Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/241371/Gau-178548.inp" -scrdir="/scratch/webmo-1704971/241371/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 178549. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C5H12 isopentane ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 3 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 C 2 B12 1 A11 8 D10 0 H 13 B13 2 A12 3 D11 0 H 13 B14 2 A13 3 D12 0 H 13 B15 2 A14 3 D13 0 H 2 B16 1 A15 8 D14 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.54 B13 1.09 B14 1.09 B15 1.09 B16 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 D1 0. D2 180. D3 -60. D4 60. D5 180. D6 -60. D7 60. D8 -60. D9 60. D10 60. D11 180. D12 -60. D13 60. D14 -60. 15 tetrahedral angles replaced. The following ModRedundant input section has been read: D 1 2 3 4 S 90 4.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.54 estimate D2E/DX2 ! ! R7 R(2,17) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,11) 1.09 estimate D2E/DX2 ! ! R10 R(3,12) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(13,14) 1.09 estimate D2E/DX2 ! ! R15 R(13,15) 1.09 estimate D2E/DX2 ! ! R16 R(13,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(2,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(2,13,15) 109.4712 estimate D2E/DX2 ! ! A27 A(2,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,13) 60.0 estimate D2E/DX2 ! ! D3 D(8,1,2,17) -60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(9,1,2,13) 180.0 estimate D2E/DX2 ! ! D6 D(9,1,2,17) 60.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(10,1,2,13) -60.0 estimate D2E/DX2 ! ! D9 D(10,1,2,17) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.0 Scan ! ! D11 D(1,2,3,11) -120.0 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 120.0 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 120.0 estimate D2E/DX2 ! ! D14 D(13,2,3,11) 0.0 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -120.0 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -120.0 estimate D2E/DX2 ! ! D17 D(17,2,3,11) 120.0 estimate D2E/DX2 ! ! D18 D(17,2,3,12) 0.0 estimate D2E/DX2 ! ! D19 D(1,2,13,14) -60.0 estimate D2E/DX2 ! ! D20 D(1,2,13,15) 60.0 estimate D2E/DX2 ! ! D21 D(1,2,13,16) 180.0 estimate D2E/DX2 ! ! D22 D(3,2,13,14) 180.0 estimate D2E/DX2 ! ! D23 D(3,2,13,15) -60.0 estimate D2E/DX2 ! ! D24 D(3,2,13,16) 60.0 estimate D2E/DX2 ! ! D25 D(17,2,13,14) 60.0 estimate D2E/DX2 ! ! D26 D(17,2,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(17,2,13,16) -60.0 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D29 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D30 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D31 D(11,3,4,5) -60.0 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 60.0 estimate D2E/DX2 ! ! D33 D(11,3,4,7) 180.0 estimate D2E/DX2 ! ! D34 D(12,3,4,5) 60.0 estimate D2E/DX2 ! ! D35 D(12,3,4,6) 180.0 estimate D2E/DX2 ! ! D36 D(12,3,4,7) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 91 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.419877 0.000000 0.855556 5 1 0 3.447538 0.000000 1.218889 6 1 0 2.248600 -0.889981 0.250000 7 1 0 2.248600 0.889981 0.250000 8 1 0 -1.027662 0.000000 -0.363333 9 1 0 0.513831 0.889981 -0.363333 10 1 0 0.513831 -0.889981 -0.363333 11 1 0 1.623203 -0.889981 2.658889 12 1 0 1.623203 0.889981 2.658889 13 6 0 -0.725963 -1.257405 2.053333 14 1 0 -1.753625 -1.257405 1.690000 15 1 0 -0.212132 -2.147386 1.690000 16 1 0 -0.725963 -1.257405 3.143333 17 1 0 -0.513831 0.889981 1.903333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.566667 2.514809 1.540000 0.000000 5 H 3.656667 3.462461 2.163046 1.090000 0.000000 6 H 2.431207 2.740870 2.163046 1.090000 1.779963 7 H 2.431207 2.740870 2.163046 1.090000 1.779963 8 H 1.090000 2.163046 3.462461 3.656667 4.746667 9 H 1.090000 2.163046 2.740870 2.431207 3.449947 10 H 1.090000 2.163046 2.740870 2.431207 3.449947 11 H 3.239837 2.163046 1.090000 2.163046 2.488748 12 H 3.239837 2.163046 1.090000 2.163046 2.488748 13 C 2.514809 1.540000 2.514809 3.593333 4.437959 14 H 2.740870 2.163046 3.462461 4.437959 5.371695 15 H 2.740870 2.163046 2.740870 3.497861 4.269239 16 H 3.462461 2.163046 2.740870 4.087946 4.764732 17 H 2.163046 1.090000 2.163046 3.239837 4.117399 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.449947 3.449947 0.000000 9 H 2.560052 1.840000 1.779963 0.000000 10 H 1.840000 2.560052 1.779963 1.779963 0.000000 11 H 2.488748 3.059760 4.117399 3.678695 3.219400 12 H 3.059760 2.488748 4.117399 3.219400 3.678695 13 C 3.497861 4.087946 2.740870 3.462461 2.740870 14 H 4.269239 4.764732 2.514809 3.737486 3.080996 15 H 3.116066 4.165861 3.080996 3.737486 2.514809 16 H 4.165861 4.672330 3.737486 4.294772 3.737486 17 H 3.678695 3.219400 2.488748 2.488748 3.059760 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 C 2.453625 3.239837 0.000000 14 H 3.532239 4.117399 1.090000 0.000000 15 H 2.426575 3.678695 1.090000 1.779963 0.000000 16 H 2.426575 3.219400 1.090000 1.779963 1.779963 17 H 2.882021 2.266667 2.163046 2.488748 3.059760 16 17 16 H 0.000000 17 H 2.488748 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9925774 3.8205196 2.9266761 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.4794399598 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.13D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.811435488 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.16624 -10.15746 -10.15294 -10.15108 -10.14956 Alpha occ. eigenvalues -- -0.81553 -0.72702 -0.68396 -0.62992 -0.54396 Alpha occ. eigenvalues -- -0.48011 -0.45752 -0.43017 -0.40181 -0.39659 Alpha occ. eigenvalues -- -0.37091 -0.36585 -0.35872 -0.31736 -0.31398 Alpha occ. eigenvalues -- -0.30856 Alpha virt. eigenvalues -- 0.00385 0.02016 0.02764 0.02791 0.04923 Alpha virt. eigenvalues -- 0.05498 0.05911 0.06200 0.06881 0.08998 Alpha virt. eigenvalues -- 0.09472 0.09895 0.10242 0.10871 0.11231 Alpha virt. eigenvalues -- 0.11711 0.13733 0.15404 0.15880 0.16815 Alpha virt. eigenvalues -- 0.17773 0.18596 0.19644 0.20116 0.20778 Alpha virt. eigenvalues -- 0.22085 0.23382 0.24286 0.24881 0.25913 Alpha virt. eigenvalues -- 0.27406 0.29099 0.29588 0.30576 0.33595 Alpha virt. eigenvalues -- 0.35901 0.38459 0.39555 0.41027 0.41779 Alpha virt. eigenvalues -- 0.44164 0.45878 0.46684 0.48691 0.49645 Alpha virt. eigenvalues -- 0.52437 0.53236 0.55454 0.56858 0.58716 Alpha virt. eigenvalues -- 0.59042 0.59239 0.60761 0.62484 0.63415 Alpha virt. eigenvalues -- 0.64193 0.66144 0.67027 0.68903 0.69309 Alpha virt. eigenvalues -- 0.70352 0.73678 0.74104 0.74503 0.75959 Alpha virt. eigenvalues -- 0.78825 0.85376 0.86226 0.87189 0.88693 Alpha virt. eigenvalues -- 0.91300 0.93809 0.96760 1.03800 1.06386 Alpha virt. eigenvalues -- 1.10130 1.12416 1.16639 1.18020 1.18245 Alpha virt. eigenvalues -- 1.20873 1.23283 1.24122 1.27037 1.29076 Alpha virt. eigenvalues -- 1.29212 1.32107 1.34130 1.36602 1.38084 Alpha virt. eigenvalues -- 1.42149 1.43693 1.47202 1.48161 1.57933 Alpha virt. eigenvalues -- 1.59675 1.69977 1.72660 1.74266 1.78407 Alpha virt. eigenvalues -- 1.80061 1.83255 1.87071 1.91637 1.92272 Alpha virt. eigenvalues -- 1.96679 1.99604 2.04110 2.06458 2.14859 Alpha virt. eigenvalues -- 2.18575 2.19147 2.22228 2.24279 2.25139 Alpha virt. eigenvalues -- 2.28417 2.29549 2.33079 2.33675 2.36550 Alpha virt. eigenvalues -- 2.37001 2.38153 2.39957 2.42372 2.44001 Alpha virt. eigenvalues -- 2.47593 2.49087 2.54993 2.61770 2.63262 Alpha virt. eigenvalues -- 2.65312 2.67834 2.70342 2.77225 2.77670 Alpha virt. eigenvalues -- 2.79452 2.81832 2.82188 2.87934 2.91301 Alpha virt. eigenvalues -- 2.92381 2.96500 3.13156 3.17955 3.19693 Alpha virt. eigenvalues -- 3.24106 3.26379 3.29896 3.32577 3.35784 Alpha virt. eigenvalues -- 3.36634 3.39497 3.42073 3.44145 3.45760 Alpha virt. eigenvalues -- 3.51693 3.53912 3.57352 3.58611 3.61332 Alpha virt. eigenvalues -- 3.61840 3.66470 3.67536 3.71677 3.74309 Alpha virt. eigenvalues -- 3.76109 3.79528 3.91306 3.98018 4.00325 Alpha virt. eigenvalues -- 4.20192 4.21432 4.24127 4.25411 4.28066 Alpha virt. eigenvalues -- 4.30728 4.34371 4.37495 4.50738 4.55848 Alpha virt. eigenvalues -- 4.60865 23.88423 23.96592 23.98238 24.03974 Alpha virt. eigenvalues -- 24.13213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250662 0.163659 0.136824 -0.179218 0.016565 -0.028516 2 C 0.163659 4.853002 0.133181 0.057823 -0.002935 0.027044 3 C 0.136824 0.133181 5.255246 0.107847 -0.010758 -0.078177 4 C -0.179218 0.057823 0.107847 5.182742 0.377608 0.451608 5 H 0.016565 -0.002935 -0.010758 0.377608 0.583158 -0.031074 6 H -0.028516 0.027044 -0.078177 0.451608 -0.031074 0.602186 7 H -0.014653 -0.017670 -0.046940 0.444014 -0.030625 -0.034657 8 H 0.390036 -0.022582 0.001829 0.015040 -0.000178 0.000932 9 H 0.409307 -0.029994 -0.005737 -0.017392 0.000985 -0.001816 10 H 0.465772 -0.070580 0.021273 -0.027297 0.000781 -0.007128 11 H 0.012865 -0.088872 0.484155 -0.057433 -0.005053 -0.007166 12 H -0.003436 -0.013189 0.401637 -0.041029 -0.005532 0.008612 13 C -0.108792 0.341830 -0.077761 0.022674 -0.001932 -0.000407 14 H -0.008074 -0.061851 0.025569 -0.001937 0.000035 -0.000147 15 H -0.018409 -0.010246 -0.020727 -0.001285 -0.000116 0.000035 16 H 0.013953 -0.036717 -0.017537 0.002218 -0.000000 0.000043 17 H -0.040586 0.443295 -0.042646 0.006037 -0.000260 -0.000688 7 8 9 10 11 12 1 C -0.014653 0.390036 0.409307 0.465772 0.012865 -0.003436 2 C -0.017670 -0.022582 -0.029994 -0.070580 -0.088872 -0.013189 3 C -0.046940 0.001829 -0.005737 0.021273 0.484155 0.401637 4 C 0.444014 0.015040 -0.017392 -0.027297 -0.057433 -0.041029 5 H -0.030625 -0.000178 0.000985 0.000781 -0.005053 -0.005532 6 H -0.034657 0.000932 -0.001816 -0.007128 -0.007166 0.008612 7 H 0.602061 0.000976 -0.004602 -0.001814 0.008504 -0.006898 8 H 0.000976 0.580761 -0.028953 -0.033786 -0.000212 -0.000151 9 H -0.004602 -0.028953 0.601987 -0.033172 -0.000454 0.000533 10 H -0.001814 -0.033786 -0.033172 0.592673 0.000088 -0.000699 11 H 0.008504 -0.000212 -0.000454 0.000088 0.609324 -0.041406 12 H -0.006898 -0.000151 0.000533 -0.000699 -0.041406 0.620818 13 C 0.001964 -0.009570 0.017489 -0.019334 -0.015188 0.009198 14 H 0.000040 0.003262 0.000003 -0.000072 0.000932 -0.000585 15 H 0.000029 -0.000088 -0.000206 0.004165 0.001108 -0.000235 16 H -0.000004 0.000010 -0.000485 -0.000180 0.001534 0.000592 17 H 0.000501 -0.005970 -0.006847 0.008773 0.005844 -0.018734 13 14 15 16 17 1 C -0.108792 -0.008074 -0.018409 0.013953 -0.040586 2 C 0.341830 -0.061851 -0.010246 -0.036717 0.443295 3 C -0.077761 0.025569 -0.020727 -0.017537 -0.042646 4 C 0.022674 -0.001937 -0.001285 0.002218 0.006037 5 H -0.001932 0.000035 -0.000116 -0.000000 -0.000260 6 H -0.000407 -0.000147 0.000035 0.000043 -0.000688 7 H 0.001964 0.000040 0.000029 -0.000004 0.000501 8 H -0.009570 0.003262 -0.000088 0.000010 -0.005970 9 H 0.017489 0.000003 -0.000206 -0.000485 -0.006847 10 H -0.019334 -0.000072 0.004165 -0.000180 0.008773 11 H -0.015188 0.000932 0.001108 0.001534 0.005844 12 H 0.009198 -0.000585 -0.000235 0.000592 -0.018734 13 C 5.093535 0.418193 0.423502 0.414259 -0.052957 14 H 0.418193 0.580367 -0.031810 -0.026322 -0.005190 15 H 0.423502 -0.031810 0.567760 -0.033407 0.007842 16 H 0.414259 -0.026322 -0.033407 0.573549 -0.006289 17 H -0.052957 -0.005190 0.007842 -0.006289 0.652068 Mulliken charges: 1 1 C -0.457959 2 C 0.334802 3 C -0.267279 4 C -0.342019 5 H 0.109331 6 H 0.099317 7 H 0.099772 8 H 0.108646 9 H 0.099354 10 H 0.100539 11 H 0.091429 12 H 0.090503 13 C -0.456703 14 H 0.107588 15 H 0.112087 16 H 0.114784 17 H 0.055808 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149419 2 C 0.390610 3 C -0.085347 4 C -0.033599 13 C -0.122245 Electronic spatial extent (au): = 834.0409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0161 Y= 0.1472 Z= 0.0662 Tot= 0.1622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5779 YY= -35.1668 ZZ= -36.1618 XY= -0.3807 XZ= 0.0749 YZ= 0.5283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6091 YY= 0.8020 ZZ= -0.1929 XY= -0.3807 XZ= 0.0749 YZ= 0.5283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.7316 YYY= 30.3317 ZZZ= -135.9694 XYY= -20.5828 XXY= 10.1251 XXZ= -45.9257 XZZ= -22.7295 YZZ= 11.1717 YYZ= -45.6819 XYZ= -0.8507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.5940 YYYY= -154.4545 ZZZZ= -571.8755 XXXY= -22.3686 XXXZ= -70.1516 YYYX= -25.1027 YYYZ= 64.5816 ZZZX= -74.7917 ZZZY= 63.7735 XXYY= -104.6017 XXZZ= -176.1332 YYZZ= -121.8309 XXYZ= 21.4995 YYXZ= -22.0228 ZZXY= -9.4075 N-N= 1.964794399598D+02 E-N=-8.503081279916D+02 KE= 1.969487684335D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018167674 0.005375139 0.006765446 2 6 -0.001271907 -0.014933367 -0.005430124 3 6 0.004586030 0.005076164 -0.012841419 4 6 0.012587916 0.000067550 0.019040519 5 1 0.003132951 -0.000132976 -0.002569956 6 1 0.008618083 0.002772232 0.000050318 7 1 0.008418408 -0.002742666 0.000058098 8 1 -0.001066362 0.000122934 -0.003268658 9 1 -0.006550255 -0.002626022 -0.006331010 10 1 -0.006502181 0.002289897 -0.004816855 11 1 0.002656880 0.001475166 0.003866809 12 1 0.003207348 -0.001390788 0.004031909 13 6 -0.001370827 0.014404076 -0.002167817 14 1 -0.002690800 -0.004320099 0.001564560 15 1 -0.000774803 -0.002999226 0.000650164 16 1 -0.001858741 -0.003549006 0.001685615 17 1 -0.002954066 0.001110991 -0.000287601 ------------------------------------------------------------------- Cartesian Forces: Max 0.019040519 RMS 0.006378275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078743258 RMS 0.014012596 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 1 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01703 0.03893 Eigenvalues --- 0.04485 0.04607 0.04896 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.07655 Eigenvalues --- 0.10635 0.14973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.21948 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.348131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.63200216D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.20378160 RMS(Int)= 0.01043875 Iteration 2 RMS(Cart)= 0.01705212 RMS(Int)= 0.00070102 Iteration 3 RMS(Cart)= 0.00022209 RMS(Int)= 0.00069671 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00069671 Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00003343 Iteration 2 RMS(Cart)= 0.00003110 RMS(Int)= 0.00003695 Iteration 3 RMS(Cart)= 0.00002076 RMS(Int)= 0.00004251 Iteration 4 RMS(Cart)= 0.00001386 RMS(Int)= 0.00004717 Iteration 5 RMS(Cart)= 0.00000925 RMS(Int)= 0.00005059 Iteration 6 RMS(Cart)= 0.00000618 RMS(Int)= 0.00005298 Iteration 7 RMS(Cart)= 0.00000412 RMS(Int)= 0.00005461 Iteration 8 RMS(Cart)= 0.00000275 RMS(Int)= 0.00005572 Iteration 9 RMS(Cart)= 0.00000184 RMS(Int)= 0.00005647 Iteration 10 RMS(Cart)= 0.00000123 RMS(Int)= 0.00005697 Iteration 11 RMS(Cart)= 0.00000082 RMS(Int)= 0.00005731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00765 0.00000 0.01484 0.01484 2.92501 R2 2.05980 0.00209 0.00000 0.00345 0.00345 2.06325 R3 2.05980 -0.00312 0.00000 -0.00513 -0.00513 2.05467 R4 2.05980 -0.00333 0.00000 -0.00548 -0.00548 2.05433 R5 2.91018 0.04462 0.00000 0.08651 0.08651 2.99669 R6 2.91018 0.00085 0.00000 0.00164 0.00164 2.91182 R7 2.05980 0.00220 0.00000 0.00362 0.00362 2.06343 R8 2.91018 0.00769 0.00000 0.01492 0.01492 2.92510 R9 2.05980 0.00136 0.00000 0.00224 0.00224 2.06204 R10 2.05980 0.00161 0.00000 0.00265 0.00265 2.06245 R11 2.05980 0.00210 0.00000 0.00345 0.00345 2.06325 R12 2.05980 -0.00365 0.00000 -0.00600 -0.00600 2.05381 R13 2.05980 -0.00359 0.00000 -0.00591 -0.00591 2.05389 R14 2.05980 0.00202 0.00000 0.00331 0.00331 2.06312 R15 2.05980 0.00187 0.00000 0.00307 0.00307 2.06287 R16 2.05980 0.00169 0.00000 0.00277 0.00277 2.06257 A1 1.91063 -0.00061 0.00000 -0.00592 -0.00583 1.90481 A2 1.91063 0.01034 0.00000 0.03343 0.03302 1.94365 A3 1.91063 0.00761 0.00000 0.02470 0.02429 1.93492 A4 1.91063 -0.00665 0.00000 -0.02361 -0.02352 1.88711 A5 1.91063 -0.00579 0.00000 -0.02205 -0.02196 1.88867 A6 1.91063 -0.00489 0.00000 -0.00654 -0.00738 1.90326 A7 1.91063 0.04169 0.00000 0.14567 0.14648 2.05711 A8 1.91063 -0.01560 0.00000 -0.03633 -0.03785 1.87278 A9 1.91063 -0.01085 0.00000 -0.04066 -0.04110 1.86953 A10 1.91063 -0.01287 0.00000 -0.02559 -0.02616 1.88447 A11 1.91063 -0.01040 0.00000 -0.03552 -0.03553 1.87510 A12 1.91063 0.00803 0.00000 -0.00758 -0.00975 1.90088 A13 1.91063 0.07874 0.00000 0.19931 0.19921 2.10984 A14 1.91063 -0.02144 0.00000 -0.04252 -0.04310 1.86753 A15 1.91063 -0.02091 0.00000 -0.04107 -0.04129 1.86934 A16 1.91063 -0.02298 0.00000 -0.04906 -0.05038 1.86025 A17 1.91063 -0.02328 0.00000 -0.05318 -0.05471 1.85593 A18 1.91063 0.00987 0.00000 -0.01348 -0.01754 1.89309 A19 1.91063 0.00061 0.00000 -0.00202 -0.00196 1.90867 A20 1.91063 0.00872 0.00000 0.02814 0.02776 1.93839 A21 1.91063 0.00849 0.00000 0.02752 0.02713 1.93777 A22 1.91063 -0.00663 0.00000 -0.02389 -0.02383 1.88681 A23 1.91063 -0.00644 0.00000 -0.02316 -0.02311 1.88752 A24 1.91063 -0.00475 0.00000 -0.00659 -0.00736 1.90327 A25 1.91063 0.00595 0.00000 0.01839 0.01828 1.92892 A26 1.91063 0.00162 0.00000 0.00434 0.00430 1.91494 A27 1.91063 0.00426 0.00000 0.01290 0.01281 1.92344 A28 1.91063 -0.00386 0.00000 -0.01175 -0.01180 1.89883 A29 1.91063 -0.00455 0.00000 -0.01261 -0.01276 1.89787 A30 1.91063 -0.00342 0.00000 -0.01126 -0.01128 1.89935 D1 3.14159 -0.00213 0.00000 0.00433 0.00440 -3.13719 D2 1.04720 -0.00235 0.00000 -0.03129 -0.03089 1.01631 D3 -1.04720 0.00402 0.00000 0.02513 0.02466 -1.02254 D4 -1.04720 -0.00432 0.00000 -0.00775 -0.00792 -1.05512 D5 3.14159 -0.00454 0.00000 -0.04337 -0.04321 3.09838 D6 1.04720 0.00183 0.00000 0.01306 0.01233 1.05953 D7 1.04720 0.00068 0.00000 0.01984 0.02016 1.06736 D8 -1.04720 0.00046 0.00000 -0.01578 -0.01514 -1.06234 D9 3.14159 0.00683 0.00000 0.04065 0.04041 -3.10118 D10 0.00000 0.00245 0.00000 0.00000 -0.00000 -0.00000 D11 -2.09440 -0.00450 0.00000 -0.03593 -0.03581 -2.13021 D12 2.09440 0.00935 0.00000 0.03177 0.03147 2.12586 D13 2.09440 0.00099 0.00000 0.02904 0.02931 2.12370 D14 -0.00000 -0.00596 0.00000 -0.00689 -0.00650 -0.00650 D15 -2.09440 0.00789 0.00000 0.06081 0.06078 -2.03362 D16 -2.09440 -0.00342 0.00000 -0.01766 -0.01738 -2.11178 D17 2.09440 -0.01037 0.00000 -0.05359 -0.05319 2.04121 D18 -0.00000 0.00348 0.00000 0.01411 0.01409 0.01409 D19 -1.04720 0.01744 0.00000 0.07384 0.07344 -0.97375 D20 1.04720 0.01736 0.00000 0.07337 0.07295 1.12015 D21 3.14159 0.01677 0.00000 0.07013 0.06966 -3.07193 D22 3.14159 -0.01618 0.00000 -0.06665 -0.06621 3.07538 D23 -1.04720 -0.01627 0.00000 -0.06713 -0.06670 -1.11390 D24 1.04720 -0.01685 0.00000 -0.07037 -0.06999 0.97721 D25 1.04720 -0.00049 0.00000 -0.00284 -0.00280 1.04440 D26 3.14159 -0.00057 0.00000 -0.00332 -0.00330 3.13830 D27 -1.04720 -0.00116 0.00000 -0.00656 -0.00658 -1.05378 D28 3.14159 0.00019 0.00000 -0.00005 -0.00025 3.14134 D29 -1.04720 -0.00222 0.00000 -0.01330 -0.01373 -1.06093 D30 1.04720 0.00250 0.00000 0.01271 0.01272 1.05991 D31 -1.04720 0.00808 0.00000 0.03989 0.03905 -1.00815 D32 1.04720 0.00568 0.00000 0.02663 0.02557 1.07277 D33 3.14159 0.01039 0.00000 0.05264 0.05202 -3.08958 D34 1.04720 -0.00816 0.00000 -0.03923 -0.03818 1.00902 D35 3.14159 -0.01057 0.00000 -0.05249 -0.05165 3.08994 D36 -1.04720 -0.00585 0.00000 -0.02648 -0.02521 -1.07241 Item Value Threshold Converged? Maximum Force 0.078743 0.000450 NO RMS Force 0.014091 0.000300 NO Maximum Displacement 0.749529 0.001800 NO RMS Displacement 0.212358 0.001200 NO Predicted change in Energy=-3.453261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257054 -0.000892 -0.067225 2 6 0 -0.016369 -0.001072 1.461799 3 6 0 1.483752 -0.000647 1.975934 4 6 0 2.666083 -0.000077 0.976898 5 1 0 3.607370 0.000413 1.530125 6 1 0 2.645233 -0.885200 0.346568 7 1 0 2.643492 0.884987 0.346469 8 1 0 -1.331641 0.003316 -0.260418 9 1 0 0.174311 0.880235 -0.535973 10 1 0 0.167167 -0.890460 -0.526025 11 1 0 1.606342 -0.885146 2.603084 12 1 0 1.608895 0.885803 2.600193 13 6 0 -0.715264 -1.248704 2.035590 14 1 0 -1.772049 -1.255360 1.761566 15 1 0 -0.243548 -2.149962 1.639531 16 1 0 -0.635181 -1.258543 3.124071 17 1 0 -0.500108 0.891689 1.863370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547851 0.000000 3 C 2.684195 1.585780 0.000000 4 C 3.104017 2.725927 1.547895 0.000000 5 H 4.181543 3.624384 2.169908 1.091825 0.000000 6 H 3.062106 3.018203 2.187762 1.086827 1.763753 7 H 3.060897 3.017271 2.187350 1.086872 1.764249 8 H 1.091823 2.167023 3.595514 4.184824 5.253559 9 H 1.087283 2.191838 2.966524 3.045103 4.102285 10 H 1.087103 2.185439 2.963944 3.048957 4.105655 11 H 3.374122 2.171937 1.091185 2.133279 2.437123 12 H 3.373887 2.173470 1.091400 2.130144 2.433694 13 C 2.487735 1.540869 2.529205 3.756781 4.527798 14 H 2.685773 2.178419 3.495783 4.678509 5.528895 15 H 2.744395 2.168163 2.777821 3.677913 4.411990 16 H 3.450947 2.174238 2.718529 4.134299 4.703709 17 H 2.140788 1.091918 2.178218 3.406735 4.216255 6 7 8 9 10 6 H 0.000000 7 H 1.770188 0.000000 8 H 4.119881 4.116714 0.000000 9 H 3.162450 2.622133 1.764315 0.000000 10 H 2.627215 3.169487 1.765165 1.770737 0.000000 11 H 2.484182 3.049814 4.197707 3.875688 3.444209 12 H 3.047831 2.479852 4.196263 3.448709 3.873878 13 C 3.778608 4.322848 2.686843 3.454948 2.732929 14 H 4.653130 5.106916 2.422115 3.691581 3.021057 15 H 3.408289 4.383826 3.070889 3.753601 2.538635 16 H 4.314513 4.802030 3.678601 4.315735 3.755323 17 H 3.918060 3.490452 2.447678 2.492352 3.054590 11 12 13 14 15 11 H 0.000000 12 H 1.770953 0.000000 13 C 2.417453 3.205716 0.000000 14 H 3.501247 4.088845 1.091754 0.000000 15 H 2.439321 3.683787 1.091625 1.775252 0.000000 16 H 2.331368 3.147784 1.091467 1.774513 1.775349 17 H 2.853322 2.234018 2.158063 2.497602 3.060649 16 17 16 H 0.000000 17 H 2.496219 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7219724 3.3820996 2.6113173 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9558405340 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.57D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.005662 -0.003009 -0.028857 Rot= 0.999999 0.000896 0.000467 -0.000024 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.822451827 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005954772 0.005243589 0.011272074 2 6 0.006358421 -0.012543751 -0.005563020 3 6 -0.001040067 0.004086019 -0.009046609 4 6 -0.013067390 0.000042765 0.004263148 5 1 0.000176844 -0.000038428 -0.000276172 6 1 0.001372550 -0.001784418 -0.003648384 7 1 0.001345134 0.001756916 -0.003586306 8 1 -0.000013730 0.000105843 -0.001037369 9 1 0.001401607 0.001668269 -0.003562344 10 1 0.001475066 -0.002171643 -0.002941778 11 1 0.000500141 0.002114848 0.004103187 12 1 0.000052552 -0.001874067 0.004730533 13 6 -0.000714418 0.009818946 0.001720186 14 1 -0.001142753 -0.002160149 0.000976917 15 1 -0.000483749 -0.001813918 0.000494329 16 1 -0.001346168 -0.002666102 0.000948010 17 1 -0.000828810 0.000215281 0.001153599 ------------------------------------------------------------------- Cartesian Forces: Max 0.013067390 RMS 0.004310307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017132867 RMS 0.003678569 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 1 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-3.45D-02 R= 3.19D-01 Trust test= 3.19D-01 RLast= 3.82D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01301 0.03120 Eigenvalues --- 0.04454 0.04898 0.05198 0.05404 0.05508 Eigenvalues --- 0.05556 0.05632 0.05650 0.05673 0.09554 Eigenvalues --- 0.12192 0.15736 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16832 0.17515 0.27020 0.28482 0.28519 Eigenvalues --- 0.28519 0.34484 0.34791 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.473991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.22686593D-04 EMin= 2.36823124D-03 Quartic linear search produced a step of -0.32961. Iteration 1 RMS(Cart)= 0.07079867 RMS(Int)= 0.00123452 Iteration 2 RMS(Cart)= 0.00212947 RMS(Int)= 0.00021657 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00021657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021657 Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00002246 Iteration 2 RMS(Cart)= 0.00002224 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00001484 RMS(Int)= 0.00002857 Iteration 4 RMS(Cart)= 0.00000990 RMS(Int)= 0.00003170 Iteration 5 RMS(Cart)= 0.00000661 RMS(Int)= 0.00003399 Iteration 6 RMS(Cart)= 0.00000441 RMS(Int)= 0.00003559 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00003668 Iteration 8 RMS(Cart)= 0.00000196 RMS(Int)= 0.00003743 Iteration 9 RMS(Cart)= 0.00000131 RMS(Int)= 0.00003793 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92501 -0.00506 -0.00489 -0.00596 -0.01085 2.91416 R2 2.06325 0.00020 -0.00114 0.00182 0.00068 2.06393 R3 2.05467 0.00344 0.00169 0.00447 0.00616 2.06083 R4 2.05433 0.00359 0.00180 0.00462 0.00642 2.06075 R5 2.99669 -0.01121 -0.02852 0.00808 -0.02044 2.97625 R6 2.91182 0.00064 -0.00054 0.00215 0.00161 2.91343 R7 2.06343 0.00097 -0.00119 0.00337 0.00218 2.06561 R8 2.92510 -0.00567 -0.00492 -0.00737 -0.01229 2.91281 R9 2.06204 0.00070 -0.00074 0.00228 0.00154 2.06358 R10 2.06245 0.00119 -0.00087 0.00339 0.00252 2.06497 R11 2.06325 0.00001 -0.00114 0.00146 0.00033 2.06358 R12 2.05381 0.00354 0.00198 0.00430 0.00628 2.06008 R13 2.05389 0.00348 0.00195 0.00422 0.00617 2.06006 R14 2.06312 0.00087 -0.00109 0.00306 0.00197 2.06509 R15 2.06287 0.00111 -0.00101 0.00341 0.00240 2.06527 R16 2.06257 0.00087 -0.00091 0.00283 0.00192 2.06449 A1 1.90481 0.00084 0.00192 0.00595 0.00779 1.91260 A2 1.94365 0.00254 -0.01088 0.01868 0.00790 1.95155 A3 1.93492 0.00128 -0.00801 0.01038 0.00250 1.93742 A4 1.88711 -0.00142 0.00775 -0.00855 -0.00089 1.88622 A5 1.88867 -0.00103 0.00724 -0.00719 -0.00000 1.88867 A6 1.90326 -0.00236 0.00243 -0.02043 -0.01771 1.88555 A7 2.05711 -0.01115 -0.04828 -0.02110 -0.06974 1.98737 A8 1.87278 0.00622 0.01248 0.00982 0.02282 1.89560 A9 1.86953 0.00205 0.01355 -0.00197 0.01071 1.88024 A10 1.88447 0.00548 0.00862 0.00813 0.01713 1.90161 A11 1.87510 0.00185 0.01171 -0.00953 0.00158 1.87669 A12 1.90088 -0.00453 0.00321 0.01760 0.02110 1.92198 A13 2.10984 -0.01713 -0.06566 0.01358 -0.05207 2.05777 A14 1.86753 0.00532 0.01421 -0.00524 0.00919 1.87672 A15 1.86934 0.00492 0.01361 -0.00708 0.00663 1.87597 A16 1.86025 0.00578 0.01661 -0.00179 0.01505 1.87530 A17 1.85593 0.00614 0.01803 -0.00141 0.01698 1.87291 A18 1.89309 -0.00474 0.00578 0.00136 0.00817 1.90127 A19 1.90867 -0.00041 0.00065 0.00096 0.00156 1.91023 A20 1.93839 0.00261 -0.00915 0.01773 0.00869 1.94708 A21 1.93777 0.00255 -0.00894 0.01725 0.00842 1.94619 A22 1.88681 -0.00107 0.00785 -0.00850 -0.00069 1.88612 A23 1.88752 -0.00103 0.00762 -0.00818 -0.00061 1.88692 A24 1.90327 -0.00285 0.00243 -0.02062 -0.01794 1.88533 A25 1.92892 0.00261 -0.00603 0.01648 0.01043 1.93935 A26 1.91494 0.00100 -0.00142 0.00481 0.00339 1.91832 A27 1.92344 0.00351 -0.00422 0.01916 0.01490 1.93834 A28 1.89883 -0.00206 0.00389 -0.01341 -0.00952 1.88931 A29 1.89787 -0.00283 0.00421 -0.01455 -0.01040 1.88747 A30 1.89935 -0.00241 0.00372 -0.01351 -0.00982 1.88953 D1 -3.13719 0.00266 -0.00145 0.01945 0.01789 -3.11930 D2 1.01631 -0.00193 0.01018 0.01533 0.02551 1.04181 D3 -1.02254 -0.00083 -0.00813 -0.00905 -0.01710 -1.03964 D4 -1.05512 0.00301 0.00261 0.02422 0.02683 -1.02828 D5 3.09838 -0.00158 0.01424 0.02011 0.03445 3.13283 D6 1.05953 -0.00048 -0.00406 -0.00428 -0.00815 1.05138 D7 1.06736 0.00263 -0.00664 0.01823 0.01140 1.07875 D8 -1.06234 -0.00196 0.00499 0.01411 0.01901 -1.04332 D9 -3.10118 -0.00086 -0.01332 -0.01027 -0.02359 -3.12477 D10 -0.00000 -0.00272 0.00000 0.00000 0.00001 0.00000 D11 -2.13021 -0.00286 0.01180 -0.00281 0.00902 -2.12119 D12 2.12586 -0.00242 -0.01037 0.00168 -0.00846 2.11741 D13 2.12370 0.00219 -0.00966 0.00486 -0.00496 2.11874 D14 -0.00650 0.00205 0.00214 0.00204 0.00405 -0.00245 D15 -2.03362 0.00249 -0.02003 0.00654 -0.01343 -2.04704 D16 -2.11178 0.00071 0.00573 0.02472 0.03010 -2.08168 D17 2.04121 0.00057 0.01753 0.02190 0.03911 2.08032 D18 0.01409 0.00101 -0.00464 0.02640 0.02163 0.03572 D19 -0.97375 -0.00296 -0.02421 -0.00829 -0.03244 -1.00619 D20 1.12015 -0.00323 -0.02404 -0.01147 -0.03548 1.08467 D21 -3.07193 -0.00338 -0.02296 -0.01317 -0.03609 -3.10802 D22 3.07538 0.00319 0.02182 0.00607 0.02786 3.10325 D23 -1.11390 0.00292 0.02199 0.00289 0.02482 -1.08908 D24 0.97721 0.00277 0.02307 0.00119 0.02421 1.00142 D25 1.04440 0.00043 0.00092 0.00357 0.00450 1.04890 D26 3.13830 0.00017 0.00109 0.00039 0.00146 3.13976 D27 -1.05378 0.00001 0.00217 -0.00131 0.00085 -1.05293 D28 3.14134 -0.00003 0.00008 0.00125 0.00142 -3.14043 D29 -1.06093 0.00000 0.00453 0.00231 0.00699 -1.05394 D30 1.05991 -0.00007 -0.00419 0.00010 -0.00409 1.05583 D31 -1.00815 -0.00005 -0.01287 0.00236 -0.01036 -1.01851 D32 1.07277 -0.00002 -0.00843 0.00341 -0.00479 1.06798 D33 -3.08958 -0.00009 -0.01715 0.00120 -0.01586 -3.10544 D34 1.00902 0.00012 0.01258 0.00240 0.01476 1.02378 D35 3.08994 0.00016 0.01703 0.00346 0.02033 3.11027 D36 -1.07241 0.00008 0.00831 0.00125 0.00926 -1.06315 Item Value Threshold Converged? Maximum Force 0.017135 0.000450 NO RMS Force 0.003664 0.000300 NO Maximum Displacement 0.261758 0.001800 NO RMS Displacement 0.071928 0.001200 NO Predicted change in Energy=-1.479998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166154 0.000694 -0.038496 2 6 0 -0.022012 -0.004493 1.496851 3 6 0 1.471509 -0.000242 1.996737 4 6 0 2.587847 0.008347 0.933910 5 1 0 3.561185 0.009285 1.428959 6 1 0 2.536129 -0.870899 0.291510 7 1 0 2.529256 0.893197 0.299870 8 1 0 -1.224704 0.020294 -0.306745 9 1 0 0.312828 0.871434 -0.487579 10 1 0 0.279828 -0.893099 -0.476018 11 1 0 1.614183 -0.889514 2.614238 12 1 0 1.607260 0.888369 2.618032 13 6 0 -0.732849 -1.254183 2.053528 14 1 0 -1.785111 -1.272441 1.759218 15 1 0 -0.253862 -2.157638 1.667831 16 1 0 -0.684254 -1.280089 3.144622 17 1 0 -0.499645 0.901359 1.879087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542107 0.000000 3 C 2.612301 1.574964 0.000000 4 C 2.920642 2.669913 1.541391 0.000000 5 H 4.005815 3.583867 2.165457 1.091999 0.000000 6 H 2.858481 2.957633 2.190721 1.090150 1.766140 7 H 2.859421 2.957631 2.190073 1.090137 1.766641 8 H 1.092186 2.167957 3.546268 4.009353 5.090925 9 H 1.090544 2.194841 2.876489 2.818024 3.868881 10 H 1.090500 2.184706 2.886489 2.850869 3.900069 11 H 3.316484 2.170012 1.092001 2.139551 2.450212 12 H 3.315133 2.169972 1.092733 2.138284 2.450409 13 C 2.504482 1.541721 2.536689 3.724856 4.519421 14 H 2.733801 2.187474 3.504352 4.630800 5.507700 15 H 2.752752 2.172331 2.781985 3.647663 4.393995 16 H 3.470025 2.186518 2.757347 4.153789 4.757072 17 H 2.144654 1.093071 2.170755 3.350140 4.181955 6 7 8 9 10 6 H 0.000000 7 H 1.764129 0.000000 8 H 3.911010 3.901558 0.000000 9 H 2.930149 2.352255 1.766676 0.000000 10 H 2.383377 2.975363 1.768207 1.764880 0.000000 11 H 2.499079 3.061326 4.173628 3.796805 3.366036 12 H 3.061131 2.494790 4.162678 3.364619 3.809048 13 C 3.733341 4.281109 2.727105 3.474034 2.748545 14 H 4.581322 5.043158 2.500684 3.747751 3.066618 15 H 3.366602 4.350248 3.095944 3.760612 2.545578 16 H 4.321869 4.810658 3.727602 4.337754 3.766729 17 H 3.857100 3.415880 2.465734 2.502421 3.061728 11 12 13 14 15 11 H 0.000000 12 H 1.777900 0.000000 13 C 2.440479 3.222624 0.000000 14 H 3.526030 4.112766 1.092797 0.000000 15 H 2.448146 3.693889 1.092896 1.771058 0.000000 16 H 2.390956 3.198522 1.092482 1.769545 1.770943 17 H 2.866346 2.232769 2.175126 2.528279 3.076117 16 17 16 H 0.000000 17 H 2.528710 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7849292 3.5036908 2.6961411 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2976938446 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.36D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.007577 0.001014 0.014787 Rot= 1.000000 -0.000247 -0.000471 -0.000206 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.824294422 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597998 0.003648671 0.006152567 2 6 0.008862741 -0.010753522 -0.006530137 3 6 -0.002213200 0.003506041 -0.007577508 4 6 -0.005904342 0.000010113 0.003696464 5 1 0.000586820 -0.000020516 -0.000788203 6 1 0.001241871 -0.000691055 -0.000964987 7 1 0.001282151 0.000708595 -0.000918613 8 1 -0.000065306 -0.000089769 -0.001450948 9 1 -0.000426679 0.000570296 -0.001220860 10 1 -0.000365187 -0.000938117 -0.001243496 11 1 0.001463053 0.002627842 0.003989349 12 1 0.001408061 -0.002931028 0.004229752 13 6 -0.001790490 0.008637738 0.000751948 14 1 -0.000570600 -0.001059723 0.000346385 15 1 -0.000147634 -0.000725025 0.000186835 16 1 -0.000373579 -0.000949089 0.000370295 17 1 -0.002389682 -0.001551452 0.000971158 ------------------------------------------------------------------- Cartesian Forces: Max 0.010753522 RMS 0.003340970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003165040 RMS 0.001327961 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 1 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.84D-03 DEPred=-1.48D-04 R= 1.24D+01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8773D-01 Trust test= 1.24D+01 RLast= 1.63D-01 DXMaxT set to 4.88D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01434 0.03429 Eigenvalues --- 0.04531 0.04804 0.04924 0.05326 0.05353 Eigenvalues --- 0.05430 0.05558 0.05581 0.05582 0.09079 Eigenvalues --- 0.11771 0.15035 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16095 Eigenvalues --- 0.16419 0.16986 0.23706 0.28141 0.28519 Eigenvalues --- 0.28596 0.31273 0.34750 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34820 0.351821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.96654435D-03 EMin= 2.36790653D-03 Quartic linear search produced a step of -0.01881. Iteration 1 RMS(Cart)= 0.03380651 RMS(Int)= 0.00063853 Iteration 2 RMS(Cart)= 0.00105750 RMS(Int)= 0.00025752 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00025752 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00001364 Iteration 2 RMS(Cart)= 0.00001345 RMS(Int)= 0.00001507 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00001734 Iteration 4 RMS(Cart)= 0.00000601 RMS(Int)= 0.00001925 Iteration 5 RMS(Cart)= 0.00000402 RMS(Int)= 0.00002064 Iteration 6 RMS(Cart)= 0.00000269 RMS(Int)= 0.00002162 Iteration 7 RMS(Cart)= 0.00000180 RMS(Int)= 0.00002230 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00002275 Iteration 9 RMS(Cart)= 0.00000080 RMS(Int)= 0.00002306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91416 -0.00208 0.00020 -0.00804 -0.00784 2.90632 R2 2.06393 0.00042 -0.00001 0.00109 0.00108 2.06501 R3 2.06083 0.00077 -0.00012 0.00255 0.00243 2.06326 R4 2.06075 0.00112 -0.00012 0.00355 0.00343 2.06418 R5 2.97625 -0.00149 0.00038 -0.00869 -0.00831 2.96794 R6 2.91343 -0.00286 -0.00003 -0.00991 -0.00994 2.90349 R7 2.06561 0.00010 -0.00004 0.00022 0.00018 2.06579 R8 2.91281 -0.00273 0.00023 -0.01032 -0.01009 2.90272 R9 2.06358 0.00031 -0.00003 0.00084 0.00081 2.06440 R10 2.06497 0.00020 -0.00005 0.00054 0.00050 2.06546 R11 2.06358 0.00017 -0.00001 0.00036 0.00036 2.06394 R12 2.06008 0.00107 -0.00012 0.00342 0.00331 2.06339 R13 2.06006 0.00104 -0.00012 0.00334 0.00322 2.06328 R14 2.06509 0.00047 -0.00004 0.00129 0.00126 2.06634 R15 2.06527 0.00047 -0.00005 0.00130 0.00125 2.06653 R16 2.06449 0.00038 -0.00004 0.00103 0.00100 2.06549 A1 1.91260 0.00141 -0.00015 0.00762 0.00746 1.92006 A2 1.95155 0.00107 -0.00015 0.00678 0.00660 1.95815 A3 1.93742 0.00083 -0.00005 0.00483 0.00476 1.94218 A4 1.88622 -0.00139 0.00002 -0.00855 -0.00856 1.87766 A5 1.88867 -0.00139 0.00000 -0.00987 -0.00987 1.87879 A6 1.88555 -0.00071 0.00033 -0.00184 -0.00154 1.88401 A7 1.98737 -0.00009 0.00131 0.01576 0.01576 2.00313 A8 1.89560 0.00125 -0.00043 0.02691 0.02528 1.92088 A9 1.88024 -0.00039 -0.00020 -0.01808 -0.01788 1.86236 A10 1.90161 0.00186 -0.00032 0.03217 0.03088 1.93249 A11 1.87669 -0.00009 -0.00003 -0.01023 -0.00972 1.86697 A12 1.92198 -0.00275 -0.00040 -0.05070 -0.05069 1.87129 A13 2.05777 -0.00302 0.00098 -0.01200 -0.01102 2.04675 A14 1.87672 0.00177 -0.00017 0.01667 0.01652 1.89324 A15 1.87597 0.00185 -0.00012 0.01781 0.01770 1.89368 A16 1.87530 0.00114 -0.00028 0.01060 0.01039 1.88570 A17 1.87291 0.00118 -0.00032 0.01118 0.01081 1.88372 A18 1.90127 -0.00317 -0.00015 -0.04972 -0.04982 1.85144 A19 1.91023 0.00067 -0.00003 0.00224 0.00221 1.91244 A20 1.94708 0.00136 -0.00016 0.00873 0.00852 1.95560 A21 1.94619 0.00139 -0.00016 0.00896 0.00876 1.95495 A22 1.88612 -0.00126 0.00001 -0.00891 -0.00890 1.87722 A23 1.88692 -0.00127 0.00001 -0.00892 -0.00891 1.87800 A24 1.88533 -0.00108 0.00034 -0.00324 -0.00298 1.88236 A25 1.93935 0.00135 -0.00020 0.00871 0.00849 1.94784 A26 1.91832 0.00031 -0.00006 0.00091 0.00085 1.91917 A27 1.93834 0.00106 -0.00028 0.00683 0.00653 1.94488 A28 1.88931 -0.00091 0.00018 -0.00594 -0.00577 1.88355 A29 1.88747 -0.00108 0.00020 -0.00466 -0.00451 1.88297 A30 1.88953 -0.00086 0.00018 -0.00663 -0.00644 1.88309 D1 -3.11930 0.00117 -0.00034 0.03028 0.03001 -3.08929 D2 1.04181 -0.00207 -0.00048 -0.04099 -0.04157 1.00024 D3 -1.03964 0.00073 0.00032 0.01473 0.01508 -1.02456 D4 -1.02828 0.00105 -0.00050 0.02897 0.02853 -0.99975 D5 3.13283 -0.00219 -0.00065 -0.04231 -0.04305 3.08978 D6 1.05138 0.00062 0.00015 0.01342 0.01359 1.06498 D7 1.07875 0.00146 -0.00021 0.03461 0.03448 1.11323 D8 -1.04332 -0.00178 -0.00036 -0.03667 -0.03711 -1.08043 D9 -3.12477 0.00103 0.00044 0.01906 0.01954 -3.10523 D10 0.00000 -0.00112 -0.00000 0.00000 -0.00001 -0.00000 D11 -2.12119 -0.00197 -0.00017 -0.01932 -0.01958 -2.14077 D12 2.11741 -0.00014 0.00016 0.02099 0.02107 2.13848 D13 2.11874 0.00179 0.00009 0.06856 0.06886 2.18761 D14 -0.00245 0.00094 -0.00008 0.04923 0.04929 0.04684 D15 -2.04704 0.00277 0.00025 0.08954 0.08994 -1.95710 D16 -2.08168 -0.00052 -0.00057 0.02002 0.01955 -2.06213 D17 2.08032 -0.00137 -0.00074 0.00070 -0.00003 2.08029 D18 0.03572 0.00047 -0.00041 0.04101 0.04063 0.07635 D19 -1.00619 0.00119 0.00061 0.03368 0.03457 -0.97162 D20 1.08467 0.00112 0.00067 0.03243 0.03336 1.11804 D21 -3.10802 0.00093 0.00068 0.02911 0.03005 -3.07797 D22 3.10325 -0.00072 -0.00052 -0.02406 -0.02491 3.07834 D23 -1.08908 -0.00079 -0.00047 -0.02531 -0.02612 -1.11520 D24 1.00142 -0.00098 -0.00046 -0.02863 -0.02944 0.97198 D25 1.04890 -0.00012 -0.00008 -0.00134 -0.00134 1.04756 D26 3.13976 -0.00019 -0.00003 -0.00259 -0.00255 3.13721 D27 -1.05293 -0.00038 -0.00002 -0.00591 -0.00586 -1.05879 D28 -3.14043 0.00007 -0.00003 0.00488 0.00482 -3.13561 D29 -1.05394 -0.00020 -0.00013 0.00073 0.00055 -1.05338 D30 1.05583 0.00033 0.00008 0.00889 0.00896 1.06478 D31 -1.01851 0.00125 0.00019 0.02732 0.02754 -0.99098 D32 1.06798 0.00098 0.00009 0.02317 0.02327 1.09125 D33 -3.10544 0.00151 0.00030 0.03133 0.03167 -3.07377 D34 1.02378 -0.00126 -0.00028 -0.01952 -0.01979 1.00399 D35 3.11027 -0.00153 -0.00038 -0.02366 -0.02406 3.08621 D36 -1.06315 -0.00099 -0.00017 -0.01551 -0.01566 -1.07880 Item Value Threshold Converged? Maximum Force 0.003165 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.106650 0.001800 NO RMS Displacement 0.033753 0.001200 NO Predicted change in Energy=-1.059171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158411 -0.012219 -0.047118 2 6 0 -0.001615 -0.041467 1.482549 3 6 0 1.483685 -0.016599 1.992399 4 6 0 2.591798 0.033112 0.929822 5 1 0 3.568120 0.039966 1.419333 6 1 0 2.562263 -0.833303 0.265972 7 1 0 2.526047 0.930747 0.311721 8 1 0 -1.217567 0.021668 -0.313877 9 1 0 0.322424 0.860040 -0.494395 10 1 0 0.270400 -0.905554 -0.506713 11 1 0 1.650913 -0.898790 2.614637 12 1 0 1.609929 0.846628 2.650837 13 6 0 -0.756902 -1.245182 2.066773 14 1 0 -1.809905 -1.241347 1.772106 15 1 0 -0.310299 -2.176401 1.707259 16 1 0 -0.713959 -1.251865 3.158919 17 1 0 -0.485490 0.860949 1.865334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537960 0.000000 3 C 2.618421 1.570568 0.000000 4 C 2.918924 2.652708 1.536051 0.000000 5 H 4.005027 3.571224 2.162515 1.092188 0.000000 6 H 2.859068 2.946274 2.193373 1.091899 1.761985 7 H 2.867798 2.950443 2.192865 1.091843 1.762444 8 H 1.092757 2.170177 3.552061 4.007265 5.089907 9 H 1.091830 2.196821 2.881175 2.803973 3.856089 10 H 1.092317 2.185819 2.916824 2.886800 3.934288 11 H 3.338354 2.178871 1.092432 2.142966 2.446569 12 H 3.338204 2.179606 1.092995 2.141907 2.449861 13 C 2.519311 1.536459 2.556400 3.760383 4.558136 14 H 2.747320 2.189399 3.520834 4.659256 5.539798 15 H 2.790089 2.168807 2.822132 3.729412 4.476307 16 H 3.481958 2.186942 2.777821 4.189041 4.799082 17 H 2.127646 1.093167 2.159604 3.321174 4.159890 6 7 8 9 10 6 H 0.000000 7 H 1.765014 0.000000 8 H 3.918457 3.902876 0.000000 9 H 2.909028 2.347505 1.762675 0.000000 10 H 2.419689 3.021552 1.763795 1.766403 0.000000 11 H 2.520134 3.068629 4.201382 3.811095 3.413017 12 H 3.068662 2.513525 4.179093 3.398578 3.851571 13 C 3.798602 4.311917 2.735803 3.486615 2.791689 14 H 4.642283 5.064701 2.509461 3.754954 3.103779 15 H 3.483221 4.432466 3.120838 3.803629 2.618002 16 H 4.390668 4.834042 3.733071 4.345220 3.811266 17 H 3.836306 3.389387 2.447303 2.494203 3.052624 11 12 13 14 15 11 H 0.000000 12 H 1.746275 0.000000 13 C 2.493535 3.212272 0.000000 14 H 3.578333 4.102081 1.093462 0.000000 15 H 2.510374 3.703554 1.093559 1.768431 0.000000 16 H 2.452249 3.172109 1.093010 1.767614 1.767773 17 H 2.867465 2.237856 2.133080 2.486446 3.046502 16 17 16 H 0.000000 17 H 2.487879 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8362138 3.4839365 2.6608402 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1185923067 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.36D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.005115 -0.012773 -0.005514 Rot= 0.999999 0.000835 0.000248 -0.000611 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825362224 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437876 -0.000047926 0.002683654 2 6 0.001591790 -0.000397967 -0.000429912 3 6 -0.001994672 0.000471496 -0.004422135 4 6 -0.001696417 -0.000119892 0.002070437 5 1 0.000673284 0.000053324 -0.000439969 6 1 0.000220814 0.000058417 -0.000114199 7 1 0.000351850 0.000008514 -0.000073369 8 1 -0.000067439 -0.000113104 -0.000163030 9 1 -0.000173609 -0.000203905 -0.000000761 10 1 -0.000115994 -0.000323858 -0.000940328 11 1 0.000345531 -0.000531141 0.000967536 12 1 -0.000077286 -0.000372508 0.001176014 13 6 0.001410536 0.001721437 -0.000848367 14 1 0.000153692 0.000082471 -0.000061610 15 1 -0.000426238 -0.001347097 0.000378061 16 1 0.000170135 -0.000064585 0.000021778 17 1 -0.000803850 0.001126323 0.000196201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004422135 RMS 0.001046648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337412 RMS 0.000571211 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 1 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-03 DEPred=-1.06D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.2026D-01 6.3828D-01 Trust test= 1.01D+00 RLast= 2.13D-01 DXMaxT set to 6.38D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01363 0.03502 Eigenvalues --- 0.04391 0.04520 0.05052 0.05249 0.05282 Eigenvalues --- 0.05411 0.05526 0.05530 0.05544 0.09115 Eigenvalues --- 0.11810 0.13186 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16273 0.16644 Eigenvalues --- 0.16800 0.17909 0.26953 0.27535 0.28524 Eigenvalues --- 0.28654 0.29617 0.34520 0.34807 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34899 0.356291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.64836537D-04 EMin= 2.36499456D-03 Quartic linear search produced a step of 0.10710. Iteration 1 RMS(Cart)= 0.00949713 RMS(Int)= 0.00007934 Iteration 2 RMS(Cart)= 0.00008561 RMS(Int)= 0.00003179 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003179 Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000299 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000332 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90632 -0.00159 -0.00084 -0.00649 -0.00733 2.89900 R2 2.06501 0.00010 0.00012 0.00035 0.00047 2.06548 R3 2.06326 -0.00024 0.00026 -0.00056 -0.00030 2.06296 R4 2.06418 0.00061 0.00037 0.00215 0.00251 2.06669 R5 2.96794 -0.00234 -0.00089 -0.00956 -0.01045 2.95750 R6 2.90349 -0.00114 -0.00107 -0.00435 -0.00542 2.89807 R7 2.06579 0.00135 0.00002 0.00437 0.00439 2.07017 R8 2.90272 -0.00132 -0.00108 -0.00549 -0.00657 2.89615 R9 2.06440 0.00103 0.00009 0.00332 0.00341 2.06781 R10 2.06546 0.00041 0.00005 0.00137 0.00143 2.06689 R11 2.06394 0.00040 0.00004 0.00130 0.00134 2.06527 R12 2.06339 0.00002 0.00035 0.00025 0.00061 2.06400 R13 2.06328 0.00003 0.00035 0.00028 0.00062 2.06391 R14 2.06634 -0.00013 0.00013 -0.00034 -0.00021 2.06614 R15 2.06653 0.00085 0.00013 0.00277 0.00291 2.06943 R16 2.06549 0.00003 0.00011 0.00017 0.00027 2.06576 A1 1.92006 -0.00004 0.00080 -0.00071 0.00009 1.92015 A2 1.95815 -0.00004 0.00071 -0.00005 0.00064 1.95880 A3 1.94218 0.00108 0.00051 0.00808 0.00857 1.95076 A4 1.87766 -0.00008 -0.00092 -0.00177 -0.00269 1.87497 A5 1.87879 -0.00055 -0.00106 -0.00378 -0.00484 1.87395 A6 1.88401 -0.00042 -0.00016 -0.00226 -0.00244 1.88157 A7 2.00313 0.00058 0.00169 0.00060 0.00214 2.00527 A8 1.92088 0.00004 0.00271 0.00192 0.00449 1.92537 A9 1.86236 -0.00022 -0.00191 -0.00228 -0.00414 1.85821 A10 1.93249 -0.00065 0.00331 -0.00355 -0.00035 1.93213 A11 1.86697 0.00014 -0.00104 0.00196 0.00097 1.86794 A12 1.87129 0.00011 -0.00543 0.00150 -0.00388 1.86741 A13 2.04675 0.00090 -0.00118 0.00478 0.00356 2.05031 A14 1.89324 -0.00020 0.00177 -0.00355 -0.00177 1.89147 A15 1.89368 -0.00029 0.00190 0.00256 0.00438 1.89805 A16 1.88570 -0.00022 0.00111 -0.00453 -0.00339 1.88231 A17 1.88372 0.00001 0.00116 0.00794 0.00904 1.89276 A18 1.85144 -0.00030 -0.00534 -0.00863 -0.01394 1.83750 A19 1.91244 0.00087 0.00024 0.00638 0.00661 1.91905 A20 1.95560 0.00014 0.00091 0.00110 0.00200 1.95761 A21 1.95495 0.00023 0.00094 0.00151 0.00244 1.95739 A22 1.87722 -0.00050 -0.00095 -0.00282 -0.00379 1.87343 A23 1.87800 -0.00058 -0.00095 -0.00383 -0.00480 1.87320 A24 1.88236 -0.00023 -0.00032 -0.00283 -0.00316 1.87919 A25 1.94784 -0.00045 0.00091 -0.00336 -0.00246 1.94538 A26 1.91917 0.00180 0.00009 0.01380 0.01389 1.93306 A27 1.94488 -0.00033 0.00070 -0.00257 -0.00188 1.94299 A28 1.88355 -0.00058 -0.00062 -0.00276 -0.00339 1.88016 A29 1.88297 0.00019 -0.00048 -0.00150 -0.00199 1.88097 A30 1.88309 -0.00068 -0.00069 -0.00395 -0.00464 1.87845 D1 -3.08929 -0.00020 0.00321 0.00119 0.00442 -3.08487 D2 1.00024 0.00019 -0.00445 0.00392 -0.00054 0.99970 D3 -1.02456 0.00016 0.00161 0.00243 0.00405 -1.02052 D4 -0.99975 -0.00037 0.00306 -0.00156 0.00150 -0.99825 D5 3.08978 0.00003 -0.00461 0.00117 -0.00346 3.08632 D6 1.06498 -0.00000 0.00146 -0.00032 0.00113 1.06611 D7 1.11323 -0.00018 0.00369 0.00124 0.00495 1.11817 D8 -1.08043 0.00022 -0.00397 0.00397 -0.00002 -1.08045 D9 -3.10523 0.00019 0.00209 0.00247 0.00457 -3.10066 D10 -0.00000 0.00016 -0.00000 0.00000 0.00000 -0.00000 D11 -2.14077 -0.00002 -0.00210 0.00553 0.00342 -2.13735 D12 2.13848 0.00059 0.00226 0.01621 0.01847 2.15694 D13 2.18761 0.00014 0.00738 0.00012 0.00751 2.19512 D14 0.04684 -0.00005 0.00528 0.00564 0.01093 0.05777 D15 -1.95710 0.00057 0.00963 0.01632 0.02598 -1.93112 D16 -2.06213 -0.00000 0.00209 0.00115 0.00325 -2.05888 D17 2.08029 -0.00019 -0.00000 0.00668 0.00667 2.08696 D18 0.07635 0.00042 0.00435 0.01736 0.02172 0.09807 D19 -0.97162 -0.00002 0.00370 -0.01194 -0.00820 -0.97982 D20 1.11804 0.00016 0.00357 -0.00841 -0.00481 1.11323 D21 -3.07797 0.00028 0.00322 -0.00592 -0.00267 -3.08064 D22 3.07834 -0.00032 -0.00267 -0.01150 -0.01420 3.06414 D23 -1.11520 -0.00014 -0.00280 -0.00797 -0.01080 -1.12600 D24 0.97198 -0.00002 -0.00315 -0.00548 -0.00867 0.96332 D25 1.04756 -0.00019 -0.00014 -0.01281 -0.01294 1.03462 D26 3.13721 -0.00002 -0.00027 -0.00928 -0.00955 3.12767 D27 -1.05879 0.00010 -0.00063 -0.00679 -0.00741 -1.06620 D28 -3.13561 0.00003 0.00052 0.01519 0.01572 -3.11989 D29 -1.05338 0.00007 0.00006 0.01659 0.01667 -1.03672 D30 1.06478 0.00003 0.00096 0.01480 0.01577 1.08055 D31 -0.99098 0.00022 0.00295 0.01016 0.01312 -0.97786 D32 1.09125 0.00027 0.00249 0.01156 0.01406 1.10531 D33 -3.07377 0.00023 0.00339 0.00977 0.01317 -3.06060 D34 1.00399 -0.00024 -0.00212 0.00182 -0.00031 1.00367 D35 3.08621 -0.00019 -0.00258 0.00323 0.00063 3.08684 D36 -1.07880 -0.00023 -0.00168 0.00143 -0.00026 -1.07907 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.024990 0.001800 NO RMS Displacement 0.009508 0.001200 NO Predicted change in Energy=-9.149685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156773 -0.016738 -0.048412 2 6 0 0.000743 -0.044924 1.477302 3 6 0 1.479981 -0.015284 1.987522 4 6 0 2.590740 0.037592 0.932909 5 1 0 3.568729 0.031678 1.420685 6 1 0 2.558697 -0.820079 0.257396 7 1 0 2.536865 0.942066 0.323101 8 1 0 -1.216307 0.018175 -0.314554 9 1 0 0.321953 0.855804 -0.497005 10 1 0 0.268232 -0.909050 -0.516614 11 1 0 1.648590 -0.900618 2.608095 12 1 0 1.602246 0.837038 2.661976 13 6 0 -0.752725 -1.242788 2.068331 14 1 0 -1.808011 -1.232177 1.782533 15 1 0 -0.321157 -2.185307 1.715278 16 1 0 -0.702790 -1.244356 3.160343 17 1 0 -0.487582 0.859351 1.856671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534083 0.000000 3 C 2.612277 1.565039 0.000000 4 C 2.918008 2.647878 1.532576 0.000000 5 H 4.004991 3.569257 2.164804 1.092896 0.000000 6 H 2.848272 2.938055 2.191952 1.092219 1.760367 7 H 2.883230 2.956052 2.191762 1.092173 1.760182 8 H 1.093006 2.167012 3.545510 4.006264 5.089970 9 H 1.091671 2.193713 2.876230 2.803841 3.859828 10 H 1.093646 2.189513 2.921960 2.896773 3.940987 11 H 3.331307 2.174006 1.094237 2.138722 2.442550 12 H 3.342047 2.178558 1.093750 2.146137 2.460988 13 C 2.517729 1.533594 2.549171 3.755971 4.551777 14 H 2.748862 2.185024 3.511943 4.656521 5.535123 15 H 2.800056 2.177497 2.833234 3.746001 4.486983 16 H 3.478691 2.183168 2.765975 4.177582 4.785451 17 H 2.122807 1.095488 2.157178 3.317332 4.162785 6 7 8 9 10 6 H 0.000000 7 H 1.763504 0.000000 8 H 3.909022 3.917458 0.000000 9 H 2.894949 2.363440 1.761009 0.000000 10 H 2.419347 3.046055 1.761939 1.765780 0.000000 11 H 2.522016 3.066874 4.194483 3.806130 3.416031 12 H 3.072920 2.520889 4.180251 3.408616 3.864175 13 C 3.797853 4.317502 2.735522 3.484247 2.799228 14 H 4.643706 5.072990 2.512224 3.754026 3.114687 15 H 3.504686 4.459474 3.126795 3.815251 2.637717 16 H 4.386845 4.829674 3.732639 4.340157 3.817765 17 H 3.828574 3.392044 2.439843 2.489006 3.054665 11 12 13 14 15 11 H 0.000000 12 H 1.739109 0.000000 13 C 2.484902 3.197496 0.000000 14 H 3.569254 4.084718 1.093353 0.000000 15 H 2.515442 3.705440 1.095098 1.767403 0.000000 16 H 2.439697 3.145435 1.093154 1.766358 1.766139 17 H 2.867989 2.239731 2.129341 2.474575 3.052480 16 17 16 H 0.000000 17 H 2.484242 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8500592 3.4931493 2.6650249 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2999019669 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.34D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.001351 -0.003625 -0.002609 Rot= 1.000000 0.000530 0.000224 -0.000473 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825456251 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064090 -0.000697339 -0.000064166 2 6 0.000371426 0.001368832 0.000353447 3 6 -0.000207081 -0.001470589 -0.000582985 4 6 0.000084305 0.000739125 0.000422129 5 1 0.000047619 0.000040207 -0.000057878 6 1 -0.000072791 0.000053543 0.000163763 7 1 0.000065394 0.000034355 -0.000079350 8 1 -0.000079219 -0.000055383 -0.000041102 9 1 0.000016934 -0.000032729 0.000044909 10 1 -0.000102773 0.000110268 -0.000036110 11 1 0.000130408 -0.000291650 0.000044830 12 1 0.000009252 0.000148710 -0.000046993 13 6 -0.000012589 -0.000125739 -0.000042016 14 1 -0.000074281 -0.000022059 -0.000061773 15 1 -0.000035681 0.000066821 0.000057708 16 1 0.000062478 0.000030548 0.000052219 17 1 -0.000139313 0.000103079 -0.000126633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470589 RMS 0.000349207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668798 RMS 0.000170753 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 1 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.40D-05 DEPred=-9.15D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 1.0735D+00 2.1354D-01 Trust test= 1.03D+00 RLast= 7.12D-02 DXMaxT set to 6.38D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00237 0.00238 0.00242 0.01335 0.03454 Eigenvalues --- 0.04394 0.04510 0.05062 0.05238 0.05244 Eigenvalues --- 0.05429 0.05447 0.05498 0.05517 0.09180 Eigenvalues --- 0.11821 0.12844 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16438 0.16771 Eigenvalues --- 0.16882 0.17712 0.25718 0.27707 0.28598 Eigenvalues --- 0.29447 0.30655 0.34343 0.34790 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34852 0.35174 0.353491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.72315407D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89181 0.10819 Iteration 1 RMS(Cart)= 0.00294724 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89900 0.00011 0.00079 -0.00069 0.00010 2.89910 R2 2.06548 0.00009 -0.00005 0.00030 0.00025 2.06573 R3 2.06296 -0.00004 0.00003 -0.00009 -0.00006 2.06290 R4 2.06669 -0.00011 -0.00027 0.00005 -0.00022 2.06647 R5 2.95750 -0.00000 0.00113 -0.00176 -0.00063 2.95686 R6 2.89807 0.00007 0.00059 -0.00043 0.00015 2.89823 R7 2.07017 0.00010 -0.00047 0.00088 0.00041 2.07058 R8 2.89615 -0.00019 0.00071 -0.00164 -0.00093 2.89522 R9 2.06781 0.00028 -0.00037 0.00127 0.00090 2.06871 R10 2.06689 0.00009 -0.00015 0.00045 0.00030 2.06719 R11 2.06527 0.00002 -0.00014 0.00021 0.00007 2.06534 R12 2.06400 -0.00014 -0.00007 -0.00027 -0.00034 2.06366 R13 2.06391 0.00007 -0.00007 0.00034 0.00027 2.06418 R14 2.06614 0.00009 0.00002 0.00023 0.00025 2.06639 R15 2.06943 -0.00009 -0.00031 0.00013 -0.00019 2.06925 R16 2.06576 0.00006 -0.00003 0.00020 0.00017 2.06593 A1 1.92015 0.00001 -0.00001 0.00012 0.00011 1.92026 A2 1.95880 -0.00007 -0.00007 -0.00037 -0.00044 1.95836 A3 1.95076 0.00014 -0.00093 0.00193 0.00101 1.95176 A4 1.87497 0.00003 0.00029 -0.00003 0.00026 1.87524 A5 1.87395 -0.00009 0.00052 -0.00122 -0.00069 1.87326 A6 1.88157 -0.00003 0.00026 -0.00056 -0.00030 1.88127 A7 2.00527 0.00033 -0.00023 0.00153 0.00130 2.00657 A8 1.92537 -0.00032 -0.00049 0.00077 0.00028 1.92565 A9 1.85821 0.00005 0.00045 -0.00260 -0.00216 1.85606 A10 1.93213 -0.00013 0.00004 -0.00003 0.00001 1.93214 A11 1.86794 0.00002 -0.00011 0.00078 0.00068 1.86862 A12 1.86741 0.00005 0.00042 -0.00073 -0.00031 1.86710 A13 2.05031 0.00067 -0.00039 0.00267 0.00229 2.05260 A14 1.89147 -0.00012 0.00019 0.00015 0.00034 1.89181 A15 1.89805 -0.00022 -0.00047 -0.00052 -0.00098 1.89707 A16 1.88231 -0.00004 0.00037 -0.00168 -0.00132 1.88099 A17 1.89276 -0.00048 -0.00098 -0.00005 -0.00103 1.89173 A18 1.83750 0.00016 0.00151 -0.00096 0.00055 1.83805 A19 1.91905 0.00012 -0.00071 0.00168 0.00097 1.92002 A20 1.95761 -0.00021 -0.00022 -0.00129 -0.00150 1.95611 A21 1.95739 0.00014 -0.00026 0.00126 0.00100 1.95839 A22 1.87343 0.00003 0.00041 -0.00046 -0.00004 1.87339 A23 1.87320 -0.00010 0.00052 -0.00086 -0.00035 1.87286 A24 1.87919 0.00003 0.00034 -0.00044 -0.00009 1.87910 A25 1.94538 0.00001 0.00027 -0.00010 0.00017 1.94555 A26 1.93306 0.00004 -0.00150 0.00198 0.00048 1.93354 A27 1.94299 -0.00009 0.00020 -0.00079 -0.00058 1.94241 A28 1.88016 -0.00002 0.00037 -0.00052 -0.00015 1.88001 A29 1.88097 0.00005 0.00022 0.00019 0.00041 1.88138 A30 1.87845 0.00000 0.00050 -0.00084 -0.00033 1.87811 D1 -3.08487 -0.00015 -0.00048 0.00139 0.00091 -3.08396 D2 0.99970 0.00003 0.00006 -0.00044 -0.00038 0.99932 D3 -1.02052 0.00010 -0.00044 0.00148 0.00104 -1.01948 D4 -0.99825 -0.00015 -0.00016 0.00119 0.00103 -0.99721 D5 3.08632 0.00004 0.00037 -0.00063 -0.00026 3.08606 D6 1.06611 0.00011 -0.00012 0.00128 0.00116 1.06727 D7 1.11817 -0.00014 -0.00053 0.00160 0.00106 1.11923 D8 -1.08045 0.00005 0.00000 -0.00023 -0.00023 -1.08068 D9 -3.10066 0.00012 -0.00049 0.00168 0.00119 -3.09947 D10 -0.00000 0.00062 -0.00000 0.00000 0.00000 -0.00000 D11 -2.13735 0.00029 -0.00037 0.00019 -0.00018 -2.13753 D12 2.15694 0.00028 -0.00200 0.00150 -0.00050 2.15645 D13 2.19512 0.00034 -0.00081 0.00225 0.00144 2.19655 D14 0.05777 0.00001 -0.00118 0.00244 0.00125 0.05903 D15 -1.93112 0.00001 -0.00281 0.00375 0.00094 -1.93018 D16 -2.05888 0.00035 -0.00035 0.00181 0.00146 -2.05742 D17 2.08696 0.00002 -0.00072 0.00200 0.00128 2.08824 D18 0.09807 0.00001 -0.00235 0.00331 0.00096 0.09903 D19 -0.97982 0.00007 0.00089 0.00350 0.00439 -0.97543 D20 1.11323 0.00008 0.00052 0.00412 0.00464 1.11787 D21 -3.08064 0.00005 0.00029 0.00386 0.00415 -3.07649 D22 3.06414 -0.00002 0.00154 0.00091 0.00245 3.06658 D23 -1.12600 -0.00001 0.00117 0.00153 0.00269 -1.12331 D24 0.96332 -0.00004 0.00094 0.00127 0.00221 0.96553 D25 1.03462 -0.00001 0.00140 0.00041 0.00181 1.03643 D26 3.12767 -0.00000 0.00103 0.00102 0.00206 3.12972 D27 -1.06620 -0.00003 0.00080 0.00077 0.00157 -1.06463 D28 -3.11989 -0.00015 -0.00170 -0.00387 -0.00557 -3.12546 D29 -1.03672 -0.00018 -0.00180 -0.00414 -0.00595 -1.04266 D30 1.08055 -0.00020 -0.00171 -0.00473 -0.00643 1.07412 D31 -0.97786 0.00013 -0.00142 -0.00314 -0.00456 -0.98242 D32 1.10531 0.00010 -0.00152 -0.00341 -0.00493 1.10038 D33 -3.06060 0.00009 -0.00142 -0.00399 -0.00542 -3.06602 D34 1.00367 0.00005 0.00003 -0.00512 -0.00509 0.99858 D35 3.08684 0.00003 -0.00007 -0.00540 -0.00546 3.08138 D36 -1.07907 0.00001 0.00003 -0.00598 -0.00595 -1.08502 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.010489 0.001800 NO RMS Displacement 0.002948 0.001200 NO Predicted change in Energy=-3.365220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158920 -0.015689 -0.048741 2 6 0 0.001189 -0.045529 1.476726 3 6 0 1.480310 -0.016489 1.986289 4 6 0 2.592715 0.037549 0.934186 5 1 0 3.570201 0.036752 1.423085 6 1 0 2.564248 -0.822796 0.262211 7 1 0 2.537070 0.939448 0.320476 8 1 0 -1.218976 0.020436 -0.313183 9 1 0 0.320044 0.856929 -0.496856 10 1 0 0.264013 -0.907507 -0.519482 11 1 0 1.649524 -0.902702 2.606279 12 1 0 1.601971 0.835757 2.661203 13 6 0 -0.752693 -1.242953 2.068334 14 1 0 -1.807695 -1.233386 1.780947 15 1 0 -0.320387 -2.185962 1.717812 16 1 0 -0.703898 -1.242533 3.160488 17 1 0 -0.487284 0.859057 1.855782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534137 0.000000 3 C 2.613125 1.564704 0.000000 4 C 2.922409 2.649011 1.532085 0.000000 5 H 4.009410 3.570364 2.165104 1.092933 0.000000 6 H 2.857229 2.940827 2.190318 1.092041 1.760225 7 H 2.883916 2.955976 2.192143 1.092318 1.760104 8 H 1.093139 2.167240 3.546136 4.010637 5.094223 9 H 1.091639 2.193428 2.876645 2.807899 3.862950 10 H 1.093531 2.190189 2.924410 2.903297 3.949186 11 H 3.332626 2.174315 1.094713 2.137657 2.443670 12 H 3.342079 2.177649 1.093908 2.145064 2.458714 13 C 2.518084 1.533675 2.548970 3.757356 4.554273 14 H 2.747544 2.185317 3.511977 4.657884 5.537425 15 H 2.803010 2.177840 2.832173 3.747564 4.490434 16 H 3.478692 2.182892 2.766350 4.178838 4.787803 17 H 2.121370 1.095703 2.157554 3.318224 4.162523 6 7 8 9 10 6 H 0.000000 7 H 1.763416 0.000000 8 H 3.918533 3.918417 0.000000 9 H 2.904154 2.364328 1.761261 0.000000 10 H 2.430905 3.046893 1.761504 1.765470 0.000000 11 H 2.517491 3.066945 4.195680 3.807003 3.419071 12 H 3.071146 2.522730 4.179649 3.408391 3.865987 13 C 3.800093 4.317455 2.735908 3.484317 2.800536 14 H 4.646399 5.072589 2.510784 3.753009 3.112899 15 H 3.506867 4.459349 3.130590 3.817603 2.642244 16 H 4.388276 4.830174 3.731861 4.339627 3.819852 17 H 3.831441 3.392691 2.437840 2.487306 3.054026 11 12 13 14 15 11 H 0.000000 12 H 1.739976 0.000000 13 C 2.485116 3.196399 0.000000 14 H 3.569718 4.084363 1.093486 0.000000 15 H 2.513301 3.703543 1.094998 1.767335 0.000000 16 H 2.441562 3.144138 1.093244 1.766801 1.765915 17 H 2.869319 2.239248 2.129334 2.475359 3.052709 16 17 16 H 0.000000 17 H 2.483115 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8490010 3.4903011 2.6626207 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2697224085 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.34D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000042 0.000448 0.000002 Rot= 1.000000 -0.000116 -0.000031 0.000046 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.825459443 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019169 -0.000764399 -0.000130504 2 6 0.000036540 0.001426965 0.000153267 3 6 -0.000044635 -0.001375710 0.000008043 4 6 0.000015433 0.000764807 -0.000008304 5 1 -0.000033981 0.000004184 0.000010315 6 1 -0.000012541 -0.000022684 -0.000031425 7 1 0.000027500 -0.000008048 -0.000004151 8 1 0.000001672 -0.000007130 0.000015070 9 1 0.000007163 0.000002940 0.000017458 10 1 0.000005801 0.000006345 -0.000015503 11 1 -0.000000743 -0.000013250 -0.000033005 12 1 -0.000021749 0.000011321 0.000011696 13 6 -0.000042956 -0.000076504 0.000028118 14 1 0.000008318 0.000010347 -0.000001882 15 1 0.000006801 0.000037907 -0.000008978 16 1 0.000017332 0.000010387 0.000001997 17 1 0.000010877 -0.000007477 -0.000012215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426965 RMS 0.000318093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627634 RMS 0.000122294 Search for a local minimum. Step number 6 out of a maximum of 92 on scan point 1 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.19D-06 DEPred=-3.37D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.0735D+00 6.0177D-02 Trust test= 9.48D-01 RLast= 2.01D-02 DXMaxT set to 6.38D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00236 0.00238 0.00262 0.01294 0.03610 Eigenvalues --- 0.04391 0.04486 0.05044 0.05244 0.05271 Eigenvalues --- 0.05428 0.05436 0.05488 0.05531 0.09259 Eigenvalues --- 0.11765 0.12650 0.15142 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16145 0.16457 0.16710 Eigenvalues --- 0.16989 0.17779 0.24667 0.28001 0.28639 Eigenvalues --- 0.29640 0.31379 0.34323 0.34706 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34928 0.35227 0.360671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.40511163D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79003 0.23838 -0.02840 Iteration 1 RMS(Cart)= 0.00083445 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89910 0.00009 -0.00023 0.00056 0.00033 2.89943 R2 2.06573 -0.00001 -0.00004 0.00003 -0.00001 2.06573 R3 2.06290 -0.00000 0.00000 -0.00001 -0.00001 2.06289 R4 2.06647 0.00000 0.00012 -0.00013 -0.00001 2.06646 R5 2.95686 -0.00009 -0.00016 -0.00014 -0.00030 2.95656 R6 2.89823 0.00003 -0.00019 0.00030 0.00011 2.89834 R7 2.07058 -0.00002 0.00004 -0.00008 -0.00004 2.07054 R8 2.89522 0.00005 0.00001 0.00013 0.00014 2.89536 R9 2.06871 -0.00001 -0.00009 0.00010 0.00001 2.06871 R10 2.06719 0.00001 -0.00002 0.00006 0.00004 2.06723 R11 2.06534 -0.00003 0.00002 -0.00009 -0.00007 2.06527 R12 2.06366 0.00004 0.00009 -0.00001 0.00008 2.06374 R13 2.06418 -0.00001 -0.00004 0.00003 -0.00001 2.06417 R14 2.06639 -0.00001 -0.00006 0.00005 -0.00001 2.06638 R15 2.06925 -0.00003 0.00012 -0.00021 -0.00009 2.06916 R16 2.06593 0.00000 -0.00003 0.00004 0.00001 2.06594 A1 1.92026 -0.00002 -0.00002 -0.00010 -0.00012 1.92014 A2 1.95836 -0.00003 0.00011 -0.00033 -0.00022 1.95815 A3 1.95176 0.00003 0.00003 0.00017 0.00020 1.95197 A4 1.87524 0.00002 -0.00013 0.00023 0.00010 1.87534 A5 1.87326 0.00000 0.00001 0.00002 0.00003 1.87329 A6 1.88127 -0.00000 -0.00001 0.00001 0.00001 1.88128 A7 2.00657 0.00008 -0.00021 0.00024 0.00003 2.00660 A8 1.92565 -0.00026 0.00007 -0.00001 0.00006 1.92571 A9 1.85606 0.00020 0.00034 -0.00039 -0.00005 1.85601 A10 1.93214 -0.00001 -0.00001 -0.00011 -0.00012 1.93202 A11 1.86862 0.00001 -0.00011 0.00017 0.00006 1.86868 A12 1.86710 -0.00000 -0.00005 0.00008 0.00004 1.86714 A13 2.05260 0.00001 -0.00038 0.00047 0.00009 2.05269 A14 1.89181 -0.00001 -0.00012 -0.00014 -0.00026 1.89156 A15 1.89707 -0.00000 0.00033 -0.00028 0.00005 1.89712 A16 1.88099 0.00024 0.00018 -0.00054 -0.00036 1.88063 A17 1.89173 -0.00023 0.00047 -0.00018 0.00029 1.89202 A18 1.83805 0.00001 -0.00051 0.00071 0.00020 1.83825 A19 1.92002 -0.00004 -0.00002 -0.00023 -0.00025 1.91977 A20 1.95611 -0.00000 0.00037 -0.00045 -0.00008 1.95602 A21 1.95839 0.00004 -0.00014 0.00043 0.00029 1.95868 A22 1.87339 0.00002 -0.00010 0.00020 0.00011 1.87350 A23 1.87286 -0.00000 -0.00006 0.00000 -0.00006 1.87280 A24 1.87910 -0.00002 -0.00007 0.00007 -0.00000 1.87910 A25 1.94555 -0.00000 -0.00011 0.00011 0.00001 1.94556 A26 1.93354 -0.00004 0.00029 -0.00055 -0.00025 1.93328 A27 1.94241 -0.00002 0.00007 -0.00020 -0.00013 1.94228 A28 1.88001 0.00002 -0.00007 0.00019 0.00012 1.88013 A29 1.88138 0.00002 -0.00014 0.00032 0.00018 1.88156 A30 1.87811 0.00002 -0.00006 0.00016 0.00009 1.87821 D1 -3.08396 -0.00012 -0.00007 -0.00097 -0.00103 -3.08499 D2 0.99932 0.00005 0.00006 -0.00100 -0.00094 0.99838 D3 -1.01948 0.00007 -0.00010 -0.00088 -0.00098 -1.02046 D4 -0.99721 -0.00013 -0.00017 -0.00095 -0.00112 -0.99834 D5 3.08606 0.00004 -0.00004 -0.00098 -0.00103 3.08504 D6 1.06727 0.00007 -0.00021 -0.00086 -0.00107 1.06619 D7 1.11923 -0.00013 -0.00008 -0.00104 -0.00112 1.11811 D8 -1.08068 0.00004 0.00005 -0.00108 -0.00103 -1.08171 D9 -3.09947 0.00007 -0.00012 -0.00095 -0.00107 -3.10055 D10 -0.00000 0.00063 -0.00000 0.00000 0.00000 -0.00000 D11 -2.13753 0.00032 0.00013 0.00050 0.00063 -2.13689 D12 2.15645 0.00032 0.00063 -0.00013 0.00050 2.15695 D13 2.19655 0.00032 -0.00009 0.00009 0.00000 2.19655 D14 0.05903 0.00001 0.00005 0.00058 0.00063 0.05966 D15 -1.93018 0.00001 0.00054 -0.00004 0.00050 -1.92968 D16 -2.05742 0.00032 -0.00021 0.00022 0.00001 -2.05741 D17 2.08824 0.00001 -0.00008 0.00072 0.00064 2.08889 D18 0.09903 0.00001 0.00041 0.00010 0.00051 0.09954 D19 -0.97543 -0.00007 -0.00115 0.00015 -0.00100 -0.97643 D20 1.11787 -0.00007 -0.00111 0.00010 -0.00101 1.11686 D21 -3.07649 -0.00008 -0.00095 -0.00020 -0.00114 -3.07763 D22 3.06658 0.00004 -0.00092 -0.00007 -0.00099 3.06559 D23 -1.12331 0.00004 -0.00087 -0.00012 -0.00100 -1.12430 D24 0.96553 0.00003 -0.00071 -0.00042 -0.00113 0.96439 D25 1.03643 0.00003 -0.00075 -0.00026 -0.00101 1.03542 D26 3.12972 0.00003 -0.00070 -0.00032 -0.00102 3.12871 D27 -1.06463 0.00003 -0.00054 -0.00061 -0.00115 -1.06578 D28 -3.12546 -0.00012 0.00162 0.00012 0.00173 -3.12373 D29 -1.04266 -0.00012 0.00172 -0.00007 0.00165 -1.04102 D30 1.07412 -0.00012 0.00180 -0.00001 0.00179 1.07591 D31 -0.98242 0.00006 0.00133 -0.00017 0.00116 -0.98126 D32 1.10038 0.00006 0.00144 -0.00037 0.00107 1.10145 D33 -3.06602 0.00006 0.00151 -0.00030 0.00122 -3.06481 D34 0.99858 0.00007 0.00106 0.00029 0.00135 0.99993 D35 3.08138 0.00007 0.00117 0.00010 0.00126 3.08265 D36 -1.08502 0.00008 0.00124 0.00017 0.00141 -1.08361 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002996 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-1.698842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158898 -0.015963 -0.049030 2 6 0 0.001146 -0.045433 1.476628 3 6 0 1.480073 -0.016222 1.986249 4 6 0 2.592710 0.037605 0.934274 5 1 0 3.569986 0.035167 1.423504 6 1 0 2.563302 -0.822128 0.261490 7 1 0 2.538467 0.940124 0.321359 8 1 0 -1.219000 0.019001 -0.313430 9 1 0 0.319162 0.857218 -0.497001 10 1 0 0.265036 -0.907269 -0.519825 11 1 0 1.649192 -0.902699 2.605894 12 1 0 1.601574 0.835892 2.661395 13 6 0 -0.752616 -1.242838 2.068579 14 1 0 -1.807829 -1.232953 1.782002 15 1 0 -0.320650 -2.185699 1.717389 16 1 0 -0.702793 -1.242623 3.160693 17 1 0 -0.487429 0.859200 1.855384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534312 0.000000 3 C 2.613157 1.564543 0.000000 4 C 2.922516 2.649008 1.532159 0.000000 5 H 4.009432 3.570145 2.164961 1.092896 0.000000 6 H 2.855994 2.940146 2.190357 1.092082 1.760297 7 H 2.885666 2.957020 2.192408 1.092313 1.760029 8 H 1.093136 2.167306 3.546091 4.010766 5.094270 9 H 1.091634 2.193427 2.877003 2.808796 3.864190 10 H 1.093524 2.190485 2.924156 2.902628 3.948089 11 H 3.332283 2.173983 1.094716 2.137454 2.442762 12 H 3.342353 2.177562 1.093929 2.145358 2.459305 13 C 2.518331 1.533735 2.548777 3.757311 4.553493 14 H 2.748220 2.185371 3.511759 4.658079 5.536925 15 H 2.802527 2.177673 2.832229 3.747535 4.489506 16 H 3.478913 2.182858 2.765553 4.178069 4.786148 17 H 2.121470 1.095684 2.157442 3.318240 4.162712 6 7 8 9 10 6 H 0.000000 7 H 1.763444 0.000000 8 H 3.917121 3.920457 0.000000 9 H 2.903735 2.366834 1.761320 0.000000 10 H 2.428935 3.047776 1.761516 1.765464 0.000000 11 H 2.517602 3.066905 4.195057 3.807131 3.418483 12 H 3.071400 2.522776 4.180016 3.408885 3.865890 13 C 3.799721 4.318486 2.735638 3.484414 2.801438 14 H 4.646237 5.074054 2.510964 3.753233 3.114683 15 H 3.506587 4.460294 3.129211 3.817359 2.642450 16 H 4.387433 4.830317 3.731983 4.339637 3.820389 17 H 3.830708 3.393498 2.438213 2.486827 3.054216 11 12 13 14 15 11 H 0.000000 12 H 1.740129 0.000000 13 C 2.484569 3.196054 0.000000 14 H 3.569153 4.083807 1.093480 0.000000 15 H 2.513127 3.703526 1.094950 1.767371 0.000000 16 H 2.440324 3.143188 1.093250 1.766915 1.765942 17 H 2.869269 2.239226 2.129399 2.475065 3.052584 16 17 16 H 0.000000 17 H 2.483520 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8480431 3.4904910 2.6626130 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2681861771 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.34D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000008 -0.000204 -0.000103 Rot= 1.000000 0.000048 0.000014 -0.000015 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.825459607 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016383 -0.000753068 -0.000041763 2 6 -0.000023328 0.001411914 0.000069599 3 6 0.000009616 -0.001417961 -0.000017468 4 6 -0.000012198 0.000764101 0.000006638 5 1 -0.000004586 0.000001924 0.000005608 6 1 -0.000000372 -0.000001122 -0.000004010 7 1 0.000000211 -0.000001766 -0.000007335 8 1 0.000003246 0.000000487 0.000005985 9 1 0.000010538 0.000004687 0.000006940 10 1 0.000000502 0.000000718 0.000001388 11 1 0.000009057 0.000006308 -0.000008434 12 1 -0.000001325 -0.000007395 -0.000001468 13 6 -0.000021879 -0.000018202 0.000005391 14 1 0.000008426 0.000002639 0.000002126 15 1 0.000005209 0.000001361 -0.000003850 16 1 0.000000557 0.000004701 -0.000005116 17 1 -0.000000056 0.000000674 -0.000014232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417961 RMS 0.000318233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644664 RMS 0.000123849 Search for a local minimum. Step number 7 out of a maximum of 92 on scan point 1 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.64D-07 DEPred=-1.70D-07 R= 9.65D-01 Trust test= 9.65D-01 RLast= 6.41D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00235 0.00240 0.00307 0.01246 0.03609 Eigenvalues --- 0.04341 0.04610 0.04988 0.05242 0.05278 Eigenvalues --- 0.05430 0.05455 0.05487 0.05527 0.09304 Eigenvalues --- 0.11509 0.12100 0.14472 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16047 0.16471 0.16731 Eigenvalues --- 0.17078 0.17903 0.25349 0.27264 0.28612 Eigenvalues --- 0.29842 0.30909 0.34410 0.34718 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34896 0.35098 0.35255 0.357121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.27745710D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80651 0.20252 0.00168 -0.01071 Iteration 1 RMS(Cart)= 0.00021223 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89943 0.00001 -0.00014 0.00021 0.00007 2.89950 R2 2.06573 -0.00000 0.00001 -0.00002 -0.00001 2.06571 R3 2.06289 0.00001 -0.00000 0.00001 0.00001 2.06290 R4 2.06646 -0.00000 0.00003 -0.00004 -0.00001 2.06645 R5 2.95656 -0.00002 -0.00006 -0.00003 -0.00009 2.95646 R6 2.89834 0.00001 -0.00008 0.00012 0.00004 2.89838 R7 2.07054 -0.00000 0.00006 -0.00007 -0.00001 2.07053 R8 2.89536 0.00001 -0.00011 0.00017 0.00007 2.89543 R9 2.06871 -0.00001 0.00004 -0.00006 -0.00002 2.06869 R10 2.06723 -0.00001 0.00001 -0.00003 -0.00002 2.06721 R11 2.06527 -0.00000 0.00003 -0.00004 -0.00001 2.06526 R12 2.06374 0.00000 -0.00001 0.00002 0.00001 2.06375 R13 2.06417 0.00000 0.00001 -0.00001 0.00000 2.06418 R14 2.06638 -0.00001 0.00000 -0.00003 -0.00003 2.06635 R15 2.06916 0.00000 0.00005 -0.00005 -0.00000 2.06915 R16 2.06594 -0.00000 0.00000 -0.00002 -0.00001 2.06593 A1 1.92014 -0.00000 0.00002 -0.00006 -0.00003 1.92011 A2 1.95815 -0.00001 0.00004 -0.00017 -0.00013 1.95802 A3 1.95197 0.00000 0.00006 -0.00002 0.00004 1.95201 A4 1.87534 0.00001 -0.00005 0.00011 0.00007 1.87541 A5 1.87329 0.00000 -0.00006 0.00010 0.00004 1.87333 A6 1.88128 0.00000 -0.00003 0.00005 0.00002 1.88130 A7 2.00660 0.00006 0.00003 -0.00012 -0.00009 2.00651 A8 1.92571 -0.00028 0.00004 -0.00002 0.00002 1.92573 A9 1.85601 0.00021 -0.00005 -0.00005 -0.00011 1.85590 A10 1.93202 0.00002 0.00002 0.00003 0.00005 1.93207 A11 1.86868 0.00001 0.00001 0.00005 0.00006 1.86873 A12 1.86714 -0.00001 -0.00005 0.00013 0.00008 1.86721 A13 2.05269 -0.00002 0.00004 -0.00007 -0.00002 2.05267 A14 1.89156 0.00001 0.00003 0.00002 0.00006 1.89161 A15 1.89712 0.00001 0.00003 -0.00001 0.00002 1.89715 A16 1.88063 0.00025 0.00002 -0.00015 -0.00012 1.88050 A17 1.89202 -0.00025 0.00003 0.00003 0.00006 1.89208 A18 1.83825 -0.00000 -0.00018 0.00020 0.00001 1.83826 A19 1.91977 -0.00001 0.00013 -0.00020 -0.00008 1.91969 A20 1.95602 0.00000 0.00002 -0.00003 -0.00001 1.95601 A21 1.95868 0.00001 -0.00002 0.00009 0.00007 1.95875 A22 1.87350 0.00000 -0.00006 0.00009 0.00003 1.87353 A23 1.87280 0.00000 -0.00004 0.00005 0.00001 1.87281 A24 1.87910 -0.00001 -0.00003 0.00001 -0.00003 1.87907 A25 1.94556 -0.00000 -0.00003 0.00002 -0.00001 1.94554 A26 1.93328 -0.00001 0.00020 -0.00026 -0.00006 1.93322 A27 1.94228 -0.00000 -0.00000 -0.00006 -0.00006 1.94223 A28 1.88013 0.00000 -0.00006 0.00012 0.00005 1.88019 A29 1.88156 0.00000 -0.00005 0.00009 0.00004 1.88159 A30 1.87821 0.00001 -0.00007 0.00012 0.00005 1.87825 D1 -3.08499 -0.00011 0.00026 0.00022 0.00047 -3.08452 D2 0.99838 0.00004 0.00017 0.00028 0.00046 0.99884 D3 -1.02046 0.00008 0.00024 0.00017 0.00042 -1.02004 D4 -0.99834 -0.00011 0.00024 0.00021 0.00045 -0.99788 D5 3.08504 0.00004 0.00016 0.00028 0.00044 3.08547 D6 1.06619 0.00008 0.00023 0.00017 0.00040 1.06659 D7 1.11811 -0.00011 0.00028 0.00014 0.00042 1.11852 D8 -1.08171 0.00004 0.00020 0.00020 0.00040 -1.08130 D9 -3.10055 0.00007 0.00027 0.00009 0.00036 -3.10019 D10 -0.00000 0.00064 -0.00000 0.00000 0.00000 -0.00000 D11 -2.13689 0.00031 -0.00009 0.00023 0.00014 -2.13676 D12 2.15695 0.00031 0.00010 -0.00001 0.00008 2.15703 D13 2.19655 0.00034 0.00009 -0.00009 -0.00000 2.19655 D14 0.05966 0.00001 0.00001 0.00013 0.00014 0.05980 D15 -1.92968 0.00000 0.00019 -0.00011 0.00008 -1.92960 D16 -2.05741 0.00034 0.00005 0.00010 0.00015 -2.05726 D17 2.08889 0.00001 -0.00004 0.00033 0.00029 2.08917 D18 0.09954 0.00001 0.00014 0.00009 0.00023 0.09977 D19 -0.97643 -0.00007 0.00015 -0.00024 -0.00010 -0.97653 D20 1.11686 -0.00007 0.00019 -0.00026 -0.00008 1.11678 D21 -3.07763 -0.00007 0.00023 -0.00033 -0.00009 -3.07773 D22 3.06559 0.00004 0.00006 -0.00009 -0.00003 3.06556 D23 -1.12430 0.00004 0.00010 -0.00011 -0.00001 -1.12432 D24 0.96439 0.00004 0.00015 -0.00018 -0.00003 0.96436 D25 1.03542 0.00003 0.00007 -0.00024 -0.00017 1.03525 D26 3.12871 0.00003 0.00011 -0.00026 -0.00015 3.12856 D27 -1.06578 0.00003 0.00016 -0.00033 -0.00017 -1.06595 D28 -3.12373 -0.00014 -0.00022 -0.00006 -0.00028 -3.12401 D29 -1.04102 -0.00014 -0.00019 -0.00010 -0.00030 -1.04131 D30 1.07591 -0.00014 -0.00024 -0.00005 -0.00029 1.07562 D31 -0.98126 0.00007 -0.00012 -0.00020 -0.00032 -0.98158 D32 1.10145 0.00007 -0.00010 -0.00024 -0.00034 1.10111 D33 -3.06481 0.00007 -0.00014 -0.00019 -0.00033 -3.06514 D34 0.99993 0.00007 -0.00031 -0.00003 -0.00034 0.99959 D35 3.08265 0.00007 -0.00029 -0.00007 -0.00036 3.08229 D36 -1.08361 0.00007 -0.00033 -0.00002 -0.00035 -1.08396 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000983 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.691000D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5645 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5337 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0921 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0923 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.095 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0159 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1935 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8395 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.449 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3314 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7892 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9697 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 110.335 -DE/DX = -0.0003 ! ! A9 A(1,2,17) 106.3414 -DE/DX = 0.0002 ! ! A10 A(3,2,13) 110.6967 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.0672 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.979 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.6106 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3782 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6972 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.752 -DE/DX = 0.0003 ! ! A17 A(4,3,12) 108.4048 -DE/DX = -0.0002 ! ! A18 A(11,3,12) 105.3239 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9947 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.072 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2238 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3434 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3033 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6643 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4721 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7689 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2847 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7237 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8052 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6134 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.757 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) 57.203 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -58.468 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -57.2005 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 176.7595 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 61.0884 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 64.0629 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -61.9771 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -177.6482 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -0.0001 -DE/DX = 0.0006 ! ! D11 D(1,2,3,11) -122.435 -DE/DX = 0.0003 ! ! D12 D(1,2,3,12) 123.5841 -DE/DX = 0.0003 ! ! D13 D(13,2,3,4) 125.8533 -DE/DX = 0.0003 ! ! D14 D(13,2,3,11) 3.4184 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -110.5625 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -117.8808 -DE/DX = 0.0003 ! ! D17 D(17,2,3,11) 119.6843 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 5.7034 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.9455 -DE/DX = -0.0001 ! ! D20 D(1,2,13,15) 63.9911 -DE/DX = -0.0001 ! ! D21 D(1,2,13,16) -176.3354 -DE/DX = -0.0001 ! ! D22 D(3,2,13,14) 175.6456 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -64.4178 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 55.2557 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 59.325 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 179.2616 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -61.0649 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -178.9765 -DE/DX = -0.0001 ! ! D29 D(2,3,4,6) -59.6458 -DE/DX = -0.0001 ! ! D30 D(2,3,4,7) 61.6452 -DE/DX = -0.0001 ! ! D31 D(11,3,4,5) -56.2221 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 63.1085 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -175.6004 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 57.292 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 176.6226 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -62.0863 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00924749 RMS(Int)= 0.00630418 Iteration 2 RMS(Cart)= 0.00005358 RMS(Int)= 0.00630410 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630410 Iteration 1 RMS(Cart)= 0.00617527 RMS(Int)= 0.00421449 Iteration 2 RMS(Cart)= 0.00412523 RMS(Int)= 0.00465800 Iteration 3 RMS(Cart)= 0.00275617 RMS(Int)= 0.00535894 Iteration 4 RMS(Cart)= 0.00184169 RMS(Int)= 0.00594760 Iteration 5 RMS(Cart)= 0.00123073 RMS(Int)= 0.00637961 Iteration 6 RMS(Cart)= 0.00082250 RMS(Int)= 0.00668214 Iteration 7 RMS(Cart)= 0.00054970 RMS(Int)= 0.00688964 Iteration 8 RMS(Cart)= 0.00036739 RMS(Int)= 0.00703048 Iteration 9 RMS(Cart)= 0.00024555 RMS(Int)= 0.00712552 Iteration 10 RMS(Cart)= 0.00016412 RMS(Int)= 0.00718943 Iteration 11 RMS(Cart)= 0.00010969 RMS(Int)= 0.00723231 Iteration 12 RMS(Cart)= 0.00007332 RMS(Int)= 0.00726105 Iteration 13 RMS(Cart)= 0.00004900 RMS(Int)= 0.00728029 Iteration 14 RMS(Cart)= 0.00003275 RMS(Int)= 0.00729316 Iteration 15 RMS(Cart)= 0.00002189 RMS(Int)= 0.00730177 Iteration 16 RMS(Cart)= 0.00001463 RMS(Int)= 0.00730753 Iteration 17 RMS(Cart)= 0.00000978 RMS(Int)= 0.00731138 Iteration 18 RMS(Cart)= 0.00000654 RMS(Int)= 0.00731395 Iteration 19 RMS(Cart)= 0.00000437 RMS(Int)= 0.00731567 Iteration 20 RMS(Cart)= 0.00000292 RMS(Int)= 0.00731682 Iteration 21 RMS(Cart)= 0.00000195 RMS(Int)= 0.00731759 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00731811 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00731845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164285 -0.041825 -0.045954 2 6 0 0.009321 -0.038839 1.478573 3 6 0 1.488895 -0.034949 1.987044 4 6 0 2.600151 0.060221 0.936415 5 1 0 3.577829 0.049870 1.424732 6 1 0 2.576621 -0.778285 0.237043 7 1 0 2.538582 0.981067 0.352024 8 1 0 -1.226231 0.001113 -0.301632 9 1 0 0.320997 0.814694 -0.517793 10 1 0 0.243747 -0.949060 -0.500144 11 1 0 1.644927 -0.928928 2.599303 12 1 0 1.624157 0.809759 2.668851 13 6 0 -0.762517 -1.229253 2.061352 14 1 0 -1.816739 -1.202984 1.772185 15 1 0 -0.342695 -2.175855 1.705511 16 1 0 -0.715491 -1.236274 3.153563 17 1 0 -0.465837 0.869911 1.864482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534383 0.000000 3 C 2.620331 1.564512 0.000000 4 C 2.935570 2.648802 1.532243 0.000000 5 H 4.021783 3.570016 2.164956 1.092893 0.000000 6 H 2.852197 2.946049 2.190479 1.092138 1.760358 7 H 2.917222 2.950675 2.192583 1.092364 1.760075 8 H 1.093135 2.167328 3.551231 4.022120 5.105066 9 H 1.091675 2.193431 2.891382 2.806865 3.868503 10 H 1.093551 2.190611 2.927815 2.938535 3.977325 11 H 3.325295 2.173362 1.094717 2.157792 2.464502 12 H 3.360639 2.178205 1.093933 2.125020 2.437642 13 C 2.491708 1.533770 2.549655 3.773031 4.569469 14 H 2.717449 2.185392 3.512505 4.669381 5.549030 15 H 2.766505 2.177672 2.831512 3.775168 4.516990 16 H 3.459400 2.182841 2.768261 4.194059 4.803709 17 H 2.138215 1.095687 2.157492 3.304118 4.149348 6 7 8 9 10 6 H 0.000000 7 H 1.763515 0.000000 8 H 3.919096 3.944793 0.000000 9 H 2.862726 2.387875 1.761406 0.000000 10 H 2.452532 3.117347 1.761553 1.765532 0.000000 11 H 2.543820 3.081714 4.186161 3.809107 3.401512 12 H 3.056593 2.496639 4.195520 3.442812 3.878339 13 C 3.831621 4.324878 2.704168 3.464637 2.766286 14 H 4.673184 5.075014 2.469670 3.726251 3.077915 15 H 3.554154 4.483285 3.090056 3.785096 2.591111 16 H 4.421974 4.832620 3.705449 4.331240 3.788431 17 H 3.823828 3.365475 2.454599 2.509461 3.066533 11 12 13 14 15 11 H 0.000000 12 H 1.740201 0.000000 13 C 2.485030 3.197318 0.000000 14 H 3.569645 4.085941 1.093477 0.000000 15 H 2.510843 3.702759 1.094956 1.767408 0.000000 16 H 2.444022 3.145656 1.093246 1.766935 1.765969 17 H 2.868991 2.240247 2.129148 2.475955 3.052398 16 17 16 H 0.000000 17 H 2.481950 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9348704 3.4695218 2.6527262 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2709972158 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.40D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003111 -0.005186 -0.001399 Rot= 1.000000 0.000827 0.000295 -0.000347 Ang= 0.11 deg. 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. SCF Done: E(RB3LYP) = -197.825323017 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001533103 0.002857562 -0.000357106 2 6 -0.001213247 -0.002615995 -0.000426320 3 6 -0.000268058 0.002540010 -0.000406581 4 6 -0.000046424 -0.002352919 -0.000251993 5 1 0.000016145 -0.000004956 -0.000019242 6 1 0.000299477 0.000073061 -0.000309156 7 1 -0.000444776 0.000035334 0.000299518 8 1 0.000137461 0.000063914 0.000104658 9 1 -0.000000460 0.000002191 -0.000571189 10 1 0.000143395 -0.000006554 0.000437520 11 1 0.001600072 -0.000328175 -0.001546367 12 1 -0.001737882 -0.000479249 0.001506497 13 6 0.000189229 0.000018902 0.003025567 14 1 0.000128129 0.000101400 0.000077264 15 1 0.000063248 0.000162411 -0.000008720 16 1 -0.000230196 -0.000372497 0.000278514 17 1 -0.000169216 0.000305559 -0.001832865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025567 RMS 0.001048495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003847318 RMS 0.000844327 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 2 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00240 0.00307 0.01238 0.03642 Eigenvalues --- 0.04317 0.04542 0.05037 0.05242 0.05292 Eigenvalues --- 0.05431 0.05457 0.05488 0.05527 0.09308 Eigenvalues --- 0.11495 0.12103 0.14479 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16044 0.16470 0.16725 Eigenvalues --- 0.17078 0.17675 0.25314 0.27262 0.28611 Eigenvalues --- 0.29846 0.30936 0.34410 0.34718 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34896 0.35097 0.35255 0.357251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.91178042D-04 EMin= 2.34876217D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02585546 RMS(Int)= 0.00040626 Iteration 2 RMS(Cart)= 0.00048043 RMS(Int)= 0.00009577 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009577 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89956 0.00017 0.00000 0.00133 0.00133 2.90089 R2 2.06572 -0.00016 0.00000 -0.00009 -0.00009 2.06563 R3 2.06297 0.00025 0.00000 0.00041 0.00041 2.06338 R4 2.06651 -0.00012 0.00000 -0.00039 -0.00039 2.06612 R5 2.95650 -0.00079 0.00000 -0.00662 -0.00662 2.94988 R6 2.89841 0.00128 0.00000 0.00302 0.00302 2.90142 R7 2.07055 -0.00032 0.00000 0.00002 0.00002 2.07057 R8 2.89552 -0.00007 0.00000 -0.00154 -0.00154 2.89398 R9 2.06872 -0.00037 0.00000 0.00048 0.00048 2.06920 R10 2.06723 0.00035 0.00000 0.00152 0.00152 2.06875 R11 2.06527 0.00001 0.00000 0.00002 0.00002 2.06529 R12 2.06384 0.00014 0.00000 0.00044 0.00044 2.06428 R13 2.06427 -0.00011 0.00000 0.00001 0.00001 2.06428 R14 2.06637 -0.00014 0.00000 -0.00047 -0.00047 2.06590 R15 2.06917 -0.00011 0.00000 -0.00035 -0.00035 2.06882 R16 2.06594 0.00027 0.00000 0.00093 0.00093 2.06687 A1 1.92009 -0.00011 0.00000 -0.00011 -0.00011 1.91998 A2 1.95802 0.00088 0.00000 0.00280 0.00280 1.96082 A3 1.95203 -0.00078 0.00000 -0.00147 -0.00147 1.95055 A4 1.87542 -0.00025 0.00000 0.00061 0.00061 1.87603 A5 1.87331 0.00033 0.00000 -0.00067 -0.00067 1.87264 A6 1.88130 -0.00008 0.00000 -0.00124 -0.00124 1.88006 A7 2.01520 -0.00199 0.00000 -0.00767 -0.00792 2.00728 A8 1.89555 0.00385 0.00000 0.03053 0.03061 1.92616 A9 1.87810 -0.00117 0.00000 -0.02522 -0.02527 1.85283 A10 1.93301 -0.00153 0.00000 -0.00086 -0.00092 1.93209 A11 1.86877 0.00141 0.00000 0.00258 0.00238 1.87115 A12 1.86676 -0.00058 0.00000 -0.00052 -0.00031 1.86645 A13 2.05238 -0.00062 0.00000 0.00121 0.00098 2.05336 A14 1.89076 0.00145 0.00000 0.00038 0.00014 1.89090 A15 1.89802 -0.00116 0.00000 0.00041 0.00015 1.89817 A16 1.90799 -0.00162 0.00000 -0.03062 -0.03059 1.87740 A17 1.86473 0.00208 0.00000 0.02923 0.02924 1.89397 A18 1.83835 -0.00009 0.00000 -0.00025 0.00002 1.83838 A19 1.91966 0.00008 0.00000 0.00218 0.00218 1.92184 A20 1.95603 0.00075 0.00000 0.00335 0.00335 1.95938 A21 1.95876 -0.00091 0.00000 -0.00303 -0.00303 1.95573 A22 1.87353 -0.00024 0.00000 0.00004 0.00003 1.87356 A23 1.87281 0.00029 0.00000 -0.00122 -0.00122 1.87159 A24 1.87907 0.00004 0.00000 -0.00144 -0.00144 1.87763 A25 1.94554 -0.00018 0.00000 -0.00170 -0.00170 1.94385 A26 1.93323 -0.00028 0.00000 -0.00045 -0.00045 1.93278 A27 1.94222 0.00070 0.00000 0.00201 0.00201 1.94423 A28 1.88019 0.00015 0.00000 0.00059 0.00059 1.88078 A29 1.88160 -0.00023 0.00000 0.00041 0.00041 1.88201 A30 1.87825 -0.00018 0.00000 -0.00086 -0.00086 1.87739 D1 -3.09724 -0.00013 0.00000 0.01358 0.01351 -3.08373 D2 1.00324 0.00024 0.00000 -0.00452 -0.00462 0.99862 D3 -1.01174 -0.00043 0.00000 -0.00632 -0.00615 -1.01789 D4 -1.01060 0.00006 0.00000 0.01610 0.01602 -0.99458 D5 3.08988 0.00043 0.00000 -0.00201 -0.00210 3.08778 D6 1.07490 -0.00025 0.00000 -0.00380 -0.00363 1.07127 D7 1.10582 0.00003 0.00000 0.01544 0.01536 1.12119 D8 -1.07688 0.00040 0.00000 -0.00266 -0.00276 -1.07964 D9 -3.09186 -0.00027 0.00000 -0.00446 -0.00429 -3.09616 D10 0.06981 -0.00196 0.00000 0.00000 0.00001 0.06982 D11 -2.10315 -0.00053 0.00000 0.04043 0.04047 -2.06269 D12 2.19052 -0.00058 0.00000 0.04031 0.04029 2.23081 D13 2.23302 0.00043 0.00000 0.03463 0.03457 2.26759 D14 0.06006 0.00187 0.00000 0.07506 0.07503 0.13509 D15 -1.92945 0.00181 0.00000 0.07494 0.07486 -1.85460 D16 -2.02081 -0.00025 0.00000 0.03503 0.03508 -1.98573 D17 2.08941 0.00118 0.00000 0.07546 0.07554 2.16495 D18 0.09990 0.00113 0.00000 0.07534 0.07537 0.17527 D19 -0.98367 -0.00032 0.00000 0.00209 0.00211 -0.98156 D20 1.10964 -0.00043 0.00000 0.00141 0.00143 1.11108 D21 -3.08487 -0.00038 0.00000 0.00135 0.00137 -3.08350 D22 3.06926 0.00050 0.00000 -0.01001 -0.01009 3.05917 D23 -1.12061 0.00039 0.00000 -0.01069 -0.01077 -1.13138 D24 0.96806 0.00044 0.00000 -0.01075 -0.01083 0.95723 D25 1.03866 -0.00005 0.00000 -0.01233 -0.01227 1.02639 D26 3.13197 -0.00016 0.00000 -0.01301 -0.01295 3.11902 D27 -1.06254 -0.00011 0.00000 -0.01307 -0.01301 -1.07555 D28 -3.13857 -0.00026 0.00000 0.01277 0.01277 -3.12580 D29 -1.05589 -0.00002 0.00000 0.01645 0.01645 -1.03944 D30 1.06108 -0.00009 0.00000 0.01480 0.01481 1.07588 D31 -0.97423 -0.00016 0.00000 -0.01232 -0.01216 -0.98640 D32 1.10845 0.00007 0.00000 -0.00864 -0.00848 1.09996 D33 -3.05777 0.00001 0.00000 -0.01028 -0.01013 -3.06790 D34 1.00680 0.00002 0.00000 -0.01236 -0.01252 0.99428 D35 3.08948 0.00025 0.00000 -0.00869 -0.00884 3.08064 D36 -1.07674 0.00019 0.00000 -0.01033 -0.01049 -1.08722 Item Value Threshold Converged? Maximum Force 0.003002 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.089773 0.001800 NO RMS Displacement 0.025879 0.001200 NO Predicted change in Energy=-3.564217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151632 -0.044387 -0.055422 2 6 0 0.007909 -0.051753 1.471333 3 6 0 1.483414 -0.040109 1.980734 4 6 0 2.595723 0.071692 0.934055 5 1 0 3.573738 0.052367 1.421451 6 1 0 2.573085 -0.751645 0.216506 7 1 0 2.534411 1.004153 0.368348 8 1 0 -1.210887 0.006065 -0.320505 9 1 0 0.344068 0.810133 -0.520512 10 1 0 0.254229 -0.952291 -0.509724 11 1 0 1.658015 -0.957912 2.551797 12 1 0 1.600672 0.775776 2.701169 13 6 0 -0.768485 -1.226195 2.083908 14 1 0 -1.823922 -1.197218 1.800424 15 1 0 -0.357461 -2.182167 1.743760 16 1 0 -0.714628 -1.213678 3.176249 17 1 0 -0.466818 0.867551 1.831986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535086 0.000000 3 C 2.611384 1.561007 0.000000 4 C 2.922413 2.645882 1.531426 0.000000 5 H 4.008602 3.567698 2.165826 1.092905 0.000000 6 H 2.828116 2.940165 2.192297 1.092370 1.760577 7 H 2.914420 2.952072 2.189718 1.092368 1.759296 8 H 1.093085 2.167830 3.543598 4.008554 5.092071 9 H 1.091893 2.196201 2.877022 2.780470 3.843982 10 H 1.093345 2.190029 2.923243 2.935240 3.969623 11 H 3.302566 2.170571 1.094971 2.134589 2.443018 12 H 3.367793 2.175821 1.094735 2.146754 2.460485 13 C 2.520697 1.535366 2.547252 3.784781 4.574764 14 H 2.751316 2.185405 3.508545 4.679102 5.553361 15 H 2.801701 2.178618 2.834323 3.802210 4.533359 16 H 3.482515 2.186063 2.763677 4.199766 4.803360 17 H 2.119736 1.095699 2.156242 3.289199 4.142361 6 7 8 9 10 6 H 0.000000 7 H 1.762776 0.000000 8 H 3.896274 3.936744 0.000000 9 H 2.819728 2.371776 1.761934 0.000000 10 H 2.438189 3.130162 1.760913 1.764745 0.000000 11 H 2.516641 3.063531 4.172525 3.780414 3.368020 12 H 3.074435 2.523109 4.198550 3.458246 3.887024 13 C 3.857263 4.338977 2.737770 3.488182 2.801409 14 H 4.694785 5.088413 2.514367 3.757178 3.116967 15 H 3.600972 4.517446 3.126961 3.817451 2.639119 16 H 4.447765 4.833150 3.736487 4.345423 3.820132 17 H 3.804285 3.341896 2.434956 2.488992 3.052104 11 12 13 14 15 11 H 0.000000 12 H 1.741055 0.000000 13 C 2.485719 3.162562 0.000000 14 H 3.570115 4.053627 1.093230 0.000000 15 H 2.492763 3.674281 1.094771 1.767440 0.000000 16 H 2.466737 3.089375 1.093740 1.767399 1.765663 17 H 2.892293 2.244641 2.130315 2.471032 3.052953 16 17 16 H 0.000000 17 H 2.489974 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9128845 3.4784905 2.6437501 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2311350541 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.39D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001120 -0.007844 -0.001985 Rot= 0.999999 0.001091 0.000096 -0.000523 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825670931 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081502 -0.001355461 0.000103221 2 6 -0.001370945 0.001873767 -0.000493359 3 6 0.000997889 -0.002646267 0.000770813 4 6 0.000226654 0.001784514 -0.000534073 5 1 -0.000090773 -0.000042189 0.000142900 6 1 -0.000229231 0.000074423 0.000391693 7 1 0.000157306 0.000151374 -0.000200403 8 1 -0.000015934 0.000026536 0.000009281 9 1 -0.000141080 -0.000095706 0.000368197 10 1 0.000085709 -0.000249295 -0.000163023 11 1 -0.000007257 -0.000030331 0.000070940 12 1 -0.000114277 -0.000485729 -0.000229846 13 6 0.000334744 0.000693252 -0.000032202 14 1 -0.000128711 -0.000058196 0.000063490 15 1 0.000056873 -0.000017983 -0.000093953 16 1 0.000046046 0.000202774 -0.000301097 17 1 0.000111486 0.000174516 0.000127421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646267 RMS 0.000646630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322133 RMS 0.000336576 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 2 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.48D-04 DEPred=-3.56D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.0735D+00 5.5950D-01 Trust test= 9.76D-01 RLast= 1.86D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00240 0.00307 0.01195 0.03591 Eigenvalues --- 0.04340 0.04610 0.04994 0.05238 0.05285 Eigenvalues --- 0.05443 0.05459 0.05505 0.05532 0.09318 Eigenvalues --- 0.11338 0.12122 0.14728 0.15993 0.16000 Eigenvalues --- 0.16006 0.16042 0.16075 0.16360 0.16893 Eigenvalues --- 0.17000 0.17920 0.25477 0.27315 0.28673 Eigenvalues --- 0.30105 0.31371 0.34409 0.34717 0.34809 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34865 Eigenvalues --- 0.35016 0.35134 0.35265 0.360311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.08094582D-05 EMin= 2.34901723D-03 Quartic linear search produced a step of 0.00757. Iteration 1 RMS(Cart)= 0.00291271 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90089 -0.00033 0.00001 -0.00124 -0.00123 2.89966 R2 2.06563 0.00001 -0.00000 0.00003 0.00003 2.06566 R3 2.06338 -0.00030 0.00000 -0.00080 -0.00080 2.06258 R4 2.06612 0.00031 -0.00000 0.00094 0.00093 2.06706 R5 2.94988 0.00101 -0.00005 0.00307 0.00302 2.95290 R6 2.90142 -0.00093 0.00002 -0.00305 -0.00303 2.89840 R7 2.07057 0.00014 0.00000 0.00051 0.00051 2.07108 R8 2.89398 0.00033 -0.00001 0.00104 0.00103 2.89501 R9 2.06920 0.00006 0.00000 0.00025 0.00026 2.06945 R10 2.06875 -0.00053 0.00001 -0.00145 -0.00144 2.06731 R11 2.06529 -0.00002 0.00000 -0.00003 -0.00003 2.06526 R12 2.06428 -0.00031 0.00000 -0.00086 -0.00085 2.06343 R13 2.06428 0.00022 0.00000 0.00069 0.00069 2.06497 R14 2.06590 0.00011 -0.00000 0.00028 0.00028 2.06618 R15 2.06882 0.00007 -0.00000 0.00024 0.00024 2.06906 R16 2.06687 -0.00030 0.00001 -0.00083 -0.00083 2.06604 A1 1.91998 0.00002 -0.00000 -0.00012 -0.00012 1.91985 A2 1.96082 -0.00040 0.00002 -0.00272 -0.00270 1.95812 A3 1.95055 0.00016 -0.00001 0.00154 0.00153 1.95209 A4 1.87603 0.00011 0.00000 -0.00005 -0.00005 1.87598 A5 1.87264 -0.00002 -0.00001 0.00049 0.00048 1.87312 A6 1.88006 0.00015 -0.00001 0.00096 0.00095 1.88101 A7 2.00728 0.00019 -0.00006 0.00006 -0.00000 2.00728 A8 1.92616 -0.00051 0.00023 0.00262 0.00285 1.92900 A9 1.85283 0.00045 -0.00019 -0.00086 -0.00106 1.85178 A10 1.93209 0.00002 -0.00001 0.00068 0.00067 1.93276 A11 1.87115 -0.00010 0.00002 -0.00274 -0.00272 1.86843 A12 1.86645 -0.00003 -0.00000 -0.00004 -0.00004 1.86641 A13 2.05336 -0.00012 0.00001 -0.00055 -0.00055 2.05281 A14 1.89090 0.00000 0.00000 -0.00049 -0.00049 1.89041 A15 1.89817 0.00002 0.00000 0.00016 0.00015 1.89832 A16 1.87740 0.00060 -0.00023 -0.00072 -0.00095 1.87645 A17 1.89397 -0.00043 0.00022 0.00222 0.00244 1.89641 A18 1.83838 -0.00007 0.00000 -0.00068 -0.00068 1.83770 A19 1.92184 -0.00023 0.00002 -0.00165 -0.00164 1.92020 A20 1.95938 -0.00051 0.00003 -0.00351 -0.00349 1.95588 A21 1.95573 0.00044 -0.00002 0.00343 0.00341 1.95914 A22 1.87356 0.00025 0.00000 0.00033 0.00032 1.87388 A23 1.87159 -0.00002 -0.00001 0.00062 0.00061 1.87220 A24 1.87763 0.00009 -0.00001 0.00089 0.00088 1.87852 A25 1.94385 0.00022 -0.00001 0.00140 0.00139 1.94524 A26 1.93278 -0.00008 -0.00000 -0.00009 -0.00010 1.93269 A27 1.94423 -0.00031 0.00002 -0.00217 -0.00215 1.94208 A28 1.88078 -0.00002 0.00000 0.00034 0.00034 1.88112 A29 1.88201 0.00002 0.00000 -0.00023 -0.00023 1.88178 A30 1.87739 0.00018 -0.00001 0.00080 0.00080 1.87818 D1 -3.08373 -0.00013 0.00010 -0.00053 -0.00043 -3.08416 D2 0.99862 0.00012 -0.00003 -0.00372 -0.00376 0.99486 D3 -1.01789 0.00017 -0.00005 -0.00450 -0.00455 -1.02244 D4 -0.99458 -0.00024 0.00012 -0.00246 -0.00234 -0.99692 D5 3.08778 0.00001 -0.00002 -0.00565 -0.00567 3.08211 D6 1.07127 0.00006 -0.00003 -0.00643 -0.00646 1.06481 D7 1.12119 -0.00021 0.00012 -0.00205 -0.00194 1.11925 D8 -1.07964 0.00004 -0.00002 -0.00524 -0.00526 -1.08491 D9 -3.09616 0.00008 -0.00003 -0.00602 -0.00605 -3.10221 D10 0.06982 0.00132 0.00000 0.00000 -0.00000 0.06982 D11 -2.06269 0.00060 0.00031 0.00176 0.00207 -2.06062 D12 2.23081 0.00066 0.00030 0.00274 0.00304 2.23385 D13 2.26759 0.00079 0.00026 0.00420 0.00446 2.27205 D14 0.13509 0.00007 0.00057 0.00596 0.00653 0.14161 D15 -1.85460 0.00014 0.00057 0.00693 0.00750 -1.84710 D16 -1.98573 0.00071 0.00027 0.00293 0.00320 -1.98253 D17 2.16495 -0.00001 0.00057 0.00470 0.00527 2.17022 D18 0.17527 0.00005 0.00057 0.00567 0.00624 0.18151 D19 -0.98156 -0.00017 0.00002 -0.00171 -0.00169 -0.98325 D20 1.11108 -0.00010 0.00001 -0.00041 -0.00040 1.11067 D21 -3.08350 -0.00013 0.00001 -0.00089 -0.00088 -3.08438 D22 3.05917 -0.00004 -0.00008 -0.00435 -0.00443 3.05474 D23 -1.13138 0.00003 -0.00008 -0.00305 -0.00314 -1.13452 D24 0.95723 -0.00000 -0.00008 -0.00353 -0.00362 0.95361 D25 1.02639 0.00009 -0.00009 -0.00142 -0.00151 1.02488 D26 3.11902 0.00016 -0.00010 -0.00013 -0.00022 3.11880 D27 -1.07555 0.00013 -0.00010 -0.00060 -0.00070 -1.07625 D28 -3.12580 -0.00019 0.00010 0.00246 0.00256 -3.12324 D29 -1.03944 -0.00036 0.00012 -0.00054 -0.00041 -1.03984 D30 1.07588 -0.00029 0.00011 0.00057 0.00068 1.07656 D31 -0.98640 0.00022 -0.00009 0.00083 0.00074 -0.98566 D32 1.09996 0.00006 -0.00006 -0.00217 -0.00223 1.09773 D33 -3.06790 0.00012 -0.00008 -0.00107 -0.00114 -3.06905 D34 0.99428 0.00024 -0.00009 0.00076 0.00067 0.99495 D35 3.08064 0.00007 -0.00007 -0.00223 -0.00230 3.07834 D36 -1.08722 0.00013 -0.00008 -0.00113 -0.00121 -1.08843 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.007739 0.001800 NO RMS Displacement 0.002911 0.001200 NO Predicted change in Energy=-1.041264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151493 -0.045727 -0.056371 2 6 0 0.007117 -0.054293 1.469819 3 6 0 1.483824 -0.040822 1.980594 4 6 0 2.596374 0.073773 0.933675 5 1 0 3.573654 0.052786 1.422441 6 1 0 2.572307 -0.750287 0.217691 7 1 0 2.536975 1.006290 0.367147 8 1 0 -1.210741 0.002886 -0.321888 9 1 0 0.341836 0.811867 -0.517312 10 1 0 0.257540 -0.951532 -0.513201 11 1 0 1.659678 -0.960157 2.549062 12 1 0 1.598692 0.771991 2.703727 13 6 0 -0.769556 -1.225302 2.084598 14 1 0 -1.825996 -1.195520 1.804381 15 1 0 -0.360482 -2.182525 1.745206 16 1 0 -0.712435 -1.209583 3.176293 17 1 0 -0.465862 0.866537 1.829692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534434 0.000000 3 C 2.612186 1.562606 0.000000 4 C 2.923225 2.647283 1.531973 0.000000 5 H 4.009153 3.568459 2.165107 1.092890 0.000000 6 H 2.826765 2.938100 2.189969 1.091919 1.760410 7 H 2.917871 2.956503 2.192894 1.092735 1.759976 8 H 1.093100 2.167178 3.544575 4.009437 5.092701 9 H 1.091470 2.193390 2.875891 2.780843 3.844930 10 H 1.093839 2.190917 2.924411 2.935106 3.968876 11 H 3.302243 2.171708 1.095106 2.134453 2.441031 12 H 3.368969 2.176783 1.093974 2.148479 2.461589 13 C 2.521338 1.533765 2.547848 3.787044 4.575525 14 H 2.754702 2.185093 3.509884 4.682584 5.555210 15 H 2.802724 2.177232 2.836154 3.806897 4.536323 16 H 3.481284 2.182774 2.760300 4.198162 4.800014 17 H 2.118558 1.095968 2.155770 3.287646 4.140741 6 7 8 9 10 6 H 0.000000 7 H 1.763278 0.000000 8 H 3.894851 3.940427 0.000000 9 H 2.820559 2.374595 1.761572 0.000000 10 H 2.435744 3.131119 1.761636 1.765417 0.000000 11 H 2.512415 3.065505 4.172423 3.778813 3.368014 12 H 3.073374 2.528809 4.199855 3.457798 3.888167 13 C 3.857334 4.343131 2.737565 3.486428 2.806854 14 H 4.696901 5.094028 2.517088 3.757573 3.125993 15 H 3.603590 4.523588 3.125994 3.818196 2.645316 16 H 4.444526 4.833225 3.735727 4.340561 3.823586 17 H 3.800413 3.342993 2.435166 2.482699 3.052512 11 12 13 14 15 11 H 0.000000 12 H 1.740108 0.000000 13 C 2.487410 3.159288 0.000000 14 H 3.572096 4.050730 1.093377 0.000000 15 H 2.494277 3.672369 1.094899 1.767883 0.000000 16 H 2.466284 3.080790 1.093302 1.767020 1.765927 17 H 2.893480 2.243939 2.129083 2.470361 3.052052 16 17 16 H 0.000000 17 H 2.486847 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9154097 3.4767670 2.6415083 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2162359998 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.39D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000023 -0.001172 -0.000755 Rot= 1.000000 0.000116 0.000049 -0.000105 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.825683314 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091667 -0.001682518 -0.000002817 2 6 -0.000604383 0.002921455 -0.000147707 3 6 0.000468059 -0.003147279 0.000087755 4 6 0.000038399 0.001806453 -0.000061125 5 1 -0.000013863 0.000011332 0.000030311 6 1 -0.000066777 -0.000017436 0.000072546 7 1 0.000006146 -0.000043622 0.000050145 8 1 -0.000011140 -0.000018799 -0.000019913 9 1 -0.000007825 0.000006638 0.000056836 10 1 -0.000038969 0.000007589 -0.000009330 11 1 -0.000021968 -0.000021735 -0.000017061 12 1 -0.000056612 -0.000056273 -0.000066192 13 6 0.000218040 0.000212063 -0.000032836 14 1 -0.000011626 -0.000026829 0.000003577 15 1 -0.000027562 -0.000016776 -0.000003731 16 1 -0.000013041 0.000008458 -0.000003519 17 1 0.000051455 0.000057279 0.000063064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003147279 RMS 0.000704345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001440899 RMS 0.000282240 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 2 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.24D-05 DEPred=-1.04D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.0735D+00 7.0967D-02 Trust test= 1.19D+00 RLast= 2.37D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00235 0.00239 0.00309 0.01196 0.03541 Eigenvalues --- 0.04350 0.04623 0.04868 0.05213 0.05250 Eigenvalues --- 0.05442 0.05470 0.05525 0.05549 0.09224 Eigenvalues --- 0.11198 0.12134 0.14699 0.15363 0.16000 Eigenvalues --- 0.16010 0.16043 0.16090 0.16364 0.16980 Eigenvalues --- 0.17025 0.18012 0.23834 0.27248 0.28638 Eigenvalues --- 0.29490 0.30678 0.34382 0.34706 0.34719 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34873 Eigenvalues --- 0.35061 0.35237 0.35508 0.357751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.82387169D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17261 -0.17261 Iteration 1 RMS(Cart)= 0.00067804 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89966 -0.00004 -0.00021 -0.00005 -0.00027 2.89939 R2 2.06566 0.00001 0.00000 0.00004 0.00005 2.06571 R3 2.06258 -0.00002 -0.00014 0.00004 -0.00010 2.06248 R4 2.06706 -0.00002 0.00016 -0.00017 -0.00001 2.06705 R5 2.95290 0.00035 0.00052 0.00123 0.00175 2.95465 R6 2.89840 -0.00023 -0.00052 -0.00058 -0.00110 2.89730 R7 2.07108 0.00005 0.00009 0.00009 0.00017 2.07125 R8 2.89501 0.00004 0.00018 0.00005 0.00022 2.89523 R9 2.06945 0.00001 0.00004 -0.00005 -0.00000 2.06945 R10 2.06731 -0.00009 -0.00025 -0.00013 -0.00038 2.06693 R11 2.06526 0.00000 -0.00000 0.00002 0.00001 2.06527 R12 2.06343 -0.00003 -0.00015 0.00000 -0.00014 2.06328 R13 2.06497 -0.00006 0.00012 -0.00032 -0.00020 2.06477 R14 2.06618 0.00001 0.00005 0.00000 0.00005 2.06623 R15 2.06906 0.00001 0.00004 0.00000 0.00005 2.06911 R16 2.06604 -0.00000 -0.00014 0.00010 -0.00004 2.06600 A1 1.91985 0.00003 -0.00002 0.00019 0.00017 1.92002 A2 1.95812 -0.00008 -0.00047 -0.00010 -0.00057 1.95755 A3 1.95209 0.00004 0.00026 0.00005 0.00031 1.95240 A4 1.87598 0.00002 -0.00001 0.00003 0.00002 1.87600 A5 1.87312 -0.00004 0.00008 -0.00031 -0.00023 1.87290 A6 1.88101 0.00003 0.00016 0.00013 0.00030 1.88131 A7 2.00728 0.00021 -0.00000 -0.00005 -0.00005 2.00722 A8 1.92900 -0.00057 0.00049 0.00063 0.00112 1.93012 A9 1.85178 0.00047 -0.00018 0.00049 0.00031 1.85208 A10 1.93276 -0.00005 0.00012 -0.00061 -0.00049 1.93226 A11 1.86843 -0.00002 -0.00047 -0.00073 -0.00120 1.86723 A12 1.86641 -0.00000 -0.00001 0.00030 0.00029 1.86670 A13 2.05281 0.00000 -0.00009 -0.00015 -0.00024 2.05257 A14 1.89041 -0.00003 -0.00008 -0.00020 -0.00028 1.89013 A15 1.89832 -0.00001 0.00003 -0.00047 -0.00045 1.89788 A16 1.87645 0.00058 -0.00016 0.00013 -0.00004 1.87641 A17 1.89641 -0.00054 0.00042 0.00023 0.00065 1.89706 A18 1.83770 0.00001 -0.00012 0.00055 0.00043 1.83813 A19 1.92020 -0.00003 -0.00028 -0.00001 -0.00029 1.91991 A20 1.95588 -0.00012 -0.00060 -0.00041 -0.00102 1.95487 A21 1.95914 0.00002 0.00059 -0.00034 0.00025 1.95939 A22 1.87388 0.00007 0.00006 0.00033 0.00038 1.87426 A23 1.87220 0.00001 0.00011 0.00010 0.00021 1.87241 A24 1.87852 0.00006 0.00015 0.00039 0.00054 1.87906 A25 1.94524 0.00003 0.00024 -0.00000 0.00024 1.94547 A26 1.93269 0.00003 -0.00002 0.00027 0.00026 1.93294 A27 1.94208 -0.00001 -0.00037 0.00037 0.00000 1.94208 A28 1.88112 -0.00004 0.00006 -0.00041 -0.00035 1.88077 A29 1.88178 -0.00001 -0.00004 -0.00022 -0.00026 1.88153 A30 1.87818 -0.00000 0.00014 -0.00006 0.00008 1.87827 D1 -3.08416 -0.00026 -0.00007 0.00004 -0.00004 -3.08420 D2 0.99486 0.00012 -0.00065 0.00037 -0.00028 0.99458 D3 -1.02244 0.00015 -0.00078 -0.00057 -0.00135 -1.02379 D4 -0.99692 -0.00027 -0.00040 0.00013 -0.00027 -0.99719 D5 3.08211 0.00011 -0.00098 0.00047 -0.00051 3.08160 D6 1.06481 0.00014 -0.00111 -0.00047 -0.00159 1.06322 D7 1.11925 -0.00026 -0.00033 0.00026 -0.00007 1.11918 D8 -1.08491 0.00012 -0.00091 0.00060 -0.00031 -1.08522 D9 -3.10221 0.00015 -0.00104 -0.00034 -0.00138 -3.10359 D10 0.06982 0.00144 -0.00000 0.00000 -0.00000 0.06982 D11 -2.06062 0.00068 0.00036 0.00010 0.00046 -2.06016 D12 2.23385 0.00069 0.00053 -0.00021 0.00032 2.23417 D13 2.27205 0.00079 0.00077 0.00030 0.00107 2.27311 D14 0.14161 0.00003 0.00113 0.00039 0.00152 0.14314 D15 -1.84710 0.00004 0.00129 0.00009 0.00138 -1.84571 D16 -1.98253 0.00075 0.00055 -0.00008 0.00047 -1.98206 D17 2.17022 -0.00001 0.00091 0.00001 0.00092 2.17115 D18 0.18151 0.00000 0.00108 -0.00029 0.00079 0.18230 D19 -0.98325 -0.00016 -0.00029 0.00053 0.00024 -0.98301 D20 1.11067 -0.00016 -0.00007 0.00019 0.00012 1.11080 D21 -3.08438 -0.00015 -0.00015 0.00055 0.00040 -3.08398 D22 3.05474 0.00005 -0.00076 0.00058 -0.00018 3.05456 D23 -1.13452 0.00005 -0.00054 0.00025 -0.00029 -1.13482 D24 0.95361 0.00006 -0.00062 0.00060 -0.00002 0.95359 D25 1.02488 0.00010 -0.00026 0.00160 0.00134 1.02621 D26 3.11880 0.00010 -0.00004 0.00126 0.00123 3.12003 D27 -1.07625 0.00011 -0.00012 0.00162 0.00150 -1.07475 D28 -3.12324 -0.00030 0.00044 -0.00088 -0.00044 -3.12367 D29 -1.03984 -0.00032 -0.00007 -0.00074 -0.00081 -1.04065 D30 1.07656 -0.00031 0.00012 -0.00078 -0.00066 1.07590 D31 -0.98566 0.00014 0.00013 -0.00114 -0.00101 -0.98667 D32 1.09773 0.00013 -0.00038 -0.00100 -0.00138 1.09635 D33 -3.06905 0.00013 -0.00020 -0.00104 -0.00124 -3.07028 D34 0.99495 0.00018 0.00011 -0.00032 -0.00020 0.99474 D35 3.07834 0.00017 -0.00040 -0.00018 -0.00058 3.07777 D36 -1.08843 0.00017 -0.00021 -0.00022 -0.00043 -1.08886 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002146 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-9.082951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151628 -0.045709 -0.056796 2 6 0 0.006604 -0.054775 1.469288 3 6 0 1.484090 -0.041179 1.980643 4 6 0 2.596643 0.074023 0.933620 5 1 0 3.573807 0.053499 1.422650 6 1 0 2.572336 -0.750604 0.218414 7 1 0 2.536840 1.006259 0.366876 8 1 0 -1.210804 0.002745 -0.322735 9 1 0 0.341570 0.812446 -0.516711 10 1 0 0.257666 -0.951122 -0.514158 11 1 0 1.659873 -0.960981 2.548373 12 1 0 1.598089 0.771167 2.704131 13 6 0 -0.769450 -1.225030 2.084833 14 1 0 -1.826027 -1.195821 1.804972 15 1 0 -0.360562 -2.182584 1.746072 16 1 0 -0.712218 -1.208448 3.176487 17 1 0 -0.465398 0.866494 1.829597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534293 0.000000 3 C 2.612806 1.563532 0.000000 4 C 2.923740 2.647986 1.532092 0.000000 5 H 4.009673 3.569150 2.165003 1.092896 0.000000 6 H 2.827119 2.938000 2.189296 1.091842 1.760600 7 H 2.917876 2.956891 2.193093 1.092630 1.760032 8 H 1.093125 2.167196 3.545410 4.010008 5.093275 9 H 1.091419 2.192822 2.875901 2.781023 3.845059 10 H 1.093835 2.191011 2.925089 2.935609 3.969544 11 H 3.302448 2.172310 1.095104 2.134525 2.441222 12 H 3.369201 2.177118 1.093772 2.148914 2.461849 13 C 2.521721 1.533183 2.547704 3.787269 4.575697 14 H 2.755459 2.184767 3.510119 4.683137 5.555644 15 H 2.803609 2.176922 2.836085 3.807547 4.536951 16 H 3.481429 2.182245 2.759769 4.198065 4.799840 17 H 2.118736 1.096059 2.155733 3.287382 4.140259 6 7 8 9 10 6 H 0.000000 7 H 1.763482 0.000000 8 H 3.895192 3.940487 0.000000 9 H 2.821321 2.374342 1.761564 0.000000 10 H 2.436096 3.130846 1.761508 1.765565 0.000000 11 H 2.511086 3.065622 4.172866 3.778585 3.368290 12 H 3.073066 2.529681 4.200270 3.457510 3.888496 13 C 3.856959 4.342992 2.738359 3.486216 2.807979 14 H 4.696912 5.094300 2.518372 3.757903 3.127303 15 H 3.603636 4.523919 3.127065 3.818820 2.647139 16 H 4.443885 4.832724 3.736326 4.339839 3.824625 17 H 3.799835 3.342532 2.436026 2.481790 3.052825 11 12 13 14 15 11 H 0.000000 12 H 1.740234 0.000000 13 C 2.487207 3.158096 0.000000 14 H 3.572015 4.049951 1.093404 0.000000 15 H 2.493623 3.671353 1.094924 1.767699 0.000000 16 H 2.466289 3.078882 1.093280 1.766857 1.765982 17 H 2.893628 2.243185 2.128865 2.470843 3.052023 16 17 16 H 0.000000 17 H 2.486045 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9138384 3.4765737 2.6408656 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2068426555 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.40D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000004 -0.000128 -0.000180 Rot= 1.000000 0.000010 0.000002 -0.000005 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.825684279 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042776 -0.001704964 0.000011906 2 6 -0.000109380 0.003191853 0.000056844 3 6 0.000164020 -0.003230400 -0.000189624 4 6 -0.000060047 0.001735077 0.000129049 5 1 -0.000001374 0.000004082 -0.000006487 6 1 -0.000003658 -0.000009828 -0.000002431 7 1 -0.000000550 -0.000007150 0.000014882 8 1 -0.000008725 -0.000007769 -0.000002276 9 1 0.000004651 0.000004924 0.000003945 10 1 -0.000013777 0.000011016 0.000001722 11 1 -0.000016632 -0.000001558 -0.000007922 12 1 -0.000012564 0.000020638 0.000003410 13 6 0.000036082 0.000018062 -0.000022582 14 1 -0.000014102 -0.000010779 -0.000003241 15 1 -0.000012998 -0.000007577 0.000008469 16 1 0.000001994 -0.000004912 0.000009508 17 1 0.000004283 -0.000000713 -0.000005173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230400 RMS 0.000722820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471240 RMS 0.000282445 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 2 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.64D-07 DEPred=-9.08D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.13D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00235 0.00240 0.00309 0.01193 0.03557 Eigenvalues --- 0.04271 0.04626 0.04889 0.05204 0.05258 Eigenvalues --- 0.05444 0.05470 0.05527 0.05582 0.08977 Eigenvalues --- 0.11225 0.12097 0.14578 0.15047 0.16007 Eigenvalues --- 0.16017 0.16056 0.16074 0.16419 0.17011 Eigenvalues --- 0.17069 0.18023 0.23555 0.27155 0.28575 Eigenvalues --- 0.29778 0.30541 0.34388 0.34704 0.34748 Eigenvalues --- 0.34812 0.34813 0.34813 0.34851 0.34880 Eigenvalues --- 0.35063 0.35244 0.35520 0.361431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.51350963D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02943 -0.03632 0.00689 Iteration 1 RMS(Cart)= 0.00008272 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89939 -0.00003 0.00000 -0.00013 -0.00013 2.89927 R2 2.06571 0.00001 0.00000 0.00003 0.00003 2.06574 R3 2.06248 0.00000 0.00000 0.00001 0.00001 2.06249 R4 2.06705 -0.00002 -0.00001 -0.00003 -0.00004 2.06701 R5 2.95465 0.00003 0.00003 0.00019 0.00022 2.95486 R6 2.89730 -0.00000 -0.00001 -0.00005 -0.00006 2.89724 R7 2.07125 -0.00000 0.00000 -0.00002 -0.00001 2.07124 R8 2.89523 -0.00001 -0.00000 -0.00003 -0.00004 2.89520 R9 2.06945 -0.00001 -0.00000 -0.00002 -0.00002 2.06942 R10 2.06693 0.00002 -0.00000 0.00004 0.00003 2.06696 R11 2.06527 -0.00000 0.00000 -0.00001 -0.00001 2.06526 R12 2.06328 0.00001 0.00000 0.00002 0.00002 2.06330 R13 2.06477 -0.00001 -0.00001 -0.00003 -0.00004 2.06473 R14 2.06623 0.00001 -0.00000 0.00005 0.00005 2.06628 R15 2.06911 -0.00000 -0.00000 0.00000 0.00000 2.06911 R16 2.06600 0.00001 0.00000 0.00002 0.00003 2.06602 A1 1.92002 -0.00000 0.00001 0.00000 0.00001 1.92003 A2 1.95755 -0.00001 0.00000 -0.00004 -0.00004 1.95750 A3 1.95240 0.00001 -0.00000 0.00005 0.00005 1.95245 A4 1.87600 0.00001 0.00000 0.00003 0.00003 1.87603 A5 1.87290 -0.00001 -0.00001 -0.00007 -0.00008 1.87282 A6 1.88131 0.00000 0.00000 0.00003 0.00003 1.88134 A7 2.00722 0.00019 -0.00000 -0.00004 -0.00004 2.00718 A8 1.93012 -0.00064 0.00001 -0.00000 0.00001 1.93013 A9 1.85208 0.00047 0.00002 0.00000 0.00002 1.85210 A10 1.93226 0.00002 -0.00002 -0.00004 -0.00006 1.93221 A11 1.86723 0.00001 -0.00002 0.00000 -0.00001 1.86722 A12 1.86670 -0.00001 0.00001 0.00008 0.00009 1.86680 A13 2.05257 0.00001 -0.00000 -0.00001 -0.00001 2.05256 A14 1.89013 -0.00003 -0.00000 -0.00012 -0.00013 1.89000 A15 1.89788 0.00001 -0.00001 -0.00013 -0.00014 1.89774 A16 1.87641 0.00059 0.00001 0.00011 0.00011 1.87653 A17 1.89706 -0.00057 0.00000 0.00005 0.00005 1.89711 A18 1.83813 0.00000 0.00002 0.00012 0.00014 1.83827 A19 1.91991 0.00001 0.00000 0.00006 0.00006 1.91997 A20 1.95487 -0.00001 -0.00001 -0.00003 -0.00004 1.95483 A21 1.95939 -0.00001 -0.00002 -0.00005 -0.00007 1.95932 A22 1.87426 0.00000 0.00001 0.00001 0.00002 1.87429 A23 1.87241 -0.00000 0.00000 -0.00003 -0.00003 1.87237 A24 1.87906 0.00001 0.00001 0.00005 0.00006 1.87912 A25 1.94547 0.00001 -0.00000 0.00010 0.00010 1.94557 A26 1.93294 0.00002 0.00001 0.00012 0.00012 1.93307 A27 1.94208 -0.00000 0.00001 -0.00000 0.00001 1.94209 A28 1.88077 -0.00002 -0.00001 -0.00011 -0.00013 1.88064 A29 1.88153 -0.00000 -0.00001 -0.00003 -0.00004 1.88149 A30 1.87827 -0.00001 -0.00000 -0.00008 -0.00009 1.87818 D1 -3.08420 -0.00027 0.00000 -0.00010 -0.00010 -3.08430 D2 0.99458 0.00010 0.00002 -0.00001 0.00000 0.99459 D3 -1.02379 0.00017 -0.00001 -0.00011 -0.00012 -1.02391 D4 -0.99719 -0.00027 0.00001 -0.00008 -0.00007 -0.99726 D5 3.08160 0.00010 0.00002 0.00000 0.00003 3.08162 D6 1.06322 0.00017 -0.00000 -0.00010 -0.00010 1.06312 D7 1.11918 -0.00027 0.00001 -0.00004 -0.00003 1.11915 D8 -1.08522 0.00010 0.00003 0.00004 0.00007 -1.08515 D9 -3.10359 0.00017 0.00000 -0.00006 -0.00006 -3.10365 D10 0.06982 0.00147 -0.00000 0.00000 -0.00000 0.06982 D11 -2.06016 0.00070 -0.00000 -0.00004 -0.00004 -2.06020 D12 2.23417 0.00071 -0.00001 -0.00005 -0.00006 2.23411 D13 2.27311 0.00077 0.00000 -0.00006 -0.00006 2.27305 D14 0.14314 0.00000 -0.00000 -0.00010 -0.00010 0.14303 D15 -1.84571 0.00001 -0.00001 -0.00012 -0.00013 -1.84584 D16 -1.98206 0.00077 -0.00001 0.00002 0.00001 -1.98205 D17 2.17115 0.00000 -0.00001 -0.00002 -0.00003 2.17112 D18 0.18230 0.00001 -0.00002 -0.00003 -0.00005 0.18224 D19 -0.98301 -0.00015 0.00002 -0.00002 0.00000 -0.98301 D20 1.11080 -0.00015 0.00001 -0.00002 -0.00001 1.11079 D21 -3.08398 -0.00015 0.00002 -0.00004 -0.00002 -3.08400 D22 3.05456 0.00008 0.00003 0.00007 0.00009 3.05465 D23 -1.13482 0.00008 0.00001 0.00007 0.00008 -1.13474 D24 0.95359 0.00008 0.00002 0.00004 0.00006 0.95366 D25 1.02621 0.00007 0.00005 0.00004 0.00009 1.02630 D26 3.12003 0.00007 0.00004 0.00004 0.00007 3.12010 D27 -1.07475 0.00007 0.00005 0.00001 0.00006 -1.07469 D28 -3.12367 -0.00031 -0.00003 0.00011 0.00008 -3.12359 D29 -1.04065 -0.00031 -0.00002 0.00014 0.00012 -1.04053 D30 1.07590 -0.00031 -0.00002 0.00015 0.00012 1.07603 D31 -0.98667 0.00014 -0.00003 0.00003 -0.00000 -0.98668 D32 1.09635 0.00014 -0.00003 0.00007 0.00004 1.09639 D33 -3.07028 0.00014 -0.00003 0.00007 0.00004 -3.07024 D34 0.99474 0.00016 -0.00001 0.00025 0.00024 0.99498 D35 3.07777 0.00017 -0.00000 0.00028 0.00028 3.07805 D36 -1.08886 0.00017 -0.00000 0.00029 0.00028 -1.08858 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.839645D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5635 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5332 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0951 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0918 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0926 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0092 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1591 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8642 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4866 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3092 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7912 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0055 -DE/DX = 0.0002 ! ! A8 A(1,2,13) 110.5878 -DE/DX = -0.0006 ! ! A9 A(1,2,17) 106.1166 -DE/DX = 0.0005 ! ! A10 A(3,2,13) 110.7106 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.9846 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.9542 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.6036 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.2963 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7404 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.5106 -DE/DX = 0.0006 ! ! A17 A(4,3,12) 108.6937 -DE/DX = -0.0006 ! ! A18 A(11,3,12) 105.3172 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0027 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0057 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2646 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3874 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2809 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6621 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4675 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7495 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2729 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7602 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8035 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6167 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.7118 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) 56.9855 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -58.6589 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -57.1347 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 176.5626 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 60.9182 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 64.1244 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -62.1783 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) -177.8227 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 4.0001 -DE/DX = 0.0015 ! ! D11 D(1,2,3,11) -118.0386 -DE/DX = 0.0007 ! ! D12 D(1,2,3,12) 128.0087 -DE/DX = 0.0007 ! ! D13 D(13,2,3,4) 130.2398 -DE/DX = 0.0008 ! ! D14 D(13,2,3,11) 8.201 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -105.7517 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -113.5637 -DE/DX = 0.0008 ! ! D17 D(17,2,3,11) 124.3976 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 10.4449 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.3224 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 63.6441 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -176.6989 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 175.0132 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -65.0203 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 54.6367 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 58.7978 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 178.7644 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -61.5786 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) -178.9734 -DE/DX = -0.0003 ! ! D29 D(2,3,4,6) -59.6249 -DE/DX = -0.0003 ! ! D30 D(2,3,4,7) 61.6447 -DE/DX = -0.0003 ! ! D31 D(11,3,4,5) -56.5322 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 62.8163 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -175.9141 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 56.9946 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 176.3431 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -62.3873 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00925661 RMS(Int)= 0.00630456 Iteration 2 RMS(Cart)= 0.00005390 RMS(Int)= 0.00630448 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630448 Iteration 1 RMS(Cart)= 0.00618318 RMS(Int)= 0.00421572 Iteration 2 RMS(Cart)= 0.00413155 RMS(Int)= 0.00465925 Iteration 3 RMS(Cart)= 0.00276102 RMS(Int)= 0.00536043 Iteration 4 RMS(Cart)= 0.00184531 RMS(Int)= 0.00594944 Iteration 5 RMS(Cart)= 0.00123339 RMS(Int)= 0.00638181 Iteration 6 RMS(Cart)= 0.00082444 RMS(Int)= 0.00668465 Iteration 7 RMS(Cart)= 0.00055110 RMS(Int)= 0.00689240 Iteration 8 RMS(Cart)= 0.00036839 RMS(Int)= 0.00703344 Iteration 9 RMS(Cart)= 0.00024627 RMS(Int)= 0.00712863 Iteration 10 RMS(Cart)= 0.00016463 RMS(Int)= 0.00719266 Iteration 11 RMS(Cart)= 0.00011005 RMS(Int)= 0.00723562 Iteration 12 RMS(Cart)= 0.00007357 RMS(Int)= 0.00726442 Iteration 13 RMS(Cart)= 0.00004918 RMS(Int)= 0.00728370 Iteration 14 RMS(Cart)= 0.00003288 RMS(Int)= 0.00729661 Iteration 15 RMS(Cart)= 0.00002198 RMS(Int)= 0.00730524 Iteration 16 RMS(Cart)= 0.00001469 RMS(Int)= 0.00731102 Iteration 17 RMS(Cart)= 0.00000982 RMS(Int)= 0.00731488 Iteration 18 RMS(Cart)= 0.00000657 RMS(Int)= 0.00731746 Iteration 19 RMS(Cart)= 0.00000439 RMS(Int)= 0.00731919 Iteration 20 RMS(Cart)= 0.00000293 RMS(Int)= 0.00732034 Iteration 21 RMS(Cart)= 0.00000196 RMS(Int)= 0.00732112 Iteration 22 RMS(Cart)= 0.00000131 RMS(Int)= 0.00732163 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00732198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158445 -0.071388 -0.053896 2 6 0 0.014995 -0.048198 1.470356 3 6 0 1.493211 -0.059919 1.980050 4 6 0 2.604647 0.096367 0.937130 5 1 0 3.582071 0.067579 1.425217 6 1 0 2.586139 -0.705493 0.196233 7 1 0 2.537881 1.045612 0.400120 8 1 0 -1.219571 -0.015359 -0.310493 9 1 0 0.340920 0.769866 -0.537855 10 1 0 0.234709 -0.992036 -0.494731 11 1 0 1.655344 -0.986833 2.540225 12 1 0 1.620592 0.744905 2.709730 13 6 0 -0.778420 -1.211301 2.077212 14 1 0 -1.833900 -1.166063 1.795201 15 1 0 -0.381987 -2.172432 1.733781 16 1 0 -0.723489 -1.201956 3.169087 17 1 0 -0.443264 0.877033 1.838187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534263 0.000000 3 C 2.620121 1.563664 0.000000 4 C 2.940230 2.647929 1.532122 0.000000 5 H 4.024741 3.569240 2.165048 1.092893 0.000000 6 H 2.827966 2.943842 2.189352 1.091903 1.760660 7 H 2.953640 2.950725 2.193106 1.092658 1.760030 8 H 1.093147 2.167176 3.550740 4.024138 5.106401 9 H 1.091462 2.192799 2.890703 2.784537 3.853819 10 H 1.093845 2.191044 2.928688 2.975140 4.001726 11 H 3.295046 2.171728 1.095104 2.155090 2.463190 12 H 3.386581 2.177843 1.093801 2.128633 2.440522 13 C 2.495074 1.533164 2.548613 3.801964 4.590699 14 H 2.724816 2.184848 3.511038 4.693689 5.567001 15 H 2.767697 2.177007 2.835441 3.834330 4.563619 16 H 3.461947 2.182247 2.762574 4.212335 4.815667 17 H 2.135556 1.096063 2.155908 3.272782 4.126631 6 7 8 9 10 6 H 0.000000 7 H 1.763595 0.000000 8 H 3.900831 3.968510 0.000000 9 H 2.785063 2.404677 1.761648 0.000000 10 H 2.467541 3.202712 1.761469 1.765626 0.000000 11 H 2.537682 3.080544 4.163591 3.779984 3.350999 12 H 3.058367 2.503227 4.215005 3.490701 3.899514 13 C 3.887696 4.347890 2.706664 3.466486 2.772977 14 H 4.722877 5.094136 2.476988 3.731061 3.090829 15 H 3.650443 4.545337 3.087647 3.786825 2.596135 16 H 4.476379 4.832729 3.709661 4.331566 3.792859 17 H 3.791791 3.314163 2.452720 2.504397 3.065219 11 12 13 14 15 11 H 0.000000 12 H 1.740361 0.000000 13 C 2.487564 3.159443 0.000000 14 H 3.572395 4.052367 1.093442 0.000000 15 H 2.491328 3.670648 1.094933 1.767654 0.000000 16 H 2.469938 3.081556 1.093296 1.766880 1.765942 17 H 2.893270 2.244225 2.128521 2.471833 3.051867 16 17 16 H 0.000000 17 H 2.484354 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9973562 3.4547766 2.6310917 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1954562849 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.48D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003317 -0.005286 -0.001795 Rot= 1.000000 0.000851 0.000311 -0.000343 Ang= 0.11 deg. 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. SCF Done: E(RB3LYP) = -197.825714834 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646607 0.001883658 -0.000338935 2 6 -0.001247924 -0.000838216 -0.000291036 3 6 -0.000275350 0.000734043 -0.000394354 4 6 -0.000154512 -0.001403675 -0.000281135 5 1 0.000013544 -0.000004029 -0.000024992 6 1 0.000287384 0.000065066 -0.000316725 7 1 -0.000463756 0.000022825 0.000287419 8 1 0.000134037 0.000062079 0.000103625 9 1 0.000023894 0.000020454 -0.000569109 10 1 0.000159788 -0.000005286 0.000435253 11 1 0.001595193 -0.000232205 -0.001574210 12 1 -0.001752245 -0.000545777 0.001454088 13 6 0.000220087 0.000059899 0.003007365 14 1 0.000130824 0.000099915 0.000065066 15 1 0.000057295 0.000157133 -0.000010683 16 1 -0.000236942 -0.000359726 0.000283407 17 1 -0.000137924 0.000283841 -0.001835043 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007365 RMS 0.000840970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003558603 RMS 0.000803621 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 3 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00240 0.00309 0.01192 0.03596 Eigenvalues --- 0.04247 0.04555 0.04945 0.05204 0.05258 Eigenvalues --- 0.05443 0.05469 0.05526 0.05581 0.08967 Eigenvalues --- 0.11249 0.12110 0.14568 0.15050 0.16006 Eigenvalues --- 0.16016 0.16054 0.16076 0.16426 0.17007 Eigenvalues --- 0.17052 0.17817 0.23524 0.27157 0.28575 Eigenvalues --- 0.29776 0.30580 0.34388 0.34704 0.34748 Eigenvalues --- 0.34812 0.34813 0.34813 0.34851 0.34880 Eigenvalues --- 0.35063 0.35244 0.35531 0.361421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.93033294D-04 EMin= 2.35304525D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02670993 RMS(Int)= 0.00042922 Iteration 2 RMS(Cart)= 0.00051793 RMS(Int)= 0.00010077 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010077 Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000318 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000353 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89934 0.00011 0.00000 -0.00079 -0.00079 2.89855 R2 2.06575 -0.00015 0.00000 0.00011 0.00011 2.06586 R3 2.06256 0.00028 0.00000 -0.00030 -0.00030 2.06226 R4 2.06707 -0.00011 0.00000 0.00030 0.00030 2.06737 R5 2.95490 -0.00098 0.00000 -0.00156 -0.00156 2.95334 R6 2.89726 0.00127 0.00000 -0.00099 -0.00099 2.89627 R7 2.07126 -0.00032 0.00000 0.00051 0.00051 2.07177 R8 2.89529 -0.00014 0.00000 -0.00067 -0.00067 2.89462 R9 2.06945 -0.00037 0.00000 0.00052 0.00052 2.06996 R10 2.06698 0.00036 0.00000 0.00004 0.00004 2.06702 R11 2.06527 0.00000 0.00000 -0.00005 -0.00005 2.06522 R12 2.06340 0.00016 0.00000 -0.00033 -0.00033 2.06307 R13 2.06483 -0.00009 0.00000 0.00030 0.00030 2.06513 R14 2.06630 -0.00014 0.00000 0.00009 0.00009 2.06639 R15 2.06912 -0.00011 0.00000 -0.00008 -0.00008 2.06904 R16 2.06603 0.00027 0.00000 0.00023 0.00023 2.06626 A1 1.92001 -0.00010 0.00000 0.00004 0.00004 1.92005 A2 1.95750 0.00086 0.00000 -0.00028 -0.00028 1.95722 A3 1.95247 -0.00078 0.00000 0.00024 0.00024 1.95272 A4 1.87604 -0.00024 0.00000 0.00063 0.00063 1.87667 A5 1.87280 0.00033 0.00000 -0.00069 -0.00069 1.87211 A6 1.88134 -0.00007 0.00000 0.00006 0.00006 1.88140 A7 2.01594 -0.00204 0.00000 -0.00878 -0.00908 2.00686 A8 1.89998 0.00356 0.00000 0.03337 0.03347 1.93345 A9 1.87433 -0.00089 0.00000 -0.02438 -0.02450 1.84984 A10 1.93319 -0.00145 0.00000 -0.00116 -0.00122 1.93197 A11 1.86731 0.00143 0.00000 -0.00074 -0.00096 1.86634 A12 1.86627 -0.00060 0.00000 0.00045 0.00068 1.86694 A13 2.05232 -0.00087 0.00000 -0.00049 -0.00072 2.05160 A14 1.88919 0.00152 0.00000 -0.00012 -0.00039 1.88880 A15 1.89867 -0.00110 0.00000 -0.00147 -0.00171 1.89696 A16 1.90407 -0.00124 0.00000 -0.02921 -0.02920 1.87487 A17 1.86979 0.00186 0.00000 0.03109 0.03114 1.90093 A18 1.83829 -0.00010 0.00000 0.00064 0.00091 1.83920 A19 1.91994 0.00009 0.00000 0.00076 0.00076 1.92069 A20 1.95484 0.00073 0.00000 -0.00087 -0.00087 1.95398 A21 1.95934 -0.00092 0.00000 -0.00017 -0.00017 1.95917 A22 1.87428 -0.00023 0.00000 0.00067 0.00067 1.87495 A23 1.87237 0.00030 0.00000 -0.00052 -0.00052 1.87185 A24 1.87912 0.00005 0.00000 0.00017 0.00017 1.87929 A25 1.94557 -0.00019 0.00000 0.00020 0.00020 1.94577 A26 1.93307 -0.00027 0.00000 0.00021 0.00021 1.93328 A27 1.94209 0.00070 0.00000 0.00021 0.00021 1.94230 A28 1.88064 0.00015 0.00000 -0.00004 -0.00004 1.88061 A29 1.88149 -0.00023 0.00000 -0.00022 -0.00022 1.88127 A30 1.87817 -0.00018 0.00000 -0.00040 -0.00040 1.87777 D1 -3.09702 -0.00026 0.00000 0.01130 0.01122 -3.08579 D2 0.99903 0.00029 0.00000 -0.00808 -0.00818 0.99085 D3 -1.01565 -0.00035 0.00000 -0.01275 -0.01257 -1.02822 D4 -1.00998 -0.00007 0.00000 0.01193 0.01185 -0.99812 D5 3.08607 0.00048 0.00000 -0.00745 -0.00755 3.07852 D6 1.07139 -0.00017 0.00000 -0.01212 -0.01194 1.05945 D7 1.10645 -0.00010 0.00000 0.01198 0.01190 1.11836 D8 -1.08069 0.00044 0.00000 -0.00740 -0.00750 -1.08818 D9 -3.09537 -0.00020 0.00000 -0.01207 -0.01189 -3.10726 D10 0.13962 -0.00119 0.00000 0.00000 0.00001 0.13963 D11 -2.02663 -0.00014 0.00000 0.04008 0.04012 -1.98650 D12 2.26761 -0.00024 0.00000 0.04015 0.04013 2.30774 D13 2.30956 0.00083 0.00000 0.03745 0.03737 2.34693 D14 0.14331 0.00187 0.00000 0.07753 0.07749 0.22080 D15 -1.84564 0.00177 0.00000 0.07759 0.07749 -1.76815 D16 -1.94560 0.00017 0.00000 0.03695 0.03699 -1.90862 D17 2.17133 0.00122 0.00000 0.07703 0.07710 2.24843 D18 0.18238 0.00112 0.00000 0.07710 0.07711 0.25949 D19 -0.99018 -0.00045 0.00000 0.00191 0.00194 -0.98823 D20 1.10363 -0.00056 0.00000 0.00214 0.00217 1.10580 D21 -3.09117 -0.00051 0.00000 0.00191 0.00194 -3.08923 D22 3.05838 0.00059 0.00000 -0.01084 -0.01094 3.04743 D23 -1.13101 0.00048 0.00000 -0.01062 -0.01071 -1.14172 D24 0.95738 0.00053 0.00000 -0.01085 -0.01095 0.94643 D25 1.02971 -0.00001 0.00000 -0.00961 -0.00954 1.02017 D26 3.12351 -0.00013 0.00000 -0.00938 -0.00931 3.11420 D27 -1.07128 -0.00007 0.00000 -0.00961 -0.00954 -1.08083 D28 -3.13816 -0.00043 0.00000 0.01347 0.01347 -3.12469 D29 -1.05511 -0.00019 0.00000 0.01426 0.01426 -1.04085 D30 1.06148 -0.00027 0.00000 0.01373 0.01373 1.07521 D31 -0.97939 -0.00010 0.00000 -0.01216 -0.01200 -0.99139 D32 1.10366 0.00014 0.00000 -0.01137 -0.01122 1.09245 D33 -3.06294 0.00006 0.00000 -0.01190 -0.01174 -3.07468 D34 1.00226 0.00012 0.00000 -0.00972 -0.00988 0.99239 D35 3.08532 0.00036 0.00000 -0.00894 -0.00909 3.07622 D36 -1.08129 0.00028 0.00000 -0.00946 -0.00962 -1.09091 Item Value Threshold Converged? Maximum Force 0.003045 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.092484 0.001800 NO RMS Displacement 0.026733 0.001200 NO Predicted change in Energy=-3.592144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144695 -0.074580 -0.063338 2 6 0 0.012026 -0.062993 1.462435 3 6 0 1.488631 -0.066369 1.974387 4 6 0 2.599451 0.108545 0.934293 5 1 0 3.577407 0.070471 1.420614 6 1 0 2.579052 -0.679373 0.178885 7 1 0 2.532881 1.067826 0.415061 8 1 0 -1.202855 -0.014066 -0.331174 9 1 0 0.362490 0.768598 -0.535306 10 1 0 0.250455 -0.993280 -0.506845 11 1 0 1.669746 -1.014981 2.491285 12 1 0 1.595604 0.706644 2.740841 13 6 0 -0.784698 -1.206807 2.099543 14 1 0 -1.841994 -1.160205 1.824461 15 1 0 -0.397606 -2.177919 1.774137 16 1 0 -0.721682 -1.174795 3.190673 17 1 0 -0.442783 0.873665 1.805604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533844 0.000000 3 C 2.611541 1.562840 0.000000 4 C 2.925601 2.646342 1.531768 0.000000 5 H 4.009638 3.568123 2.165266 1.092866 0.000000 6 H 2.800579 2.935480 2.188292 1.091729 1.760928 7 H 2.950148 2.954734 2.192797 1.092819 1.759798 8 H 1.093206 2.166878 3.544354 4.009235 5.091838 9 H 1.091302 2.192107 2.874704 2.756698 3.827361 10 H 1.094007 2.190969 2.923826 2.967942 3.989395 11 H 3.271490 2.170910 1.095377 2.133281 2.442072 12 H 3.391515 2.175863 1.093820 2.151522 2.464804 13 C 2.523806 1.532641 2.546427 3.813191 4.595688 14 H 2.761013 2.184566 3.508849 4.704100 5.572034 15 H 2.804339 2.176666 2.838422 3.862073 4.580499 16 H 3.483099 2.182027 2.755621 4.215227 4.813104 17 H 2.116830 1.096332 2.154649 3.255730 4.117677 6 7 8 9 10 6 H 0.000000 7 H 1.763694 0.000000 8 H 3.873708 3.960187 0.000000 9 H 2.742231 2.388165 1.761970 0.000000 10 H 2.447678 3.210535 1.761201 1.765665 0.000000 11 H 2.507322 3.064930 4.149691 3.748376 3.317173 12 H 3.074383 2.533416 4.217591 3.501078 3.904693 13 C 3.909211 4.360937 2.739684 3.487218 2.812542 14 H 4.741811 5.107844 2.523667 3.761453 3.137068 15 H 3.694721 4.579270 3.124583 3.820110 2.650705 16 H 4.495682 4.829654 3.739282 4.339945 3.827485 17 H 3.766912 3.290271 2.435487 2.477773 3.051799 11 12 13 14 15 11 H 0.000000 12 H 1.741198 0.000000 13 C 2.492901 3.120641 0.000000 14 H 3.577438 4.017706 1.093488 0.000000 15 H 2.478037 3.637047 1.094891 1.767635 0.000000 16 H 2.496720 3.018605 1.093418 1.766875 1.765746 17 H 2.915462 2.248908 2.128772 2.468760 3.052081 16 17 16 H 0.000000 17 H 2.488452 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9773875 3.4641170 2.6227412 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1707255511 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.48D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001125 -0.008285 -0.002238 Rot= 0.999999 0.001099 0.000129 -0.000536 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.826071085 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087169 -0.002374813 -0.000090709 2 6 0.000198589 0.004408010 0.000130165 3 6 -0.000145949 -0.004386606 -0.000445973 4 6 -0.000088675 0.002399270 0.000267461 5 1 0.000001875 -0.000011747 0.000025343 6 1 0.000013579 0.000025186 0.000031725 7 1 -0.000013582 0.000032481 -0.000049111 8 1 0.000022594 0.000018619 -0.000001492 9 1 -0.000023056 -0.000013624 0.000008345 10 1 0.000046916 -0.000044124 -0.000012169 11 1 0.000030036 -0.000035275 -0.000011682 12 1 0.000015735 -0.000114241 0.000052364 13 6 -0.000069730 -0.000024580 0.000127642 14 1 0.000054077 0.000037714 0.000018491 15 1 0.000027174 0.000018666 -0.000031107 16 1 0.000008289 0.000018628 -0.000030757 17 1 0.000009298 0.000046436 0.000011465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408010 RMS 0.000995122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002092647 RMS 0.000403431 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 3 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-04 DEPred=-3.59D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.0735D+00 5.7272D-01 Trust test= 9.92D-01 RLast= 1.91D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00240 0.00309 0.01209 0.03552 Eigenvalues --- 0.04277 0.04638 0.04889 0.05204 0.05262 Eigenvalues --- 0.05441 0.05468 0.05526 0.05583 0.08970 Eigenvalues --- 0.11221 0.12108 0.14567 0.15076 0.16006 Eigenvalues --- 0.16017 0.16055 0.16069 0.16376 0.17002 Eigenvalues --- 0.17105 0.18039 0.23471 0.27134 0.28561 Eigenvalues --- 0.29806 0.30514 0.34389 0.34703 0.34747 Eigenvalues --- 0.34812 0.34813 0.34813 0.34851 0.34880 Eigenvalues --- 0.35063 0.35241 0.35518 0.361781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.34198123D-06 EMin= 2.35081377D-03 Quartic linear search produced a step of 0.02828. Iteration 1 RMS(Cart)= 0.00175989 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89855 0.00012 -0.00002 0.00051 0.00049 2.89903 R2 2.06586 -0.00002 0.00000 -0.00006 -0.00006 2.06580 R3 2.06226 -0.00002 -0.00001 -0.00007 -0.00008 2.06218 R4 2.06737 0.00006 0.00001 0.00015 0.00016 2.06753 R5 2.95334 -0.00021 -0.00004 -0.00111 -0.00116 2.95218 R6 2.89627 -0.00001 -0.00003 0.00003 0.00001 2.89628 R7 2.07177 0.00004 0.00001 0.00015 0.00016 2.07193 R8 2.89462 0.00003 -0.00002 0.00010 0.00008 2.89470 R9 2.06996 0.00003 0.00001 0.00015 0.00016 2.07013 R10 2.06702 -0.00004 0.00000 -0.00011 -0.00011 2.06691 R11 2.06522 0.00001 -0.00000 0.00003 0.00002 2.06524 R12 2.06307 -0.00004 -0.00001 -0.00011 -0.00012 2.06294 R13 2.06513 0.00005 0.00001 0.00017 0.00018 2.06530 R14 2.06639 -0.00006 0.00000 -0.00019 -0.00018 2.06621 R15 2.06904 0.00000 -0.00000 -0.00001 -0.00001 2.06903 R16 2.06626 -0.00003 0.00001 -0.00010 -0.00009 2.06617 A1 1.92005 0.00001 0.00000 0.00002 0.00002 1.92007 A2 1.95722 0.00000 -0.00001 -0.00031 -0.00032 1.95691 A3 1.95272 -0.00002 0.00001 0.00009 0.00010 1.95281 A4 1.87667 -0.00001 0.00002 -0.00004 -0.00002 1.87665 A5 1.87211 0.00002 -0.00002 0.00023 0.00021 1.87232 A6 1.88140 0.00000 0.00000 0.00002 0.00003 1.88143 A7 2.00686 0.00031 -0.00026 0.00073 0.00046 2.00732 A8 1.93345 -0.00086 0.00095 0.00001 0.00096 1.93441 A9 1.84984 0.00066 -0.00069 0.00010 -0.00060 1.84924 A10 1.93197 -0.00003 -0.00003 -0.00012 -0.00016 1.93181 A11 1.86634 -0.00000 -0.00003 -0.00048 -0.00051 1.86583 A12 1.86694 -0.00003 0.00002 -0.00033 -0.00031 1.86664 A13 2.05160 -0.00000 -0.00002 0.00014 0.00011 2.05172 A14 1.88880 -0.00001 -0.00001 -0.00039 -0.00040 1.88840 A15 1.89696 0.00005 -0.00005 0.00085 0.00080 1.89776 A16 1.87487 0.00081 -0.00083 -0.00033 -0.00116 1.87371 A17 1.90093 -0.00081 0.00088 0.00024 0.00112 1.90205 A18 1.83920 -0.00003 0.00003 -0.00063 -0.00059 1.83860 A19 1.92069 -0.00004 0.00002 -0.00029 -0.00026 1.92043 A20 1.95398 0.00001 -0.00002 -0.00016 -0.00019 1.95379 A21 1.95917 0.00002 -0.00000 0.00033 0.00033 1.95950 A22 1.87495 0.00000 0.00002 -0.00004 -0.00002 1.87493 A23 1.87185 0.00002 -0.00001 0.00018 0.00017 1.87202 A24 1.87929 -0.00001 0.00000 -0.00003 -0.00002 1.87927 A25 1.94577 -0.00003 0.00001 -0.00028 -0.00028 1.94550 A26 1.93328 -0.00005 0.00001 -0.00023 -0.00022 1.93306 A27 1.94230 -0.00001 0.00001 -0.00031 -0.00031 1.94199 A28 1.88061 0.00004 -0.00000 0.00037 0.00037 1.88098 A29 1.88127 0.00002 -0.00001 0.00020 0.00019 1.88147 A30 1.87777 0.00004 -0.00001 0.00031 0.00029 1.87806 D1 -3.08579 -0.00038 0.00032 -0.00070 -0.00039 -3.08618 D2 0.99085 0.00015 -0.00023 -0.00114 -0.00138 0.98947 D3 -1.02822 0.00024 -0.00036 -0.00081 -0.00116 -1.02939 D4 -0.99812 -0.00039 0.00034 -0.00094 -0.00060 -0.99873 D5 3.07852 0.00014 -0.00021 -0.00138 -0.00160 3.07692 D6 1.05945 0.00024 -0.00034 -0.00105 -0.00138 1.05806 D7 1.11836 -0.00040 0.00034 -0.00106 -0.00073 1.11763 D8 -1.08818 0.00014 -0.00021 -0.00150 -0.00172 -1.08990 D9 -3.10726 0.00023 -0.00034 -0.00117 -0.00151 -3.10876 D10 0.13963 0.00209 0.00000 0.00000 -0.00000 0.13963 D11 -1.98650 0.00102 0.00113 0.00066 0.00180 -1.98471 D12 2.30774 0.00104 0.00113 0.00116 0.00230 2.31003 D13 2.34693 0.00113 0.00106 0.00051 0.00156 2.34850 D14 0.22080 0.00006 0.00219 0.00117 0.00336 0.22416 D15 -1.76815 0.00008 0.00219 0.00167 0.00386 -1.76429 D16 -1.90862 0.00108 0.00105 -0.00022 0.00082 -1.90779 D17 2.24843 0.00001 0.00218 0.00044 0.00262 2.25105 D18 0.25949 0.00003 0.00218 0.00094 0.00312 0.26261 D19 -0.98823 -0.00022 0.00005 -0.00241 -0.00235 -0.99059 D20 1.10580 -0.00021 0.00006 -0.00228 -0.00222 1.10358 D21 -3.08923 -0.00021 0.00005 -0.00225 -0.00220 -3.09143 D22 3.04743 0.00008 -0.00031 -0.00329 -0.00360 3.04383 D23 -1.14172 0.00008 -0.00030 -0.00316 -0.00347 -1.14519 D24 0.94643 0.00008 -0.00031 -0.00314 -0.00345 0.94298 D25 1.02017 0.00011 -0.00027 -0.00247 -0.00274 1.01743 D26 3.11420 0.00011 -0.00026 -0.00234 -0.00260 3.11160 D27 -1.08083 0.00012 -0.00027 -0.00231 -0.00258 -1.08341 D28 -3.12469 -0.00042 0.00038 -0.00250 -0.00212 -3.12681 D29 -1.04085 -0.00043 0.00040 -0.00285 -0.00244 -1.04329 D30 1.07521 -0.00043 0.00039 -0.00276 -0.00237 1.07284 D31 -0.99139 0.00022 -0.00034 -0.00319 -0.00352 -0.99491 D32 1.09245 0.00021 -0.00032 -0.00353 -0.00385 1.08860 D33 -3.07468 0.00021 -0.00033 -0.00344 -0.00377 -3.07845 D34 0.99239 0.00020 -0.00028 -0.00398 -0.00426 0.98813 D35 3.07622 0.00019 -0.00026 -0.00432 -0.00458 3.07164 D36 -1.09091 0.00019 -0.00027 -0.00423 -0.00451 -1.09541 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005828 0.001800 NO RMS Displacement 0.001760 0.001200 NO Predicted change in Energy=-9.273549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144605 -0.074777 -0.064165 2 6 0 0.012268 -0.063522 1.461853 3 6 0 1.488102 -0.066565 1.974159 4 6 0 2.599407 0.108946 0.934620 5 1 0 3.576956 0.073156 1.421963 6 1 0 2.580970 -0.680194 0.180533 7 1 0 2.531689 1.067334 0.413694 8 1 0 -1.202793 -0.014919 -0.331908 9 1 0 0.361855 0.769088 -0.535586 10 1 0 0.251453 -0.992961 -0.508139 11 1 0 1.669473 -1.016219 2.489234 12 1 0 1.594796 0.704454 2.742575 13 6 0 -0.784733 -1.206463 2.100191 14 1 0 -1.842465 -1.157775 1.827545 15 1 0 -0.399711 -2.177872 1.773241 16 1 0 -0.718974 -1.174848 3.191121 17 1 0 -0.442257 0.873518 1.804627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534101 0.000000 3 C 2.611622 1.562227 0.000000 4 C 2.925907 2.645942 1.531811 0.000000 5 H 4.010047 3.567530 2.165121 1.092879 0.000000 6 H 2.802707 2.936034 2.188149 1.091663 1.760873 7 H 2.948783 2.953803 2.193138 1.092912 1.759994 8 H 1.093174 2.167098 3.544225 4.009509 5.092133 9 H 1.091260 2.192080 2.874991 2.757523 3.827949 10 H 1.094091 2.191331 2.923921 2.967935 3.990096 11 H 3.270633 2.170131 1.095463 2.132511 2.442191 12 H 3.392714 2.175874 1.093763 2.152342 2.464044 13 C 2.524859 1.532644 2.545786 3.813300 4.595840 14 H 2.763002 2.184298 3.507836 4.704480 5.572236 15 H 2.804308 2.176502 2.839335 3.863616 4.583056 16 H 3.483812 2.181772 2.753266 4.213262 4.810659 17 H 2.116659 1.096418 2.153784 3.254721 4.115955 6 7 8 9 10 6 H 0.000000 7 H 1.763702 0.000000 8 H 3.875829 3.958983 0.000000 9 H 2.745490 2.387103 1.761895 0.000000 10 H 2.449232 3.208436 1.761378 1.765717 0.000000 11 H 2.504764 3.064715 4.148657 3.747896 3.315956 12 H 3.074712 2.536363 4.218583 3.502950 3.905499 13 C 3.910243 4.360399 2.740375 3.487805 2.814720 14 H 4.744208 5.107182 2.525577 3.762475 3.141191 15 H 3.696514 4.579611 3.123292 3.820371 2.651928 16 H 4.494213 4.827866 3.740488 4.339980 3.828751 17 H 3.767175 3.288863 2.435676 2.476712 3.051862 11 12 13 14 15 11 H 0.000000 12 H 1.740826 0.000000 13 C 2.492122 3.118720 0.000000 14 H 3.576532 4.014964 1.093391 0.000000 15 H 2.478630 3.636684 1.094885 1.767791 0.000000 16 H 2.494491 3.014382 1.093368 1.766880 1.765891 17 H 2.915338 2.248981 2.128606 2.467237 3.051847 16 17 16 H 0.000000 17 H 2.488923 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9751887 3.4649506 2.6224416 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1720709302 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.48D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000070 -0.000358 -0.000286 Rot= 1.000000 0.000056 0.000032 -0.000022 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.826071943 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032032 -0.002505536 0.000044701 2 6 -0.000023741 0.004680010 0.000119057 3 6 0.000118446 -0.004735876 -0.000463783 4 6 -0.000080574 0.002568931 0.000323125 5 1 0.000006680 -0.000004656 -0.000002685 6 1 -0.000010146 0.000003818 -0.000000532 7 1 0.000005531 -0.000005523 -0.000003277 8 1 0.000007086 0.000004776 0.000001236 9 1 -0.000007304 -0.000003577 -0.000001085 10 1 0.000014490 -0.000005473 0.000005751 11 1 0.000022215 -0.000012689 0.000013304 12 1 0.000013067 -0.000015006 -0.000013457 13 6 -0.000019561 0.000018189 -0.000010322 14 1 -0.000003349 -0.000008184 0.000005938 15 1 0.000007243 -0.000003026 -0.000002704 16 1 -0.000006069 0.000006327 -0.000010407 17 1 -0.000011983 0.000017495 -0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004735876 RMS 0.001062458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190461 RMS 0.000420547 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 3 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.58D-07 DEPred=-9.27D-07 R= 9.25D-01 Trust test= 9.25D-01 RLast= 1.63D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00234 0.00256 0.00320 0.01122 0.03547 Eigenvalues --- 0.04237 0.04659 0.04936 0.05202 0.05277 Eigenvalues --- 0.05446 0.05477 0.05527 0.05567 0.08890 Eigenvalues --- 0.11231 0.12177 0.14553 0.15172 0.15990 Eigenvalues --- 0.16018 0.16035 0.16090 0.16302 0.17010 Eigenvalues --- 0.17080 0.18355 0.24053 0.27134 0.28765 Eigenvalues --- 0.29851 0.30521 0.34375 0.34701 0.34758 Eigenvalues --- 0.34808 0.34812 0.34814 0.34865 0.34882 Eigenvalues --- 0.35063 0.35201 0.35539 0.359331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.08730302D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87321 0.12679 Iteration 1 RMS(Cart)= 0.00054197 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89903 -0.00003 -0.00006 -0.00003 -0.00010 2.89894 R2 2.06580 -0.00001 0.00001 -0.00003 -0.00002 2.06578 R3 2.06218 -0.00001 0.00001 -0.00002 -0.00001 2.06217 R4 2.06753 0.00001 -0.00002 0.00005 0.00003 2.06756 R5 2.95218 0.00003 0.00015 -0.00009 0.00006 2.95224 R6 2.89628 -0.00001 -0.00000 -0.00002 -0.00002 2.89626 R7 2.07193 0.00002 -0.00002 0.00008 0.00006 2.07199 R8 2.89470 0.00002 -0.00001 0.00006 0.00005 2.89475 R9 2.07013 0.00002 -0.00002 0.00009 0.00006 2.07019 R10 2.06691 -0.00002 0.00001 -0.00006 -0.00005 2.06686 R11 2.06524 0.00001 -0.00000 0.00002 0.00002 2.06526 R12 2.06294 -0.00000 0.00002 -0.00002 -0.00001 2.06294 R13 2.06530 -0.00000 -0.00002 0.00002 -0.00000 2.06530 R14 2.06621 0.00000 0.00002 -0.00002 -0.00000 2.06621 R15 2.06903 0.00001 0.00000 0.00002 0.00003 2.06906 R16 2.06617 -0.00001 0.00001 -0.00004 -0.00003 2.06614 A1 1.92007 0.00000 -0.00000 0.00006 0.00006 1.92013 A2 1.95691 0.00001 0.00004 0.00001 0.00005 1.95695 A3 1.95281 -0.00002 -0.00001 -0.00008 -0.00009 1.95273 A4 1.87665 -0.00001 0.00000 -0.00005 -0.00004 1.87660 A5 1.87232 0.00001 -0.00003 0.00010 0.00008 1.87240 A6 1.88143 0.00000 -0.00000 -0.00004 -0.00005 1.88138 A7 2.00732 0.00027 -0.00006 -0.00004 -0.00009 2.00723 A8 1.93441 -0.00096 -0.00012 0.00010 -0.00002 1.93439 A9 1.84924 0.00070 0.00008 -0.00021 -0.00013 1.84911 A10 1.93181 0.00006 0.00002 0.00014 0.00016 1.93197 A11 1.86583 0.00001 0.00007 0.00000 0.00007 1.86590 A12 1.86664 -0.00003 0.00004 -0.00002 0.00002 1.86666 A13 2.05172 0.00002 -0.00001 0.00009 0.00007 2.05179 A14 1.88840 -0.00001 0.00005 0.00002 0.00007 1.88847 A15 1.89776 0.00004 -0.00010 0.00024 0.00014 1.89789 A16 1.87371 0.00085 0.00015 -0.00032 -0.00017 1.87354 A17 1.90205 -0.00087 -0.00014 0.00009 -0.00005 1.90201 A18 1.83860 -0.00001 0.00008 -0.00016 -0.00009 1.83852 A19 1.92043 0.00001 0.00003 0.00004 0.00007 1.92050 A20 1.95379 -0.00001 0.00002 -0.00010 -0.00007 1.95372 A21 1.95950 0.00001 -0.00004 0.00011 0.00007 1.95957 A22 1.87493 0.00000 0.00000 -0.00001 -0.00000 1.87493 A23 1.87202 -0.00000 -0.00002 0.00003 0.00001 1.87203 A24 1.87927 -0.00000 0.00000 -0.00009 -0.00008 1.87919 A25 1.94550 0.00002 0.00004 0.00007 0.00011 1.94560 A26 1.93306 -0.00001 0.00003 -0.00006 -0.00004 1.93303 A27 1.94199 -0.00000 0.00004 -0.00005 -0.00001 1.94198 A28 1.88098 -0.00000 -0.00005 0.00004 -0.00001 1.88097 A29 1.88147 -0.00001 -0.00002 -0.00004 -0.00006 1.88140 A30 1.87806 0.00001 -0.00004 0.00005 0.00001 1.87807 D1 -3.08618 -0.00039 0.00005 -0.00075 -0.00070 -3.08688 D2 0.98947 0.00013 0.00017 -0.00100 -0.00082 0.98865 D3 -1.02939 0.00025 0.00015 -0.00091 -0.00076 -1.03015 D4 -0.99873 -0.00039 0.00008 -0.00077 -0.00069 -0.99942 D5 3.07692 0.00013 0.00020 -0.00101 -0.00081 3.07611 D6 1.05806 0.00025 0.00018 -0.00092 -0.00075 1.05731 D7 1.11763 -0.00039 0.00009 -0.00088 -0.00078 1.11685 D8 -1.08990 0.00013 0.00022 -0.00112 -0.00090 -1.09081 D9 -3.10876 0.00025 0.00019 -0.00103 -0.00084 -3.10961 D10 0.13963 0.00219 0.00000 0.00000 -0.00000 0.13963 D11 -1.98471 0.00105 -0.00023 0.00034 0.00011 -1.98459 D12 2.31003 0.00105 -0.00029 0.00040 0.00011 2.31014 D13 2.34850 0.00115 -0.00020 0.00023 0.00003 2.34852 D14 0.22416 0.00001 -0.00043 0.00057 0.00014 0.22430 D15 -1.76429 0.00001 -0.00049 0.00063 0.00014 -1.76415 D16 -1.90779 0.00115 -0.00010 0.00028 0.00018 -1.90762 D17 2.25105 0.00001 -0.00033 0.00062 0.00029 2.25134 D18 0.26261 0.00001 -0.00040 0.00068 0.00028 0.26289 D19 -0.99059 -0.00022 0.00030 0.00055 0.00085 -0.98974 D20 1.10358 -0.00022 0.00028 0.00061 0.00089 1.10447 D21 -3.09143 -0.00022 0.00028 0.00059 0.00087 -3.09057 D22 3.04383 0.00013 0.00046 0.00041 0.00087 3.04470 D23 -1.14519 0.00013 0.00044 0.00047 0.00091 -1.14428 D24 0.94298 0.00013 0.00044 0.00045 0.00089 0.94387 D25 1.01743 0.00010 0.00035 0.00034 0.00069 1.01812 D26 3.11160 0.00010 0.00033 0.00040 0.00073 3.11233 D27 -1.08341 0.00010 0.00033 0.00038 0.00071 -1.08270 D28 -3.12681 -0.00045 0.00027 0.00064 0.00091 -3.12589 D29 -1.04329 -0.00045 0.00031 0.00060 0.00091 -1.04238 D30 1.07284 -0.00046 0.00030 0.00050 0.00080 1.07364 D31 -0.99491 0.00023 0.00045 0.00048 0.00092 -0.99399 D32 1.08860 0.00023 0.00049 0.00043 0.00092 1.08952 D33 -3.07845 0.00023 0.00048 0.00033 0.00081 -3.07764 D34 0.98813 0.00023 0.00054 0.00017 0.00071 0.98884 D35 3.07164 0.00023 0.00058 0.00013 0.00071 3.07235 D36 -1.09541 0.00023 0.00057 0.00003 0.00060 -1.09481 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001684 0.001800 YES RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-4.656991D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5622 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5326 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5318 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0929 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0119 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1225 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.888 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5239 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2762 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7977 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0111 -DE/DX = 0.0003 ! ! A8 A(1,2,13) 110.8335 -DE/DX = -0.001 ! ! A9 A(1,2,17) 105.9538 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 110.6847 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.9042 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.9505 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.5546 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.1972 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7335 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.3555 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 108.9797 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.3442 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0324 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.944 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.271 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4255 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2587 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6743 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4688 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7562 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2678 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7721 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8001 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6051 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.825 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) 56.6925 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -58.9796 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -57.2229 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 176.2946 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 60.6225 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 64.0356 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -62.4469 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) -178.119 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 8.0002 -DE/DX = 0.0022 ! ! D11 D(1,2,3,11) -113.7153 -DE/DX = 0.0011 ! ! D12 D(1,2,3,12) 132.3551 -DE/DX = 0.0011 ! ! D13 D(13,2,3,4) 134.5589 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) 12.8434 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -101.0862 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -109.3086 -DE/DX = 0.0011 ! ! D17 D(17,2,3,11) 128.9759 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 15.0463 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.7565 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 63.2305 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -177.126 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 174.3985 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -65.6145 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 54.029 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 58.2947 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 178.2817 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -62.0748 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) -179.1529 -DE/DX = -0.0005 ! ! D29 D(2,3,4,6) -59.7764 -DE/DX = -0.0005 ! ! D30 D(2,3,4,7) 61.4691 -DE/DX = -0.0005 ! ! D31 D(11,3,4,5) -57.0044 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 62.3721 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) -176.3824 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 56.6155 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 175.9919 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -62.7626 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00927444 RMS(Int)= 0.00630518 Iteration 2 RMS(Cart)= 0.00005418 RMS(Int)= 0.00630509 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630509 Iteration 1 RMS(Cart)= 0.00619670 RMS(Int)= 0.00421698 Iteration 2 RMS(Cart)= 0.00414156 RMS(Int)= 0.00466054 Iteration 3 RMS(Cart)= 0.00276830 RMS(Int)= 0.00536198 Iteration 4 RMS(Cart)= 0.00185055 RMS(Int)= 0.00595133 Iteration 5 RMS(Cart)= 0.00123714 RMS(Int)= 0.00638406 Iteration 6 RMS(Cart)= 0.00082709 RMS(Int)= 0.00668720 Iteration 7 RMS(Cart)= 0.00055298 RMS(Int)= 0.00689521 Iteration 8 RMS(Cart)= 0.00036972 RMS(Int)= 0.00703644 Iteration 9 RMS(Cart)= 0.00024719 RMS(Int)= 0.00713178 Iteration 10 RMS(Cart)= 0.00016528 RMS(Int)= 0.00719592 Iteration 11 RMS(Cart)= 0.00011051 RMS(Int)= 0.00723897 Iteration 12 RMS(Cart)= 0.00007389 RMS(Int)= 0.00726783 Iteration 13 RMS(Cart)= 0.00004940 RMS(Int)= 0.00728715 Iteration 14 RMS(Cart)= 0.00003303 RMS(Int)= 0.00730009 Iteration 15 RMS(Cart)= 0.00002209 RMS(Int)= 0.00730875 Iteration 16 RMS(Cart)= 0.00001477 RMS(Int)= 0.00731454 Iteration 17 RMS(Cart)= 0.00000987 RMS(Int)= 0.00731841 Iteration 18 RMS(Cart)= 0.00000660 RMS(Int)= 0.00732100 Iteration 19 RMS(Cart)= 0.00000441 RMS(Int)= 0.00732274 Iteration 20 RMS(Cart)= 0.00000295 RMS(Int)= 0.00732389 Iteration 21 RMS(Cart)= 0.00000197 RMS(Int)= 0.00732467 Iteration 22 RMS(Cart)= 0.00000132 RMS(Int)= 0.00732519 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00732553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152791 -0.100346 -0.061394 2 6 0 0.020920 -0.057083 1.462214 3 6 0 1.497363 -0.085254 1.972144 4 6 0 2.607870 0.131135 0.939366 5 1 0 3.585499 0.086332 1.425830 6 1 0 2.595021 -0.633526 0.160292 7 1 0 2.533840 1.105277 0.449338 8 1 0 -1.213041 -0.033493 -0.319120 9 1 0 0.358594 0.726552 -0.557019 10 1 0 0.227406 -1.032999 -0.488885 11 1 0 1.665196 -1.041697 2.479284 12 1 0 1.617383 0.677767 2.746533 13 6 0 -0.793003 -1.192632 2.092337 14 1 0 -1.849297 -1.128396 1.817307 15 1 0 -0.420115 -2.167359 1.761154 16 1 0 -0.729703 -1.167720 3.183574 17 1 0 -0.419710 0.883823 1.812600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534089 0.000000 3 C 2.618876 1.562276 0.000000 4 C 2.945564 2.645960 1.531888 0.000000 5 H 4.027592 3.567649 2.165229 1.092893 0.000000 6 H 2.807828 2.941647 2.188211 1.091709 1.760917 7 H 2.988705 2.948180 2.193305 1.092960 1.760049 8 H 1.093171 2.167110 3.549487 4.026195 5.107367 9 H 1.091292 2.192124 2.890068 2.766393 3.841158 10 H 1.094138 2.191309 2.927059 3.010268 4.024404 11 H 3.262861 2.169687 1.095509 2.153024 2.463692 12 H 3.409315 2.176735 1.093748 2.132070 2.442854 13 C 2.498303 1.532644 2.546862 3.827223 4.609909 14 H 2.732131 2.184380 3.508882 4.714185 5.582637 15 H 2.768697 2.176498 2.838379 3.889357 4.608309 16 H 3.464380 2.181749 2.756649 4.226450 4.825275 17 H 2.133468 1.096462 2.154004 3.239648 4.102108 6 7 8 9 10 6 H 0.000000 7 H 1.763726 0.000000 8 H 3.884741 3.990794 0.000000 9 H 2.714029 2.426496 1.761902 0.000000 10 H 2.487290 3.282092 1.761454 1.765749 0.000000 11 H 2.531581 3.079727 4.139056 3.748740 3.298082 12 H 3.060051 2.509933 4.232661 3.535589 3.914932 13 C 3.940064 4.364368 2.708350 3.468217 2.780184 14 H 4.768916 5.106126 2.483537 3.735377 3.104886 15 H 3.742519 4.599659 3.083773 3.788804 2.601679 16 H 4.525416 4.826310 3.713348 4.331823 3.797521 17 H 3.757802 3.260518 2.452564 2.499117 3.064277 11 12 13 14 15 11 H 0.000000 12 H 1.740765 0.000000 13 C 2.493040 3.120309 0.000000 14 H 3.577344 4.017905 1.093401 0.000000 15 H 2.476156 3.635535 1.094907 1.767812 0.000000 16 H 2.499489 3.017555 1.093356 1.766840 1.765901 17 H 2.915292 2.250431 2.128207 2.468353 3.051616 16 17 16 H 0.000000 17 H 2.486864 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0555093 3.4421975 2.6127688 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1465114596 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.58D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003391 -0.005412 -0.002125 Rot= 1.000000 0.000876 0.000318 -0.000344 Ang= 0.11 deg. 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. SCF Done: E(RB3LYP) = -197.826249314 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001707108 0.001022320 -0.000307473 2 6 -0.001245204 0.000709020 -0.000147386 3 6 -0.000320910 -0.000845698 -0.000481947 4 6 -0.000236849 -0.000562309 -0.000243063 5 1 0.000006328 -0.000006566 -0.000026171 6 1 0.000279849 0.000061120 -0.000325870 7 1 -0.000477160 0.000001169 0.000274735 8 1 0.000137773 0.000064953 0.000104781 9 1 0.000044392 0.000035690 -0.000565916 10 1 0.000178304 -0.000000180 0.000438508 11 1 0.001599624 -0.000136227 -0.001581923 12 1 -0.001753703 -0.000615819 0.001390938 13 6 0.000245017 0.000100665 0.002983580 14 1 0.000133863 0.000099323 0.000054949 15 1 0.000055994 0.000153641 -0.000017759 16 1 -0.000243441 -0.000344146 0.000280691 17 1 -0.000110987 0.000263044 -0.001830673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983580 RMS 0.000790545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003294623 RMS 0.000788707 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 4 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00256 0.00320 0.01118 0.03587 Eigenvalues --- 0.04210 0.04591 0.04980 0.05202 0.05278 Eigenvalues --- 0.05445 0.05476 0.05526 0.05566 0.08883 Eigenvalues --- 0.11247 0.12192 0.14540 0.15171 0.15993 Eigenvalues --- 0.16020 0.16035 0.16086 0.16308 0.17005 Eigenvalues --- 0.17071 0.18157 0.24009 0.27140 0.28769 Eigenvalues --- 0.29848 0.30570 0.34374 0.34701 0.34758 Eigenvalues --- 0.34808 0.34812 0.34814 0.34865 0.34882 Eigenvalues --- 0.35063 0.35202 0.35551 0.359311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.09327454D-04 EMin= 2.34278365D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02812506 RMS(Int)= 0.00047004 Iteration 2 RMS(Cart)= 0.00057058 RMS(Int)= 0.00011057 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011057 Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000291 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000323 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89901 0.00006 0.00000 -0.00105 -0.00105 2.89795 R2 2.06579 -0.00015 0.00000 -0.00023 -0.00023 2.06557 R3 2.06224 0.00030 0.00000 -0.00048 -0.00048 2.06176 R4 2.06762 -0.00011 0.00000 0.00089 0.00089 2.06851 R5 2.95227 -0.00114 0.00000 -0.00334 -0.00334 2.94894 R6 2.89628 0.00125 0.00000 -0.00110 -0.00110 2.89518 R7 2.07201 -0.00031 0.00000 0.00140 0.00140 2.07341 R8 2.89485 -0.00017 0.00000 0.00001 0.00001 2.89486 R9 2.07021 -0.00037 0.00000 0.00145 0.00145 2.07166 R10 2.06688 0.00036 0.00000 -0.00064 -0.00064 2.06625 R11 2.06527 -0.00001 0.00000 0.00020 0.00020 2.06547 R12 2.06303 0.00019 0.00000 -0.00054 -0.00054 2.06249 R13 2.06540 -0.00009 0.00000 0.00055 0.00055 2.06594 R14 2.06623 -0.00014 0.00000 -0.00025 -0.00025 2.06597 R15 2.06907 -0.00011 0.00000 0.00017 0.00017 2.06924 R16 2.06614 0.00026 0.00000 -0.00024 -0.00024 2.06591 A1 1.92011 -0.00009 0.00000 0.00078 0.00078 1.92088 A2 1.95695 0.00083 0.00000 -0.00010 -0.00010 1.95685 A3 1.95275 -0.00079 0.00000 -0.00087 -0.00087 1.95188 A4 1.87662 -0.00023 0.00000 -0.00002 -0.00002 1.87660 A5 1.87238 0.00034 0.00000 0.00069 0.00069 1.87307 A6 1.88138 -0.00006 0.00000 -0.00043 -0.00043 1.88094 A7 2.01604 -0.00209 0.00000 -0.00976 -0.01009 2.00594 A8 1.90424 0.00329 0.00000 0.03384 0.03394 1.93818 A9 1.87137 -0.00064 0.00000 -0.02547 -0.02559 1.84579 A10 1.93299 -0.00136 0.00000 0.00013 0.00008 1.93306 A11 1.86602 0.00144 0.00000 -0.00058 -0.00084 1.86519 A12 1.86607 -0.00061 0.00000 0.00043 0.00068 1.86674 A13 2.05160 -0.00108 0.00000 -0.00016 -0.00041 2.05119 A14 1.88770 0.00157 0.00000 0.00074 0.00046 1.88817 A15 1.89887 -0.00104 0.00000 0.00045 0.00017 1.89904 A16 1.90114 -0.00092 0.00000 -0.03130 -0.03128 1.86986 A17 1.87469 0.00165 0.00000 0.03121 0.03124 1.90594 A18 1.83847 -0.00012 0.00000 -0.00091 -0.00061 1.83786 A19 1.92047 0.00009 0.00000 0.00115 0.00115 1.92162 A20 1.95373 0.00071 0.00000 -0.00170 -0.00170 1.95203 A21 1.95959 -0.00092 0.00000 0.00095 0.00095 1.96054 A22 1.87492 -0.00023 0.00000 0.00045 0.00045 1.87537 A23 1.87203 0.00031 0.00000 -0.00002 -0.00002 1.87200 A24 1.87919 0.00005 0.00000 -0.00081 -0.00081 1.87838 A25 1.94560 -0.00020 0.00000 0.00077 0.00077 1.94638 A26 1.93303 -0.00026 0.00000 -0.00071 -0.00071 1.93232 A27 1.94197 0.00069 0.00000 -0.00029 -0.00029 1.94168 A28 1.88097 0.00015 0.00000 0.00053 0.00053 1.88150 A29 1.88141 -0.00022 0.00000 -0.00057 -0.00057 1.88084 A30 1.87807 -0.00017 0.00000 0.00028 0.00028 1.87835 D1 -3.09959 -0.00036 0.00000 0.00390 0.00380 -3.09579 D2 0.99312 0.00033 0.00000 -0.01700 -0.01710 0.97601 D3 -1.02193 -0.00028 0.00000 -0.02117 -0.02098 -1.04291 D4 -1.01212 -0.00017 0.00000 0.00433 0.00424 -1.00788 D5 3.08059 0.00052 0.00000 -0.01657 -0.01667 3.06392 D6 1.06554 -0.00010 0.00000 -0.02074 -0.02055 1.04500 D7 1.10416 -0.00022 0.00000 0.00308 0.00298 1.10714 D8 -1.08632 0.00047 0.00000 -0.01782 -0.01792 -1.10424 D9 -3.10136 -0.00014 0.00000 -0.02200 -0.02180 -3.12316 D10 0.20944 -0.00052 0.00000 0.00000 0.00001 0.20944 D11 -1.95104 0.00019 0.00000 0.04178 0.04182 -1.90921 D12 2.34365 0.00004 0.00000 0.04223 0.04222 2.38586 D13 2.38507 0.00116 0.00000 0.03845 0.03837 2.42344 D14 0.22460 0.00187 0.00000 0.08023 0.08018 0.30478 D15 -1.76390 0.00173 0.00000 0.08068 0.08058 -1.68333 D16 -1.87117 0.00054 0.00000 0.03870 0.03874 -1.83244 D17 2.25154 0.00125 0.00000 0.08048 0.08055 2.33209 D18 0.26304 0.00110 0.00000 0.08093 0.08094 0.34398 D19 -0.99693 -0.00056 0.00000 0.00674 0.00678 -0.99015 D20 1.09728 -0.00068 0.00000 0.00745 0.00749 1.10477 D21 -3.09775 -0.00062 0.00000 0.00714 0.00718 -3.09058 D22 3.04845 0.00068 0.00000 -0.00622 -0.00633 3.04211 D23 -1.14053 0.00056 0.00000 -0.00551 -0.00562 -1.14615 D24 0.94762 0.00062 0.00000 -0.00582 -0.00593 0.94168 D25 1.02153 0.00003 0.00000 -0.00584 -0.00576 1.01577 D26 3.11574 -0.00009 0.00000 -0.00513 -0.00505 3.11069 D27 -1.07930 -0.00003 0.00000 -0.00544 -0.00536 -1.08466 D28 -3.14045 -0.00058 0.00000 0.01770 0.01770 -3.12275 D29 -1.05696 -0.00035 0.00000 0.01793 0.01793 -1.03902 D30 1.05909 -0.00043 0.00000 0.01633 0.01633 1.07542 D31 -0.98677 -0.00004 0.00000 -0.00805 -0.00788 -0.99465 D32 1.09673 0.00019 0.00000 -0.00782 -0.00765 1.08908 D33 -3.07040 0.00011 0.00000 -0.00942 -0.00925 -3.07966 D34 0.99618 0.00021 0.00000 -0.00855 -0.00872 0.98745 D35 3.07967 0.00045 0.00000 -0.00832 -0.00849 3.07118 D36 -1.08746 0.00036 0.00000 -0.00992 -0.01009 -1.09755 Item Value Threshold Converged? Maximum Force 0.003069 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.098358 0.001800 NO RMS Displacement 0.028156 0.001200 NO Predicted change in Energy=-3.685065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138166 -0.103762 -0.069986 2 6 0 0.017898 -0.072326 1.455259 3 6 0 1.492254 -0.092203 1.966210 4 6 0 2.601627 0.143189 0.936366 5 1 0 3.580617 0.084974 1.418899 6 1 0 2.583398 -0.604752 0.141723 7 1 0 2.529823 1.127524 0.466130 8 1 0 -1.195427 -0.040275 -0.340043 9 1 0 0.374753 0.729469 -0.552692 10 1 0 0.252927 -1.031188 -0.500216 11 1 0 1.681421 -1.068671 2.427235 12 1 0 1.594163 0.634296 2.776989 13 6 0 -0.800530 -1.186702 2.115232 14 1 0 -1.857521 -1.122766 1.843361 15 1 0 -0.434298 -2.171239 1.806074 16 1 0 -0.732800 -1.135684 3.205169 17 1 0 -0.418708 0.880496 1.779846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533531 0.000000 3 C 2.608543 1.560510 0.000000 4 C 2.929197 2.644116 1.531893 0.000000 5 H 4.010205 3.566375 2.166149 1.092999 0.000000 6 H 2.775378 2.930979 2.186790 1.091423 1.761064 7 H 2.986913 2.954282 2.194202 1.093249 1.760354 8 H 1.093051 2.167093 3.541910 4.010050 5.091184 9 H 1.091038 2.191367 2.875555 2.742259 3.818390 10 H 1.094610 2.190556 2.915627 2.993213 4.000293 11 H 3.236984 2.169043 1.096275 2.130276 2.440202 12 H 3.413351 2.175063 1.093412 2.155009 2.468231 13 C 2.527185 1.532064 2.544994 3.838360 4.614812 14 H 2.766849 2.184318 3.506871 4.723271 5.586783 15 H 2.807447 2.175543 2.838949 3.915330 4.621681 16 H 3.484982 2.180932 2.752224 4.231003 4.825592 17 H 2.114083 1.097203 2.152360 3.221414 4.093622 6 7 8 9 10 6 H 0.000000 7 H 1.763205 0.000000 8 H 3.851006 3.986371 0.000000 9 H 2.672166 2.416769 1.761588 0.000000 10 H 2.454594 3.283005 1.762183 1.765647 0.000000 11 H 2.500469 3.064146 4.122097 3.717614 3.257602 12 H 3.075460 2.541418 4.237068 3.547224 3.913161 13 C 3.960349 4.377948 2.738359 3.488670 2.823919 14 H 4.783897 5.119508 2.525354 3.762299 3.155112 15 H 3.785555 4.632850 3.118676 3.825238 2.662887 16 H 4.545741 4.823812 3.739315 4.339008 3.835682 17 H 3.728545 3.237392 2.438246 2.468425 3.050297 11 12 13 14 15 11 H 0.000000 12 H 1.740700 0.000000 13 C 2.504268 3.080343 0.000000 14 H 3.587192 3.984100 1.093266 0.000000 15 H 2.465312 3.595602 1.094997 1.768121 0.000000 16 H 2.537348 2.954814 1.093231 1.766263 1.766054 17 H 2.937500 2.259770 2.128751 2.467241 3.051888 16 17 16 H 0.000000 17 H 2.489012 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0396025 3.4516496 2.6056202 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1436767089 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.58D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001557 -0.008262 -0.001818 Rot= 0.999999 0.001134 0.000119 -0.000471 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.826594792 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129000 -0.003482144 -0.000142511 2 6 -0.000081447 0.006556113 0.000131775 3 6 0.000398887 -0.006415439 -0.000723101 4 6 -0.000250933 0.003234166 0.000428043 5 1 -0.000123257 0.000038937 0.000024026 6 1 0.000080459 -0.000070706 -0.000004458 7 1 -0.000064354 0.000016261 0.000063529 8 1 -0.000065808 -0.000052842 0.000001661 9 1 0.000103541 0.000063128 0.000029118 10 1 -0.000175120 0.000095597 -0.000038766 11 1 -0.000221650 0.000100279 -0.000085394 12 1 -0.000102596 0.000191698 0.000117943 13 6 0.000286882 -0.000157011 0.000009896 14 1 -0.000000998 0.000072554 -0.000067064 15 1 -0.000100922 0.000034297 0.000048453 16 1 0.000069996 -0.000063915 0.000119857 17 1 0.000118320 -0.000160972 0.000086993 ------------------------------------------------------------------- Cartesian Forces: Max 0.006556113 RMS 0.001456190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002838115 RMS 0.000552668 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 4 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-04 DEPred=-3.69D-04 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.0735D+00 6.0252D-01 Trust test= 9.38D-01 RLast= 2.01D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00255 0.00322 0.01221 0.03530 Eigenvalues --- 0.04238 0.04677 0.04940 0.05207 0.05281 Eigenvalues --- 0.05445 0.05477 0.05523 0.05559 0.08879 Eigenvalues --- 0.11137 0.12187 0.14573 0.15202 0.16006 Eigenvalues --- 0.16014 0.16045 0.16124 0.16355 0.16841 Eigenvalues --- 0.17019 0.18388 0.23924 0.27112 0.28670 Eigenvalues --- 0.29886 0.30447 0.34368 0.34701 0.34744 Eigenvalues --- 0.34806 0.34813 0.34814 0.34859 0.34881 Eigenvalues --- 0.35064 0.35208 0.35485 0.358601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.36835343D-06 EMin= 2.35551129D-03 Quartic linear search produced a step of -0.02657. Iteration 1 RMS(Cart)= 0.00548915 RMS(Int)= 0.00002205 Iteration 2 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89795 0.00022 0.00003 0.00070 0.00073 2.89868 R2 2.06557 0.00006 0.00001 0.00014 0.00015 2.06572 R3 2.06176 0.00008 0.00001 0.00017 0.00018 2.06195 R4 2.06851 -0.00013 -0.00002 -0.00044 -0.00046 2.06805 R5 2.94894 -0.00029 0.00009 -0.00064 -0.00055 2.94838 R6 2.89518 -0.00001 0.00003 0.00005 0.00007 2.89526 R7 2.07341 -0.00016 -0.00004 -0.00056 -0.00059 2.07282 R8 2.89486 -0.00011 -0.00000 -0.00014 -0.00014 2.89472 R9 2.07166 -0.00016 -0.00004 -0.00051 -0.00055 2.07111 R10 2.06625 0.00021 0.00002 0.00052 0.00054 2.06679 R11 2.06547 -0.00010 -0.00001 -0.00034 -0.00035 2.06512 R12 2.06249 0.00005 0.00001 0.00012 0.00014 2.06263 R13 2.06594 -0.00001 -0.00001 -0.00011 -0.00012 2.06582 R14 2.06597 0.00002 0.00001 0.00011 0.00012 2.06609 R15 2.06924 -0.00008 -0.00000 -0.00031 -0.00031 2.06893 R16 2.06591 0.00012 0.00001 0.00030 0.00031 2.06621 A1 1.92088 -0.00004 -0.00002 -0.00055 -0.00057 1.92031 A2 1.95685 -0.00012 0.00000 -0.00066 -0.00066 1.95620 A3 1.95188 0.00018 0.00002 0.00082 0.00085 1.95273 A4 1.87660 0.00008 0.00000 0.00058 0.00058 1.87718 A5 1.87307 -0.00010 -0.00002 -0.00074 -0.00075 1.87232 A6 1.88094 -0.00000 0.00001 0.00055 0.00056 1.88150 A7 2.00594 0.00047 0.00027 0.00030 0.00058 2.00653 A8 1.93818 -0.00114 -0.00090 0.00108 0.00017 1.93835 A9 1.84579 0.00093 0.00068 0.00085 0.00153 1.84732 A10 1.93306 -0.00016 -0.00000 -0.00161 -0.00161 1.93145 A11 1.86519 -0.00002 0.00002 -0.00060 -0.00057 1.86462 A12 1.86674 0.00001 -0.00002 0.00001 -0.00001 1.86673 A13 2.05119 -0.00010 0.00001 -0.00078 -0.00076 2.05043 A14 1.88817 -0.00010 -0.00001 -0.00041 -0.00042 1.88775 A15 1.89904 -0.00002 -0.00000 -0.00157 -0.00157 1.89748 A16 1.86986 0.00126 0.00083 0.00092 0.00175 1.87161 A17 1.90594 -0.00100 -0.00083 0.00106 0.00023 1.90617 A18 1.83786 0.00001 0.00002 0.00102 0.00103 1.83889 A19 1.92162 -0.00010 -0.00003 -0.00092 -0.00095 1.92067 A20 1.95203 0.00010 0.00005 0.00062 0.00066 1.95269 A21 1.96054 -0.00012 -0.00003 -0.00087 -0.00089 1.95965 A22 1.87537 0.00000 -0.00001 0.00019 0.00018 1.87556 A23 1.87200 0.00007 0.00000 -0.00001 -0.00001 1.87200 A24 1.87838 0.00005 0.00002 0.00103 0.00105 1.87943 A25 1.94638 -0.00016 -0.00002 -0.00095 -0.00097 1.94541 A26 1.93232 0.00013 0.00002 0.00046 0.00048 1.93281 A27 1.94168 0.00004 0.00001 0.00016 0.00016 1.94184 A28 1.88150 -0.00000 -0.00001 -0.00007 -0.00008 1.88142 A29 1.88084 0.00007 0.00002 0.00062 0.00064 1.88147 A30 1.87835 -0.00008 -0.00001 -0.00021 -0.00021 1.87813 D1 -3.09579 -0.00055 -0.00010 0.00729 0.00719 -3.08860 D2 0.97601 0.00027 0.00045 0.00832 0.00878 0.98479 D3 -1.04291 0.00031 0.00056 0.00729 0.00784 -1.03507 D4 -1.00788 -0.00055 -0.00011 0.00722 0.00711 -1.00077 D5 3.06392 0.00027 0.00044 0.00826 0.00870 3.07262 D6 1.04500 0.00031 0.00055 0.00722 0.00776 1.05276 D7 1.10714 -0.00051 -0.00008 0.00805 0.00797 1.11511 D8 -1.10424 0.00031 0.00048 0.00908 0.00956 -1.09468 D9 -3.12316 0.00034 0.00058 0.00805 0.00862 -3.11454 D10 0.20944 0.00284 -0.00000 0.00000 -0.00000 0.20944 D11 -1.90921 0.00132 -0.00111 -0.00034 -0.00145 -1.91066 D12 2.38586 0.00137 -0.00112 -0.00052 -0.00164 2.38422 D13 2.42344 0.00152 -0.00102 0.00034 -0.00068 2.42276 D14 0.30478 -0.00000 -0.00213 -0.00000 -0.00213 0.30265 D15 -1.68333 0.00004 -0.00214 -0.00018 -0.00232 -1.68565 D16 -1.83244 0.00143 -0.00103 -0.00083 -0.00186 -1.83430 D17 2.33209 -0.00009 -0.00214 -0.00117 -0.00331 2.32878 D18 0.34398 -0.00004 -0.00215 -0.00135 -0.00350 0.34048 D19 -0.99015 -0.00032 -0.00018 -0.00851 -0.00869 -0.99884 D20 1.10477 -0.00035 -0.00020 -0.00892 -0.00912 1.09566 D21 -3.09058 -0.00033 -0.00019 -0.00877 -0.00896 -3.09953 D22 3.04211 0.00009 0.00017 -0.00849 -0.00832 3.03380 D23 -1.14615 0.00007 0.00015 -0.00889 -0.00874 -1.15489 D24 0.94168 0.00008 0.00016 -0.00874 -0.00858 0.93310 D25 1.01577 0.00020 0.00015 -0.00694 -0.00679 1.00898 D26 3.11069 0.00017 0.00013 -0.00734 -0.00721 3.10348 D27 -1.08466 0.00019 0.00014 -0.00719 -0.00705 -1.09171 D28 -3.12275 -0.00065 -0.00047 -0.00881 -0.00928 -3.13204 D29 -1.03902 -0.00064 -0.00048 -0.00878 -0.00926 -1.04828 D30 1.07542 -0.00059 -0.00043 -0.00762 -0.00805 1.06737 D31 -0.99465 0.00017 0.00021 -0.00916 -0.00895 -1.00360 D32 1.08908 0.00017 0.00020 -0.00912 -0.00893 1.08016 D33 -3.07966 0.00023 0.00025 -0.00796 -0.00772 -3.08738 D34 0.98745 0.00034 0.00023 -0.00698 -0.00674 0.98072 D35 3.07118 0.00034 0.00023 -0.00694 -0.00671 3.06447 D36 -1.09755 0.00040 0.00027 -0.00578 -0.00551 -1.10306 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.016674 0.001800 NO RMS Displacement 0.005489 0.001200 NO Predicted change in Energy=-4.962386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137899 -0.103508 -0.070917 2 6 0 0.017999 -0.072032 1.454731 3 6 0 1.491704 -0.092245 1.966652 4 6 0 2.601027 0.142901 0.936804 5 1 0 3.579042 0.093798 1.421901 6 1 0 2.589052 -0.610254 0.146881 7 1 0 2.523805 1.124177 0.461211 8 1 0 -1.194810 -0.032362 -0.340748 9 1 0 0.381520 0.725877 -0.553516 10 1 0 0.245397 -1.033973 -0.500982 11 1 0 1.679356 -1.068056 2.428991 12 1 0 1.591989 0.636080 2.776381 13 6 0 -0.798969 -1.187510 2.114744 14 1 0 -1.857356 -1.118921 1.849261 15 1 0 -0.437788 -2.171561 1.798753 16 1 0 -0.724111 -1.141994 3.204622 17 1 0 -0.418525 0.879965 1.780785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533915 0.000000 3 C 2.609103 1.560218 0.000000 4 C 2.928811 2.643195 1.531821 0.000000 5 H 4.010372 3.565054 2.165258 1.092815 0.000000 6 H 2.782174 2.934360 2.187252 1.091496 1.761091 7 H 2.979101 2.949079 2.193460 1.093186 1.760151 8 H 1.093129 2.167077 3.541898 4.008894 5.090433 9 H 1.091136 2.191315 2.872817 2.736261 3.811292 10 H 1.094366 2.191313 2.920505 3.000209 4.010303 11 H 3.237639 2.168261 1.095983 2.131318 2.443961 12 H 3.412712 2.173851 1.093699 2.155325 2.465171 13 C 2.527684 1.532104 2.543367 3.836340 4.613974 14 H 2.770321 2.183709 3.504860 4.722493 5.586389 15 H 2.804005 2.175802 2.841599 3.915876 4.626964 16 H 3.485864 2.181207 2.746703 4.224984 4.818963 17 H 2.115365 1.096888 2.151445 3.220755 4.089914 6 7 8 9 10 6 H 0.000000 7 H 1.763891 0.000000 8 H 3.858673 3.976031 0.000000 9 H 2.673762 2.403685 1.762104 0.000000 10 H 2.468195 3.282465 1.761561 1.765888 0.000000 11 H 2.499031 3.064497 4.123706 3.714556 3.262230 12 H 3.075996 2.542938 4.234331 3.544223 3.917077 13 C 3.960353 4.372516 2.742352 3.489156 2.820690 14 H 4.788255 5.113975 2.532926 3.766853 3.154746 15 H 3.785251 4.628385 3.118769 3.820940 2.655114 16 H 4.539777 4.817758 3.744661 4.339926 3.831855 17 H 3.733084 3.233918 2.436362 2.472403 3.051297 11 12 13 14 15 11 H 0.000000 12 H 1.741377 0.000000 13 C 2.501023 3.078948 0.000000 14 H 3.584272 3.979643 1.093329 0.000000 15 H 2.469255 3.599806 1.094833 1.767986 0.000000 16 H 2.526603 2.951145 1.093394 1.766856 1.765915 17 H 2.935313 2.256736 2.128548 2.463832 3.051640 16 17 16 H 0.000000 17 H 2.491789 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0336520 3.4547115 2.6069447 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1596431729 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.58D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000334 -0.000063 -0.000305 Rot= 1.000000 -0.000041 0.000045 -0.000052 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.826598781 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076831 -0.003158726 0.000138929 2 6 0.000038153 0.006009592 0.000144707 3 6 0.000304913 -0.006005760 -0.000859563 4 6 -0.000224189 0.003185092 0.000665574 5 1 0.000046923 0.000001860 -0.000010165 6 1 -0.000001684 0.000003502 -0.000010079 7 1 -0.000001962 -0.000001157 0.000005691 8 1 -0.000026341 -0.000015278 -0.000019421 9 1 -0.000030797 -0.000009931 -0.000006122 10 1 0.000017457 -0.000005153 -0.000001568 11 1 -0.000019930 0.000023932 -0.000026213 12 1 0.000021460 0.000009719 0.000022386 13 6 -0.000016757 0.000019057 -0.000035614 14 1 -0.000012932 -0.000030031 0.000003589 15 1 -0.000007012 -0.000026255 0.000013907 16 1 -0.000014813 0.000000590 0.000003718 17 1 0.000004341 -0.000001054 -0.000029757 ------------------------------------------------------------------- Cartesian Forces: Max 0.006009592 RMS 0.001355398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002790643 RMS 0.000536209 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 4 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.99D-06 DEPred=-4.96D-06 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.0735D+00 1.2917D-01 Trust test= 8.04D-01 RLast= 4.31D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00238 0.00272 0.00355 0.01228 0.03570 Eigenvalues --- 0.04234 0.04661 0.04956 0.05207 0.05300 Eigenvalues --- 0.05450 0.05489 0.05527 0.05554 0.08777 Eigenvalues --- 0.11241 0.12272 0.14576 0.15254 0.15971 Eigenvalues --- 0.16016 0.16035 0.16196 0.16292 0.16853 Eigenvalues --- 0.17021 0.18161 0.23930 0.27222 0.28483 Eigenvalues --- 0.29927 0.30846 0.34278 0.34529 0.34714 Eigenvalues --- 0.34785 0.34812 0.34835 0.34855 0.34881 Eigenvalues --- 0.35061 0.35204 0.35530 0.357581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.53150084D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78610 0.21390 Iteration 1 RMS(Cart)= 0.00138521 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89868 -0.00003 -0.00016 0.00004 -0.00011 2.89856 R2 2.06572 0.00003 -0.00003 0.00011 0.00008 2.06579 R3 2.06195 -0.00002 -0.00004 0.00001 -0.00002 2.06192 R4 2.06805 0.00001 0.00010 -0.00006 0.00004 2.06809 R5 2.94838 0.00008 0.00012 0.00011 0.00023 2.94862 R6 2.89526 0.00005 -0.00002 0.00013 0.00011 2.89537 R7 2.07282 -0.00001 0.00013 -0.00016 -0.00003 2.07279 R8 2.89472 -0.00008 0.00003 -0.00032 -0.00029 2.89443 R9 2.07111 -0.00004 0.00012 -0.00022 -0.00011 2.07100 R10 2.06679 0.00003 -0.00012 0.00019 0.00007 2.06686 R11 2.06512 0.00004 0.00007 0.00002 0.00009 2.06522 R12 2.06263 0.00000 -0.00003 0.00004 0.00001 2.06264 R13 2.06582 -0.00000 0.00003 -0.00001 0.00002 2.06584 R14 2.06609 0.00001 -0.00003 0.00005 0.00002 2.06612 R15 2.06893 0.00002 0.00007 -0.00001 0.00006 2.06899 R16 2.06621 0.00000 -0.00007 0.00008 0.00002 2.06623 A1 1.92031 0.00002 0.00012 -0.00000 0.00012 1.92043 A2 1.95620 0.00003 0.00014 0.00004 0.00019 1.95638 A3 1.95273 -0.00002 -0.00018 0.00011 -0.00007 1.95266 A4 1.87718 -0.00002 -0.00012 0.00005 -0.00008 1.87711 A5 1.87232 -0.00000 0.00016 -0.00026 -0.00010 1.87222 A6 1.88150 -0.00001 -0.00012 0.00004 -0.00008 1.88142 A7 2.00653 0.00040 -0.00012 0.00022 0.00009 2.00662 A8 1.93835 -0.00125 -0.00004 -0.00018 -0.00022 1.93813 A9 1.84732 0.00088 -0.00033 0.00022 -0.00011 1.84721 A10 1.93145 0.00005 0.00034 -0.00032 0.00002 1.93148 A11 1.86462 0.00001 0.00012 0.00001 0.00013 1.86475 A12 1.86673 -0.00002 0.00000 0.00009 0.00009 1.86682 A13 2.05043 0.00005 0.00016 -0.00009 0.00007 2.05050 A14 1.88775 -0.00006 0.00009 -0.00040 -0.00031 1.88744 A15 1.89748 0.00005 0.00034 -0.00011 0.00022 1.89770 A16 1.87161 0.00110 -0.00037 0.00038 0.00001 1.87161 A17 1.90617 -0.00111 -0.00005 0.00006 0.00001 1.90617 A18 1.83889 -0.00000 -0.00022 0.00020 -0.00002 1.83887 A19 1.92067 0.00004 0.00020 0.00005 0.00026 1.92093 A20 1.95269 0.00000 -0.00014 0.00023 0.00009 1.95278 A21 1.95965 -0.00002 0.00019 -0.00033 -0.00014 1.95951 A22 1.87556 -0.00002 -0.00004 -0.00002 -0.00006 1.87550 A23 1.87200 -0.00001 0.00000 -0.00005 -0.00005 1.87195 A24 1.87943 -0.00000 -0.00023 0.00012 -0.00011 1.87932 A25 1.94541 0.00003 0.00021 -0.00004 0.00017 1.94558 A26 1.93281 0.00003 -0.00010 0.00030 0.00020 1.93301 A27 1.94184 0.00000 -0.00003 0.00010 0.00007 1.94191 A28 1.88142 -0.00003 0.00002 -0.00020 -0.00018 1.88124 A29 1.88147 -0.00002 -0.00014 -0.00002 -0.00015 1.88132 A30 1.87813 -0.00001 0.00005 -0.00017 -0.00013 1.87800 D1 -3.08860 -0.00052 -0.00154 -0.00184 -0.00338 -3.09198 D2 0.98479 0.00016 -0.00188 -0.00142 -0.00330 0.98149 D3 -1.03507 0.00031 -0.00168 -0.00156 -0.00324 -1.03831 D4 -1.00077 -0.00051 -0.00152 -0.00175 -0.00327 -1.00405 D5 3.07262 0.00017 -0.00186 -0.00133 -0.00320 3.06943 D6 1.05276 0.00032 -0.00166 -0.00147 -0.00313 1.04962 D7 1.11511 -0.00051 -0.00170 -0.00159 -0.00329 1.11182 D8 -1.09468 0.00017 -0.00205 -0.00117 -0.00321 -1.09789 D9 -3.11454 0.00032 -0.00184 -0.00131 -0.00315 -3.11769 D10 0.20944 0.00279 0.00000 0.00000 0.00000 0.20944 D11 -1.91066 0.00134 0.00031 -0.00012 0.00019 -1.91047 D12 2.38422 0.00135 0.00035 -0.00009 0.00026 2.38449 D13 2.42276 0.00145 0.00015 -0.00035 -0.00020 2.42255 D14 0.30265 0.00000 0.00046 -0.00047 -0.00001 0.30264 D15 -1.68565 0.00001 0.00050 -0.00044 0.00006 -1.68559 D16 -1.83430 0.00145 0.00040 -0.00040 -0.00000 -1.83431 D17 2.32878 0.00001 0.00071 -0.00052 0.00018 2.32896 D18 0.34048 0.00002 0.00075 -0.00049 0.00026 0.34074 D19 -0.99884 -0.00027 0.00186 0.00024 0.00210 -0.99674 D20 1.09566 -0.00026 0.00195 0.00016 0.00211 1.09777 D21 -3.09953 -0.00026 0.00192 0.00021 0.00213 -3.09740 D22 3.03380 0.00016 0.00178 0.00035 0.00213 3.03592 D23 -1.15489 0.00016 0.00187 0.00027 0.00214 -1.15275 D24 0.93310 0.00016 0.00184 0.00032 0.00216 0.93526 D25 1.00898 0.00013 0.00145 0.00045 0.00191 1.01089 D26 3.10348 0.00013 0.00154 0.00038 0.00192 3.10540 D27 -1.09171 0.00013 0.00151 0.00043 0.00194 -1.08977 D28 -3.13204 -0.00057 0.00199 -0.00177 0.00022 -3.13182 D29 -1.04828 -0.00056 0.00198 -0.00161 0.00038 -1.04791 D30 1.06737 -0.00057 0.00172 -0.00152 0.00020 1.06757 D31 -1.00360 0.00028 0.00191 -0.00205 -0.00013 -1.00373 D32 1.08016 0.00029 0.00191 -0.00189 0.00002 1.08018 D33 -3.08738 0.00027 0.00165 -0.00180 -0.00015 -3.08753 D34 0.98072 0.00029 0.00144 -0.00159 -0.00015 0.98056 D35 3.06447 0.00030 0.00144 -0.00143 0.00000 3.06447 D36 -1.10306 0.00029 0.00118 -0.00135 -0.00017 -1.10323 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005445 0.001800 NO RMS Displacement 0.001385 0.001200 NO Predicted change in Energy=-3.256099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138115 -0.103149 -0.070746 2 6 0 0.018108 -0.071737 1.454809 3 6 0 1.491983 -0.092380 1.966594 4 6 0 2.601219 0.142425 0.936802 5 1 0 3.579421 0.092850 1.421587 6 1 0 2.588824 -0.610458 0.146618 7 1 0 2.524261 1.123850 0.461451 8 1 0 -1.195323 -0.035157 -0.340393 9 1 0 0.378638 0.727863 -0.553379 10 1 0 0.247863 -1.032360 -0.501180 11 1 0 1.679141 -1.068366 2.428633 12 1 0 1.592747 0.635683 2.776552 13 6 0 -0.799091 -1.187201 2.114698 14 1 0 -1.857187 -1.119724 1.847719 15 1 0 -0.436919 -2.171423 1.800272 16 1 0 -0.725913 -1.140665 3.204656 17 1 0 -0.418224 0.880330 1.780862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533854 0.000000 3 C 2.609232 1.560340 0.000000 4 C 2.929062 2.643229 1.531669 0.000000 5 H 4.010679 3.565269 2.165349 1.092865 0.000000 6 H 2.782230 2.934308 2.187185 1.091502 1.761100 7 H 2.979430 2.949067 2.193232 1.093195 1.760166 8 H 1.093171 2.167141 3.542186 4.009550 5.091084 9 H 1.091123 2.191383 2.874474 2.739204 3.814281 10 H 1.094388 2.191227 2.919128 2.997699 4.007794 11 H 3.237431 2.168095 1.095927 2.131151 2.444101 12 H 3.413043 2.174153 1.093737 2.155226 2.465252 13 C 2.527494 1.532164 2.543539 3.836334 4.614141 14 H 2.769322 2.183892 3.505212 4.722306 5.586468 15 H 2.804952 2.176023 2.840906 3.915324 4.626156 16 H 3.485715 2.181316 2.747866 4.226026 4.820456 17 H 2.115217 1.096872 2.151639 3.220866 4.090277 6 7 8 9 10 6 H 0.000000 7 H 1.763834 0.000000 8 H 3.858487 3.977633 0.000000 9 H 2.676942 2.406321 1.762078 0.000000 10 H 2.465307 3.279922 1.761548 1.765846 0.000000 11 H 2.498959 3.064285 4.122811 3.716200 3.260930 12 H 3.075970 2.542777 4.235411 3.545560 3.915943 13 C 3.960296 4.372511 2.740744 3.489004 2.821863 14 H 4.787495 5.113947 2.530253 3.765337 3.155344 15 H 3.785010 4.628159 3.117893 3.822391 2.657645 16 H 4.540947 4.818385 3.742976 4.339846 3.833170 17 H 3.733033 3.233940 2.437565 2.471217 3.051191 11 12 13 14 15 11 H 0.000000 12 H 1.741348 0.000000 13 C 2.500862 3.079261 0.000000 14 H 3.584092 3.980732 1.093342 0.000000 15 H 2.467647 3.598960 1.094864 1.767904 0.000000 16 H 2.528186 2.952096 1.093403 1.766776 1.765864 17 H 2.935295 2.257267 2.128659 2.464812 3.051872 16 17 16 H 0.000000 17 H 2.491241 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0338044 3.4544248 2.6068453 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1570704081 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.58D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000027 0.000309 0.000096 Rot= 1.000000 -0.000018 -0.000019 0.000059 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.826599092 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061745 -0.003205229 0.000076743 2 6 0.000024492 0.005994465 0.000157971 3 6 0.000217734 -0.006010370 -0.000810989 4 6 -0.000172612 0.003222039 0.000591259 5 1 0.000009433 0.000000193 -0.000008630 6 1 -0.000001704 0.000001444 -0.000002160 7 1 0.000005060 -0.000000872 -0.000000206 8 1 -0.000001781 0.000000810 0.000000741 9 1 0.000002673 -0.000000106 0.000000811 10 1 -0.000004427 0.000003268 -0.000002401 11 1 -0.000004946 -0.000002354 0.000000339 12 1 -0.000002915 0.000001658 -0.000001067 13 6 -0.000006923 -0.000001550 -0.000000276 14 1 -0.000001094 -0.000000806 0.000001338 15 1 -0.000000705 0.000000124 -0.000000442 16 1 0.000003689 0.000000040 0.000002025 17 1 -0.000004228 -0.000002753 -0.000005054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006010370 RMS 0.001356418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002784272 RMS 0.000534519 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 4 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.11D-07 DEPred=-3.26D-07 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.16D-02 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00248 0.00298 0.00354 0.01227 0.03559 Eigenvalues --- 0.04233 0.04660 0.04951 0.05206 0.05278 Eigenvalues --- 0.05444 0.05486 0.05526 0.05542 0.08695 Eigenvalues --- 0.11163 0.12090 0.14591 0.15393 0.15916 Eigenvalues --- 0.16012 0.16043 0.16121 0.16330 0.16854 Eigenvalues --- 0.16951 0.18180 0.23902 0.27019 0.28302 Eigenvalues --- 0.29868 0.30692 0.34244 0.34474 0.34714 Eigenvalues --- 0.34787 0.34813 0.34821 0.34848 0.34884 Eigenvalues --- 0.35074 0.35212 0.35510 0.357451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.06818281D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76809 0.18463 0.04728 Iteration 1 RMS(Cart)= 0.00019828 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89856 -0.00000 -0.00001 -0.00001 -0.00001 2.89855 R2 2.06579 0.00000 -0.00003 0.00003 0.00001 2.06580 R3 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 R4 2.06809 -0.00000 0.00001 -0.00002 -0.00001 2.06809 R5 2.94862 0.00001 -0.00003 0.00007 0.00004 2.94865 R6 2.89537 0.00001 -0.00003 0.00004 0.00001 2.89538 R7 2.07279 -0.00000 0.00004 -0.00004 -0.00000 2.07278 R8 2.89443 -0.00001 0.00007 -0.00012 -0.00005 2.89438 R9 2.07100 0.00000 0.00005 -0.00005 0.00000 2.07100 R10 2.06686 0.00000 -0.00004 0.00004 0.00000 2.06686 R11 2.06522 0.00000 -0.00001 0.00002 0.00001 2.06523 R12 2.06264 0.00000 -0.00001 0.00001 -0.00000 2.06264 R13 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R14 2.06612 0.00000 -0.00001 0.00001 0.00000 2.06612 R15 2.06899 0.00000 0.00000 0.00000 0.00000 2.06900 R16 2.06623 0.00000 -0.00002 0.00002 0.00001 2.06624 A1 1.92043 -0.00000 -0.00000 0.00000 -0.00000 1.92043 A2 1.95638 -0.00000 -0.00001 -0.00000 -0.00001 1.95637 A3 1.95266 0.00001 -0.00002 0.00007 0.00004 1.95270 A4 1.87711 0.00000 -0.00001 0.00001 0.00000 1.87711 A5 1.87222 -0.00000 0.00006 -0.00008 -0.00002 1.87220 A6 1.88142 -0.00000 -0.00001 -0.00000 -0.00001 1.88141 A7 2.00662 0.00036 -0.00005 0.00002 -0.00003 2.00659 A8 1.93813 -0.00120 0.00004 -0.00002 0.00002 1.93815 A9 1.84721 0.00089 -0.00005 0.00001 -0.00004 1.84717 A10 1.93148 0.00005 0.00007 -0.00005 0.00002 1.93150 A11 1.86475 0.00001 -0.00000 0.00004 0.00003 1.86478 A12 1.86682 -0.00004 -0.00002 0.00002 -0.00000 1.86682 A13 2.05050 0.00000 0.00002 -0.00002 -0.00000 2.05050 A14 1.88744 -0.00003 0.00009 -0.00014 -0.00005 1.88739 A15 1.89770 0.00004 0.00002 -0.00002 -0.00000 1.89770 A16 1.87161 0.00111 -0.00008 0.00011 0.00002 1.87164 A17 1.90617 -0.00109 -0.00001 0.00003 0.00002 1.90619 A18 1.83887 -0.00001 -0.00004 0.00006 0.00002 1.83888 A19 1.92093 0.00002 -0.00001 0.00012 0.00010 1.92103 A20 1.95278 -0.00000 -0.00005 0.00003 -0.00002 1.95276 A21 1.95951 0.00000 0.00007 -0.00006 0.00002 1.95952 A22 1.87550 -0.00001 0.00000 -0.00003 -0.00003 1.87547 A23 1.87195 -0.00001 0.00001 -0.00005 -0.00004 1.87191 A24 1.87932 -0.00000 -0.00003 -0.00001 -0.00004 1.87929 A25 1.94558 0.00000 0.00001 0.00003 0.00003 1.94561 A26 1.93301 -0.00000 -0.00007 0.00007 0.00000 1.93301 A27 1.94191 -0.00000 -0.00002 0.00001 -0.00002 1.94189 A28 1.88124 -0.00000 0.00005 -0.00006 -0.00001 1.88123 A29 1.88132 0.00000 0.00001 -0.00000 0.00000 1.88133 A30 1.87800 0.00000 0.00004 -0.00006 -0.00002 1.87799 D1 -3.09198 -0.00050 0.00044 -0.00014 0.00031 -3.09167 D2 0.98149 0.00018 0.00035 -0.00006 0.00029 0.98178 D3 -1.03831 0.00032 0.00038 -0.00007 0.00031 -1.03800 D4 -1.00405 -0.00050 0.00042 -0.00012 0.00030 -1.00374 D5 3.06943 0.00018 0.00033 -0.00005 0.00028 3.06971 D6 1.04962 0.00032 0.00036 -0.00006 0.00030 1.04993 D7 1.11182 -0.00050 0.00039 -0.00008 0.00031 1.11213 D8 -1.09789 0.00018 0.00029 -0.00000 0.00029 -1.09760 D9 -3.11769 0.00032 0.00032 -0.00002 0.00031 -3.11738 D10 0.20944 0.00278 -0.00000 0.00000 0.00000 0.20944 D11 -1.91047 0.00133 0.00002 -0.00001 0.00001 -1.91046 D12 2.38449 0.00134 0.00002 0.00000 0.00002 2.38450 D13 2.42255 0.00147 0.00008 -0.00006 0.00002 2.42258 D14 0.30264 0.00001 0.00010 -0.00007 0.00003 0.30267 D15 -1.68559 0.00002 0.00010 -0.00006 0.00004 -1.68555 D16 -1.83431 0.00145 0.00009 -0.00004 0.00005 -1.83426 D17 2.32896 0.00000 0.00011 -0.00006 0.00006 2.32902 D18 0.34074 0.00001 0.00011 -0.00004 0.00006 0.34080 D19 -0.99674 -0.00029 -0.00008 -0.00012 -0.00020 -0.99694 D20 1.09777 -0.00029 -0.00006 -0.00013 -0.00019 1.09758 D21 -3.09740 -0.00029 -0.00007 -0.00015 -0.00022 -3.09762 D22 3.03592 0.00015 -0.00010 -0.00009 -0.00019 3.03573 D23 -1.15275 0.00015 -0.00008 -0.00010 -0.00018 -1.15293 D24 0.93526 0.00015 -0.00010 -0.00011 -0.00021 0.93506 D25 1.01089 0.00013 -0.00012 -0.00012 -0.00024 1.01065 D26 3.10540 0.00013 -0.00010 -0.00012 -0.00023 3.10518 D27 -1.08977 0.00013 -0.00012 -0.00014 -0.00026 -1.09003 D28 -3.13182 -0.00058 0.00039 0.00007 0.00046 -3.13136 D29 -1.04791 -0.00058 0.00035 0.00013 0.00048 -1.04743 D30 1.06757 -0.00058 0.00033 0.00009 0.00043 1.06800 D31 -1.00373 0.00028 0.00045 -0.00004 0.00041 -1.00332 D32 1.08018 0.00028 0.00042 0.00002 0.00043 1.08061 D33 -3.08753 0.00028 0.00040 -0.00002 0.00038 -3.08715 D34 0.98056 0.00030 0.00035 0.00010 0.00045 0.98101 D35 3.06447 0.00031 0.00032 0.00016 0.00047 3.06495 D36 -1.10323 0.00030 0.00030 0.00012 0.00042 -1.10282 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.134683D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5339 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5603 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5322 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5317 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0915 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0932 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0326 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0924 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8791 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5502 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2702 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7977 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9708 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.0467 -DE/DX = -0.0012 ! ! A9 A(1,2,17) 105.8374 -DE/DX = 0.0009 ! ! A10 A(3,2,13) 110.6654 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.8422 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.9612 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4852 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.1422 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7302 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.2355 -DE/DX = 0.0011 ! ! A17 A(4,3,12) 109.2157 -DE/DX = -0.0011 ! ! A18 A(11,3,12) 105.3592 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0611 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8862 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2714 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4582 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2548 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6773 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4733 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7531 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2632 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7872 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7918 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6017 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.1574 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) 56.2355 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -59.4906 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -57.5277 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 175.8651 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 60.1391 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 63.7027 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) -62.9044 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) -178.6305 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 12.0001 -DE/DX = 0.0028 ! ! D11 D(1,2,3,11) -109.4621 -DE/DX = 0.0013 ! ! D12 D(1,2,3,12) 136.6209 -DE/DX = 0.0013 ! ! D13 D(13,2,3,4) 138.8021 -DE/DX = 0.0015 ! ! D14 D(13,2,3,11) 17.3399 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -96.5771 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -105.098 -DE/DX = 0.0015 ! ! D17 D(17,2,3,11) 133.4399 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 19.5228 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.1093 -DE/DX = -0.0003 ! ! D20 D(1,2,13,15) 62.8976 -DE/DX = -0.0003 ! ! D21 D(1,2,13,16) -177.4682 -DE/DX = -0.0003 ! ! D22 D(3,2,13,14) 173.9456 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -66.0475 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 53.5866 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.9196 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.9265 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -62.4393 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) -179.44 -DE/DX = -0.0006 ! ! D29 D(2,3,4,6) -60.0407 -DE/DX = -0.0006 ! ! D30 D(2,3,4,7) 61.1672 -DE/DX = -0.0006 ! ! D31 D(11,3,4,5) -57.5096 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 61.8898 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) -176.9024 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 56.1821 -DE/DX = 0.0003 ! ! D35 D(12,3,4,6) 175.5814 -DE/DX = 0.0003 ! ! D36 D(12,3,4,7) -63.2107 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00930085 RMS(Int)= 0.00630582 Iteration 2 RMS(Cart)= 0.00005440 RMS(Int)= 0.00630573 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630573 Iteration 1 RMS(Cart)= 0.00621561 RMS(Int)= 0.00421808 Iteration 2 RMS(Cart)= 0.00415501 RMS(Int)= 0.00466168 Iteration 3 RMS(Cart)= 0.00277778 RMS(Int)= 0.00536334 Iteration 4 RMS(Cart)= 0.00185720 RMS(Int)= 0.00595300 Iteration 5 RMS(Cart)= 0.00124178 RMS(Int)= 0.00638602 Iteration 6 RMS(Cart)= 0.00083033 RMS(Int)= 0.00668942 Iteration 7 RMS(Cart)= 0.00055523 RMS(Int)= 0.00689764 Iteration 8 RMS(Cart)= 0.00037128 RMS(Int)= 0.00703905 Iteration 9 RMS(Cart)= 0.00024827 RMS(Int)= 0.00713452 Iteration 10 RMS(Cart)= 0.00016602 RMS(Int)= 0.00719875 Iteration 11 RMS(Cart)= 0.00011102 RMS(Int)= 0.00724187 Iteration 12 RMS(Cart)= 0.00007424 RMS(Int)= 0.00727078 Iteration 13 RMS(Cart)= 0.00004965 RMS(Int)= 0.00729014 Iteration 14 RMS(Cart)= 0.00003320 RMS(Int)= 0.00730311 Iteration 15 RMS(Cart)= 0.00002220 RMS(Int)= 0.00731178 Iteration 16 RMS(Cart)= 0.00001485 RMS(Int)= 0.00731759 Iteration 17 RMS(Cart)= 0.00000993 RMS(Int)= 0.00732147 Iteration 18 RMS(Cart)= 0.00000664 RMS(Int)= 0.00732407 Iteration 19 RMS(Cart)= 0.00000444 RMS(Int)= 0.00732581 Iteration 20 RMS(Cart)= 0.00000297 RMS(Int)= 0.00732697 Iteration 21 RMS(Cart)= 0.00000199 RMS(Int)= 0.00732775 Iteration 22 RMS(Cart)= 0.00000133 RMS(Int)= 0.00732827 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00732861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147571 -0.128657 -0.068326 2 6 0 0.026993 -0.065380 1.454281 3 6 0 1.501314 -0.110862 1.963290 4 6 0 2.610032 0.164443 0.942979 5 1 0 3.588054 0.106474 1.427220 6 1 0 2.603917 -0.563054 0.129225 7 1 0 2.526610 1.159935 0.498887 8 1 0 -1.206921 -0.052643 -0.327259 9 1 0 0.374272 0.684503 -0.575360 10 1 0 0.221151 -1.072273 -0.482307 11 1 0 1.674563 -1.093189 2.417276 12 1 0 1.614813 0.609149 2.778758 13 6 0 -0.806296 -1.173434 2.106525 14 1 0 -1.862978 -1.090111 1.838373 15 1 0 -0.456997 -2.160672 1.786997 16 1 0 -0.734179 -1.134138 3.196844 17 1 0 -0.395347 0.890290 1.788153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533887 0.000000 3 C 2.616601 1.560379 0.000000 4 C 2.951783 2.643168 1.531692 0.000000 5 H 4.030737 3.565308 2.165431 1.092875 0.000000 6 H 2.792564 2.940066 2.187237 1.091552 1.761131 7 H 3.022158 2.943171 2.193315 1.093244 1.760184 8 H 1.093182 2.167162 3.547470 4.028618 5.108356 9 H 1.091161 2.191431 2.889217 2.752171 3.830515 10 H 1.094416 2.191324 2.923025 3.044284 4.046205 11 H 3.229352 2.167542 1.095941 2.151811 2.465938 12 H 3.428738 2.174949 1.093748 2.135019 2.443976 13 C 2.501090 1.532180 2.544532 3.849033 4.627087 14 H 2.739072 2.183939 3.506136 4.731115 5.595946 15 H 2.768945 2.176051 2.840385 3.940203 4.651004 16 H 3.466473 2.181319 2.750669 4.236740 4.832430 17 H 2.132172 1.096880 2.151813 3.205226 4.075797 6 7 8 9 10 6 H 0.000000 7 H 1.763892 0.000000 8 H 3.871871 4.011498 0.000000 9 H 2.650312 2.452061 1.762132 0.000000 10 H 2.512141 3.355687 1.761554 1.765890 0.000000 11 H 2.525851 3.079410 4.113169 3.715753 3.243521 12 H 3.061439 2.516455 4.248234 3.576972 3.924795 13 C 3.988964 4.374628 2.709239 3.469608 2.787101 14 H 4.811666 5.111302 2.489319 3.739070 3.119209 15 H 3.830117 4.646243 3.078352 3.790352 2.606577 16 H 4.569388 4.813988 3.716506 4.331933 3.801662 17 H 3.722880 3.205112 2.454128 2.494164 3.063773 11 12 13 14 15 11 H 0.000000 12 H 1.741320 0.000000 13 C 2.501533 3.080791 0.000000 14 H 3.584597 3.983320 1.093354 0.000000 15 H 2.465831 3.598319 1.094873 1.767914 0.000000 16 H 2.532082 2.954929 1.093408 1.766797 1.765863 17 H 2.935049 2.258557 2.128190 2.465451 3.051585 16 17 16 H 0.000000 17 H 2.489483 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1093995 3.4312735 2.5975482 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1203309978 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.69D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003583 -0.005572 -0.002528 Rot= 0.999999 0.000898 0.000342 -0.000362 Ang= 0.12 deg. 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. SCF Done: E(RB3LYP) = -197.826894475 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001741423 0.000330410 -0.000258472 2 6 -0.001222062 0.001972542 -0.000014393 3 6 -0.000313972 -0.002112546 -0.000660048 4 6 -0.000342979 0.000093667 -0.000119967 5 1 0.000010477 -0.000007703 -0.000034494 6 1 0.000279186 0.000060507 -0.000341078 7 1 -0.000484727 -0.000023110 0.000267851 8 1 0.000136996 0.000064745 0.000102691 9 1 0.000054853 0.000046445 -0.000567932 10 1 0.000194530 0.000010182 0.000443271 11 1 0.001595155 -0.000034403 -0.001588666 12 1 -0.001761661 -0.000678608 0.001339669 13 6 0.000263852 0.000134361 0.002966624 14 1 0.000136024 0.000093080 0.000043069 15 1 0.000054055 0.000144974 -0.000023134 16 1 -0.000250659 -0.000329604 0.000280269 17 1 -0.000090491 0.000235062 -0.001835259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966624 RMS 0.000861884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003081952 RMS 0.000793341 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 5 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00298 0.00354 0.01223 0.03599 Eigenvalues --- 0.04204 0.04598 0.04991 0.05206 0.05280 Eigenvalues --- 0.05444 0.05486 0.05525 0.05541 0.08695 Eigenvalues --- 0.11171 0.12104 0.14575 0.15397 0.15922 Eigenvalues --- 0.16012 0.16042 0.16116 0.16333 0.16852 Eigenvalues --- 0.16962 0.17972 0.23877 0.27019 0.28298 Eigenvalues --- 0.29866 0.30716 0.34243 0.34473 0.34714 Eigenvalues --- 0.34787 0.34813 0.34821 0.34848 0.34884 Eigenvalues --- 0.35074 0.35213 0.35516 0.357461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.70481633D-04 EMin= 2.47614856D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02556777 RMS(Int)= 0.00038889 Iteration 2 RMS(Cart)= 0.00046351 RMS(Int)= 0.00009164 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009164 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000296 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000329 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89863 0.00002 0.00000 -0.00042 -0.00042 2.89820 R2 2.06581 -0.00015 0.00000 -0.00003 -0.00003 2.06579 R3 2.06200 0.00032 0.00000 -0.00024 -0.00024 2.06175 R4 2.06815 -0.00011 0.00000 0.00042 0.00042 2.06857 R5 2.94869 -0.00126 0.00000 -0.00402 -0.00402 2.94467 R6 2.89540 0.00125 0.00000 -0.00075 -0.00075 2.89465 R7 2.07280 -0.00032 0.00000 0.00065 0.00065 2.07346 R8 2.89448 -0.00021 0.00000 -0.00039 -0.00039 2.89409 R9 2.07103 -0.00038 0.00000 0.00064 0.00064 2.07167 R10 2.06688 0.00037 0.00000 0.00006 0.00006 2.06694 R11 2.06523 -0.00001 0.00000 -0.00011 -0.00011 2.06513 R12 2.06273 0.00021 0.00000 -0.00030 -0.00030 2.06243 R13 2.06593 -0.00009 0.00000 0.00039 0.00039 2.06632 R14 2.06614 -0.00014 0.00000 -0.00012 -0.00012 2.06602 R15 2.06901 -0.00011 0.00000 -0.00010 -0.00010 2.06891 R16 2.06624 0.00025 0.00000 0.00009 0.00009 2.06633 A1 1.92041 -0.00009 0.00000 0.00035 0.00035 1.92076 A2 1.95637 0.00082 0.00000 -0.00027 -0.00027 1.95609 A3 1.95273 -0.00079 0.00000 -0.00048 -0.00048 1.95224 A4 1.87713 -0.00023 0.00000 0.00037 0.00037 1.87750 A5 1.87218 0.00035 0.00000 -0.00002 -0.00002 1.87216 A6 1.88141 -0.00006 0.00000 0.00009 0.00009 1.88150 A7 2.01544 -0.00212 0.00000 -0.00960 -0.00986 2.00557 A8 1.90799 0.00308 0.00000 0.03274 0.03283 1.94082 A9 1.86949 -0.00044 0.00000 -0.02255 -0.02267 1.84681 A10 1.93255 -0.00130 0.00000 -0.00178 -0.00181 1.93074 A11 1.86492 0.00145 0.00000 -0.00082 -0.00103 1.86389 A12 1.86618 -0.00063 0.00000 0.00074 0.00094 1.86711 A13 2.05036 -0.00124 0.00000 -0.00151 -0.00171 2.04865 A14 1.88664 0.00162 0.00000 0.00083 0.00058 1.88722 A15 1.89871 -0.00100 0.00000 -0.00192 -0.00212 1.89660 A16 1.89929 -0.00066 0.00000 -0.02782 -0.02781 1.87148 A17 1.87886 0.00150 0.00000 0.03013 0.03019 1.90905 A18 1.83879 -0.00013 0.00000 0.00049 0.00074 1.83953 A19 1.92100 0.00011 0.00000 0.00021 0.00021 1.92121 A20 1.95277 0.00071 0.00000 -0.00052 -0.00052 1.95226 A21 1.95954 -0.00093 0.00000 -0.00045 -0.00045 1.95909 A22 1.87547 -0.00024 0.00000 0.00049 0.00049 1.87596 A23 1.87190 0.00031 0.00000 0.00009 0.00009 1.87199 A24 1.87929 0.00005 0.00000 0.00025 0.00025 1.87954 A25 1.94561 -0.00020 0.00000 -0.00029 -0.00029 1.94532 A26 1.93301 -0.00025 0.00000 -0.00010 -0.00010 1.93292 A27 1.94189 0.00069 0.00000 0.00020 0.00020 1.94208 A28 1.88123 0.00014 0.00000 0.00026 0.00026 1.88149 A29 1.88133 -0.00022 0.00000 -0.00007 -0.00007 1.88126 A30 1.87798 -0.00017 0.00000 0.00002 0.00002 1.87800 D1 -3.10436 -0.00045 0.00000 0.00663 0.00655 -3.09781 D2 0.98626 0.00036 0.00000 -0.01096 -0.01105 0.97522 D3 -1.02981 -0.00023 0.00000 -0.01640 -0.01624 -1.04605 D4 -1.01642 -0.00026 0.00000 0.00716 0.00708 -1.00934 D5 3.07420 0.00055 0.00000 -0.01043 -0.01052 3.06368 D6 1.05812 -0.00004 0.00000 -0.01587 -0.01571 1.04241 D7 1.09947 -0.00032 0.00000 0.00673 0.00665 1.10612 D8 -1.09310 0.00049 0.00000 -0.01086 -0.01094 -1.10404 D9 -3.10918 -0.00010 0.00000 -0.01630 -0.01613 -3.12531 D10 0.27925 0.00001 0.00000 0.00000 0.00001 0.27926 D11 -1.87692 0.00045 0.00000 0.03788 0.03791 -1.83901 D12 2.41802 0.00028 0.00000 0.03784 0.03783 2.45585 D13 2.45915 0.00142 0.00000 0.03549 0.03542 2.49457 D14 0.30298 0.00187 0.00000 0.07336 0.07332 0.37631 D15 -1.68527 0.00170 0.00000 0.07333 0.07324 -1.61203 D16 -1.79782 0.00083 0.00000 0.03497 0.03500 -1.76282 D17 2.32920 0.00127 0.00000 0.07284 0.07291 2.40211 D18 0.34095 0.00110 0.00000 0.07281 0.07282 0.41377 D19 -1.00414 -0.00065 0.00000 0.00169 0.00171 -1.00243 D20 1.09039 -0.00077 0.00000 0.00176 0.00178 1.09217 D21 -3.10482 -0.00071 0.00000 0.00184 0.00186 -3.10296 D22 3.03950 0.00074 0.00000 -0.00933 -0.00942 3.03008 D23 -1.14916 0.00062 0.00000 -0.00926 -0.00935 -1.15851 D24 0.93882 0.00069 0.00000 -0.00917 -0.00926 0.92955 D25 1.01405 0.00005 0.00000 -0.00784 -0.00777 1.00628 D26 3.10858 -0.00007 0.00000 -0.00777 -0.00770 3.10088 D27 -1.08663 -0.00000 0.00000 -0.00769 -0.00762 -1.09424 D28 3.13728 -0.00070 0.00000 0.00686 0.00685 -3.13905 D29 -1.06198 -0.00046 0.00000 0.00727 0.00726 -1.05472 D30 1.05347 -0.00055 0.00000 0.00690 0.00689 1.06036 D31 -0.99615 0.00001 0.00000 -0.01663 -0.01649 -1.01264 D32 1.08777 0.00024 0.00000 -0.01622 -0.01608 1.07170 D33 -3.07996 0.00015 0.00000 -0.01659 -0.01645 -3.09641 D34 0.98838 0.00029 0.00000 -0.01446 -0.01460 0.97378 D35 3.07231 0.00052 0.00000 -0.01405 -0.01419 3.05812 D36 -1.09543 0.00043 0.00000 -0.01442 -0.01456 -1.10999 Item Value Threshold Converged? Maximum Force 0.003084 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.091948 0.001800 NO RMS Displacement 0.025604 0.001200 NO Predicted change in Energy=-3.461774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132588 -0.130809 -0.076796 2 6 0 0.024147 -0.079172 1.447964 3 6 0 1.495978 -0.118399 1.958181 4 6 0 2.602247 0.174348 0.940380 5 1 0 3.581174 0.112815 1.422214 6 1 0 2.596531 -0.541801 0.116827 7 1 0 2.514723 1.175885 0.510380 8 1 0 -1.188839 -0.054031 -0.347817 9 1 0 0.394576 0.686567 -0.571109 10 1 0 0.242209 -1.071153 -0.493351 11 1 0 1.688252 -1.116598 2.368619 12 1 0 1.591295 0.567148 2.805113 13 6 0 -0.811791 -1.167837 2.127942 14 1 0 -1.869686 -1.082086 1.865673 15 1 0 -0.471639 -2.163584 1.825592 16 1 0 -0.731613 -1.107514 3.216782 17 1 0 -0.393544 0.886603 1.758962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533664 0.000000 3 C 2.606437 1.558252 0.000000 4 C 2.933783 2.639794 1.531486 0.000000 5 H 4.012283 3.562298 2.165355 1.092817 0.000000 6 H 2.766676 2.933106 2.186566 1.091393 1.761272 7 H 3.010063 2.942312 2.192975 1.093452 1.760362 8 H 1.093167 2.167209 3.539776 4.010478 5.090567 9 H 1.091032 2.190942 2.873737 2.724110 3.802228 10 H 1.094640 2.190954 2.913707 3.029295 4.027388 11 H 3.204262 2.166358 1.096280 2.131149 2.447508 12 H 3.429914 2.171528 1.093779 2.157208 2.465451 13 C 2.529350 1.531781 2.540854 3.855829 4.629931 14 H 2.774099 2.183328 3.502135 4.736346 5.597885 15 H 2.804677 2.175588 2.841106 3.962108 4.665834 16 H 3.487183 2.181142 2.743099 4.235540 4.828024 17 H 2.115002 1.097226 2.149421 3.186244 4.063316 6 7 8 9 10 6 H 0.000000 7 H 1.764092 0.000000 8 H 3.844846 3.995694 0.000000 9 H 2.613571 2.429830 1.762257 0.000000 10 H 2.489049 3.349772 1.761709 1.766024 0.000000 11 H 2.495181 3.064569 4.097038 3.683341 3.206864 12 H 3.076873 2.547367 4.249232 3.584030 3.922234 13 C 4.006639 4.378953 2.740823 3.489844 2.826913 14 H 4.826745 5.114518 2.533769 3.767350 3.166262 15 H 3.868298 4.669068 3.112602 3.823332 2.660917 16 H 4.583263 4.803876 3.745030 4.339948 3.835980 17 H 3.698310 3.178154 2.440451 2.467870 3.051213 11 12 13 14 15 11 H 0.000000 12 H 1.742105 0.000000 13 C 2.512123 3.040321 0.000000 14 H 3.593476 3.947266 1.093289 0.000000 15 H 2.460932 3.559783 1.094820 1.767987 0.000000 16 H 2.564217 2.893072 1.093454 1.766735 1.765866 17 H 2.952689 2.266290 2.128802 2.462949 3.051914 16 17 16 H 0.000000 17 H 2.493197 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0869099 3.4452089 2.5940475 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1564781533 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.68D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001303 -0.007330 -0.001529 Rot= 0.999999 0.000967 0.000116 -0.000383 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.827237095 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124014 -0.003659808 0.000171683 2 6 0.000161557 0.006804983 0.000207100 3 6 0.000205190 -0.006704486 -0.001248745 4 6 -0.000247141 0.003612420 0.000924800 5 1 0.000048349 0.000010327 -0.000029236 6 1 0.000002251 0.000000994 0.000000152 7 1 -0.000008056 -0.000007464 -0.000005986 8 1 -0.000008722 -0.000004568 -0.000010803 9 1 -0.000004236 0.000001205 0.000008212 10 1 0.000013895 0.000006989 0.000000154 11 1 -0.000006877 -0.000031362 -0.000037988 12 1 0.000008299 -0.000033014 0.000051450 13 6 -0.000025212 -0.000003563 0.000011579 14 1 -0.000010164 -0.000018702 0.000013251 15 1 -0.000014162 -0.000008520 0.000002446 16 1 0.000014301 0.000002251 -0.000003069 17 1 -0.000005258 0.000032317 -0.000055001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006804983 RMS 0.001536163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003172629 RMS 0.000609454 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 5 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.43D-04 DEPred=-3.46D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.0735D+00 5.4825D-01 Trust test= 9.90D-01 RLast= 1.83D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00298 0.00354 0.01247 0.03562 Eigenvalues --- 0.04235 0.04663 0.04950 0.05210 0.05282 Eigenvalues --- 0.05445 0.05486 0.05526 0.05542 0.08680 Eigenvalues --- 0.11195 0.12079 0.14589 0.15396 0.15920 Eigenvalues --- 0.16006 0.16043 0.16105 0.16317 0.16809 Eigenvalues --- 0.16973 0.18193 0.23882 0.27026 0.28280 Eigenvalues --- 0.29828 0.30675 0.34246 0.34472 0.34714 Eigenvalues --- 0.34787 0.34813 0.34821 0.34848 0.34884 Eigenvalues --- 0.35074 0.35212 0.35513 0.357411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.99079590D-07 EMin= 2.47671044D-03 Quartic linear search produced a step of 0.02123. Iteration 1 RMS(Cart)= 0.00117413 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89820 -0.00003 -0.00001 -0.00012 -0.00013 2.89807 R2 2.06579 0.00001 -0.00000 0.00005 0.00005 2.06584 R3 2.06175 -0.00001 -0.00001 -0.00001 -0.00001 2.06174 R4 2.06857 -0.00000 0.00001 0.00001 0.00001 2.06858 R5 2.94467 -0.00003 -0.00009 -0.00005 -0.00013 2.94454 R6 2.89465 0.00005 -0.00002 0.00009 0.00007 2.89472 R7 2.07346 0.00001 0.00001 0.00008 0.00009 2.07355 R8 2.89409 -0.00005 -0.00001 -0.00021 -0.00022 2.89387 R9 2.07167 0.00001 0.00001 0.00008 0.00010 2.07177 R10 2.06694 0.00002 0.00000 0.00005 0.00005 2.06699 R11 2.06513 0.00003 -0.00000 0.00009 0.00009 2.06522 R12 2.06243 -0.00000 -0.00001 0.00000 -0.00001 2.06243 R13 2.06632 -0.00000 0.00001 0.00001 0.00002 2.06634 R14 2.06602 0.00001 -0.00000 0.00003 0.00003 2.06604 R15 2.06891 0.00000 -0.00000 0.00002 0.00002 2.06893 R16 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A1 1.92076 0.00002 0.00001 0.00018 0.00019 1.92095 A2 1.95609 -0.00001 -0.00001 -0.00022 -0.00022 1.95587 A3 1.95224 -0.00000 -0.00001 0.00017 0.00016 1.95240 A4 1.87750 -0.00000 0.00001 -0.00000 0.00000 1.87751 A5 1.87216 -0.00000 -0.00000 -0.00003 -0.00003 1.87213 A6 1.88150 0.00000 0.00000 -0.00010 -0.00010 1.88140 A7 2.00557 0.00038 -0.00021 -0.00007 -0.00028 2.00529 A8 1.94082 -0.00134 0.00070 -0.00016 0.00054 1.94136 A9 1.84681 0.00101 -0.00048 -0.00018 -0.00067 1.84615 A10 1.93074 0.00005 -0.00004 0.00017 0.00013 1.93087 A11 1.86389 0.00003 -0.00002 0.00009 0.00006 1.86395 A12 1.86711 -0.00004 0.00002 0.00016 0.00019 1.86730 A13 2.04865 0.00000 -0.00004 0.00012 0.00008 2.04873 A14 1.88722 -0.00005 0.00001 -0.00064 -0.00064 1.88658 A15 1.89660 0.00007 -0.00004 0.00059 0.00054 1.89714 A16 1.87148 0.00127 -0.00059 -0.00010 -0.00069 1.87079 A17 1.90905 -0.00124 0.00064 0.00011 0.00075 1.90980 A18 1.83953 -0.00002 0.00002 -0.00013 -0.00011 1.83942 A19 1.92121 0.00007 0.00000 0.00059 0.00059 1.92180 A20 1.95226 -0.00001 -0.00001 -0.00020 -0.00021 1.95205 A21 1.95909 -0.00002 -0.00001 0.00008 0.00007 1.95917 A22 1.87596 -0.00003 0.00001 -0.00014 -0.00013 1.87583 A23 1.87199 -0.00002 0.00000 -0.00012 -0.00012 1.87187 A24 1.87954 -0.00000 0.00001 -0.00023 -0.00022 1.87931 A25 1.94532 0.00004 -0.00001 0.00036 0.00035 1.94567 A26 1.93292 0.00002 -0.00000 0.00016 0.00015 1.93307 A27 1.94208 -0.00003 0.00000 -0.00025 -0.00025 1.94184 A28 1.88149 -0.00002 0.00001 -0.00014 -0.00014 1.88136 A29 1.88126 -0.00000 -0.00000 -0.00003 -0.00003 1.88123 A30 1.87800 -0.00000 0.00000 -0.00011 -0.00011 1.87789 D1 -3.09781 -0.00058 0.00014 -0.00183 -0.00169 -3.09950 D2 0.97522 0.00021 -0.00023 -0.00188 -0.00211 0.97310 D3 -1.04605 0.00036 -0.00034 -0.00189 -0.00223 -1.04828 D4 -1.00934 -0.00058 0.00015 -0.00186 -0.00171 -1.01105 D5 3.06368 0.00021 -0.00022 -0.00190 -0.00213 3.06155 D6 1.04241 0.00036 -0.00033 -0.00191 -0.00224 1.04017 D7 1.10612 -0.00058 0.00014 -0.00202 -0.00188 1.10424 D8 -1.10404 0.00020 -0.00023 -0.00207 -0.00230 -1.10634 D9 -3.12531 0.00035 -0.00034 -0.00208 -0.00242 -3.12773 D10 0.27926 0.00317 0.00000 0.00000 -0.00000 0.27926 D11 -1.83901 0.00153 0.00080 0.00056 0.00137 -1.83764 D12 2.45585 0.00154 0.00080 0.00075 0.00155 2.45740 D13 2.49457 0.00168 0.00075 -0.00012 0.00063 2.49520 D14 0.37631 0.00004 0.00156 0.00044 0.00200 0.37830 D15 -1.61203 0.00005 0.00155 0.00063 0.00218 -1.60985 D16 -1.76282 0.00167 0.00074 0.00021 0.00095 -1.76186 D17 2.40211 0.00003 0.00155 0.00077 0.00232 2.40443 D18 0.41377 0.00004 0.00155 0.00096 0.00251 0.41628 D19 -1.00243 -0.00034 0.00004 -0.00163 -0.00160 -1.00403 D20 1.09217 -0.00034 0.00004 -0.00147 -0.00143 1.09074 D21 -3.10296 -0.00034 0.00004 -0.00167 -0.00163 -3.10459 D22 3.03008 0.00018 -0.00020 -0.00156 -0.00176 3.02832 D23 -1.15851 0.00019 -0.00020 -0.00139 -0.00159 -1.16010 D24 0.92955 0.00018 -0.00020 -0.00160 -0.00179 0.92776 D25 1.00628 0.00014 -0.00016 -0.00184 -0.00200 1.00428 D26 3.10088 0.00015 -0.00016 -0.00168 -0.00184 3.09904 D27 -1.09424 0.00014 -0.00016 -0.00188 -0.00204 -1.09628 D28 -3.13905 -0.00065 0.00015 -0.00075 -0.00060 -3.13966 D29 -1.05472 -0.00064 0.00015 -0.00067 -0.00051 -1.05523 D30 1.06036 -0.00066 0.00015 -0.00105 -0.00090 1.05946 D31 -1.01264 0.00031 -0.00035 -0.00159 -0.00194 -1.01458 D32 1.07170 0.00031 -0.00034 -0.00151 -0.00185 1.06985 D33 -3.09641 0.00029 -0.00035 -0.00189 -0.00223 -3.09864 D34 0.97378 0.00033 -0.00031 -0.00174 -0.00206 0.97173 D35 3.05812 0.00034 -0.00030 -0.00166 -0.00197 3.05615 D36 -1.10999 0.00032 -0.00031 -0.00204 -0.00235 -1.11234 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004560 0.001800 NO RMS Displacement 0.001174 0.001200 YES Predicted change in Energy=-3.789796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132123 -0.130931 -0.076898 2 6 0 0.024091 -0.079314 1.447845 3 6 0 1.495836 -0.118390 1.958111 4 6 0 2.602124 0.174481 0.940541 5 1 0 3.581292 0.113768 1.422101 6 1 0 2.596732 -0.542048 0.117321 7 1 0 2.514101 1.175690 0.509854 8 1 0 -1.188413 -0.056021 -0.348399 9 1 0 0.393756 0.687579 -0.570685 10 1 0 0.244622 -1.070387 -0.493718 11 1 0 1.687994 -1.117262 2.367104 12 1 0 1.591224 0.565820 2.806150 13 6 0 -0.812153 -1.167491 2.128314 14 1 0 -1.870353 -1.080904 1.867494 15 1 0 -0.473316 -2.163517 1.825374 16 1 0 -0.730492 -1.107530 3.217064 17 1 0 -0.393491 0.886838 1.757982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533593 0.000000 3 C 2.606084 1.558182 0.000000 4 C 2.933354 2.639701 1.531371 0.000000 5 H 4.012023 3.562530 2.165717 1.092866 0.000000 6 H 2.766476 2.933070 2.186313 1.091390 1.761222 7 H 3.008993 2.941940 2.192933 1.093462 1.760332 8 H 1.093194 2.167302 3.539643 4.010320 5.090538 9 H 1.091024 2.190718 2.873844 2.724695 3.802741 10 H 1.094648 2.191010 2.912611 3.027310 4.025661 11 H 3.202939 2.165858 1.096332 2.130567 2.448069 12 H 3.430357 2.171888 1.093806 2.157675 2.465829 13 C 2.529794 1.531819 2.540944 3.856032 4.630628 14 H 2.775708 2.183623 3.502268 4.736907 5.598755 15 H 2.804721 2.175739 2.842133 3.963268 4.667815 16 H 3.487403 2.180999 2.742243 4.234671 4.827519 17 H 2.114463 1.097274 2.149440 3.185808 4.063170 6 7 8 9 10 6 H 0.000000 7 H 1.763954 0.000000 8 H 3.844534 3.995287 0.000000 9 H 2.615041 2.429337 1.762275 0.000000 10 H 2.486952 3.347021 1.761717 1.765958 0.000000 11 H 2.493632 3.064222 4.095595 3.682812 3.204656 12 H 3.077047 2.548846 4.250205 3.584937 3.921688 13 C 4.006965 4.378798 2.740628 3.490000 2.828649 14 H 4.827870 5.114572 2.534879 3.768083 3.169946 15 H 3.869341 4.669641 3.110979 3.823828 2.662435 16 H 4.582422 4.803068 3.745382 4.339746 3.836943 17 H 3.697961 3.177318 2.440845 2.466203 3.050913 11 12 13 14 15 11 H 0.000000 12 H 1.742093 0.000000 13 C 2.512026 3.039745 0.000000 14 H 3.593434 3.946555 1.093304 0.000000 15 H 2.461580 3.559989 1.094829 1.767919 0.000000 16 H 2.563513 2.891248 1.093454 1.766729 1.765800 17 H 2.952968 2.267334 2.129012 2.462748 3.052143 16 17 16 H 0.000000 17 H 2.493991 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0873719 3.4453226 2.5939998 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1586361314 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.68D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000075 -0.000126 -0.000047 Rot= 1.000000 0.000040 0.000025 0.000005 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.827237451 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147930 -0.003726513 0.000118419 2 6 0.000128176 0.006953720 0.000190930 3 6 0.000223664 -0.006932152 -0.001183162 4 6 -0.000204880 0.003710536 0.000850327 5 1 -0.000003411 -0.000000926 -0.000002917 6 1 0.000001499 -0.000001248 -0.000000189 7 1 0.000001204 0.000003022 0.000002753 8 1 0.000004036 0.000001972 0.000002331 9 1 -0.000001809 0.000002263 0.000001823 10 1 -0.000001792 0.000001229 0.000004822 11 1 -0.000004094 -0.000007056 0.000010010 12 1 -0.000005798 -0.000005701 -0.000003711 13 6 0.000001202 -0.000004980 0.000009398 14 1 0.000010300 0.000005480 -0.000004472 15 1 0.000003742 0.000000587 -0.000002606 16 1 0.000000800 0.000002693 0.000000336 17 1 -0.000004910 -0.000002926 0.000005910 ------------------------------------------------------------------- Cartesian Forces: Max 0.006953720 RMS 0.001574106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003242531 RMS 0.000622589 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 5 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.57D-07 DEPred=-3.79D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.11D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00258 0.00297 0.00353 0.01264 0.03529 Eigenvalues --- 0.04236 0.04681 0.04949 0.05217 0.05299 Eigenvalues --- 0.05452 0.05488 0.05524 0.05540 0.08650 Eigenvalues --- 0.11208 0.12194 0.14608 0.15407 0.15927 Eigenvalues --- 0.15950 0.16019 0.16050 0.16295 0.16686 Eigenvalues --- 0.17005 0.18276 0.23811 0.27045 0.28201 Eigenvalues --- 0.30010 0.30605 0.34239 0.34504 0.34715 Eigenvalues --- 0.34788 0.34812 0.34839 0.34848 0.34938 Eigenvalues --- 0.35074 0.35211 0.35519 0.357401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.01801631D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91081 0.08919 Iteration 1 RMS(Cart)= 0.00015499 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89807 0.00001 0.00001 0.00004 0.00005 2.89812 R2 2.06584 -0.00000 -0.00000 -0.00001 -0.00001 2.06582 R3 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R4 2.06858 -0.00000 -0.00000 -0.00001 -0.00001 2.06857 R5 2.94454 -0.00002 0.00001 -0.00008 -0.00007 2.94447 R6 2.89472 -0.00001 -0.00001 -0.00000 -0.00001 2.89471 R7 2.07355 0.00000 -0.00001 0.00001 -0.00000 2.07355 R8 2.89387 -0.00000 0.00002 -0.00003 -0.00001 2.89386 R9 2.07177 0.00001 -0.00001 0.00003 0.00002 2.07179 R10 2.06699 -0.00001 -0.00000 -0.00001 -0.00002 2.06698 R11 2.06522 -0.00000 -0.00001 -0.00000 -0.00001 2.06521 R12 2.06243 0.00000 0.00000 -0.00000 -0.00000 2.06243 R13 2.06634 0.00000 -0.00000 0.00001 0.00001 2.06635 R14 2.06604 -0.00001 -0.00000 -0.00002 -0.00002 2.06602 R15 2.06893 0.00000 -0.00000 0.00000 0.00000 2.06893 R16 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A1 1.92095 -0.00000 -0.00002 -0.00001 -0.00002 1.92092 A2 1.95587 -0.00000 0.00002 -0.00002 0.00000 1.95588 A3 1.95240 -0.00000 -0.00001 -0.00002 -0.00003 1.95237 A4 1.87751 0.00000 -0.00000 -0.00000 -0.00000 1.87750 A5 1.87213 0.00000 0.00000 0.00002 0.00002 1.87215 A6 1.88140 0.00000 0.00001 0.00004 0.00005 1.88144 A7 2.00529 0.00043 0.00003 -0.00000 0.00002 2.00531 A8 1.94136 -0.00140 -0.00005 0.00005 0.00000 1.94137 A9 1.84615 0.00104 0.00006 -0.00001 0.00005 1.84619 A10 1.93087 0.00004 -0.00001 -0.00008 -0.00010 1.93078 A11 1.86395 0.00002 -0.00001 0.00008 0.00007 1.86402 A12 1.86730 -0.00004 -0.00002 -0.00002 -0.00004 1.86726 A13 2.04873 -0.00000 -0.00001 -0.00003 -0.00004 2.04869 A14 1.88658 -0.00003 0.00006 -0.00006 -0.00000 1.88658 A15 1.89714 0.00005 -0.00005 0.00002 -0.00003 1.89711 A16 1.87079 0.00130 0.00006 0.00002 0.00008 1.87088 A17 1.90980 -0.00126 -0.00007 0.00009 0.00003 1.90983 A18 1.83942 -0.00002 0.00001 -0.00005 -0.00004 1.83938 A19 1.92180 0.00000 -0.00005 0.00005 -0.00000 1.92179 A20 1.95205 0.00000 0.00002 -0.00000 0.00001 1.95206 A21 1.95917 -0.00000 -0.00001 -0.00001 -0.00002 1.95915 A22 1.87583 -0.00000 0.00001 -0.00003 -0.00002 1.87581 A23 1.87187 -0.00000 0.00001 -0.00002 -0.00001 1.87186 A24 1.87931 0.00000 0.00002 0.00001 0.00003 1.87935 A25 1.94567 -0.00001 -0.00003 -0.00004 -0.00008 1.94559 A26 1.93307 -0.00000 -0.00001 -0.00001 -0.00003 1.93304 A27 1.94184 -0.00000 0.00002 -0.00002 -0.00000 1.94184 A28 1.88136 0.00001 0.00001 0.00002 0.00003 1.88139 A29 1.88123 0.00001 0.00000 0.00004 0.00004 1.88127 A30 1.87789 0.00000 0.00001 0.00003 0.00004 1.87792 D1 -3.09950 -0.00059 0.00015 -0.00016 -0.00001 -3.09951 D2 0.97310 0.00021 0.00019 -0.00008 0.00011 0.97321 D3 -1.04828 0.00037 0.00020 -0.00007 0.00012 -1.04815 D4 -1.01105 -0.00059 0.00015 -0.00018 -0.00003 -1.01108 D5 3.06155 0.00021 0.00019 -0.00010 0.00009 3.06164 D6 1.04017 0.00037 0.00020 -0.00010 0.00010 1.04028 D7 1.10424 -0.00059 0.00017 -0.00016 0.00001 1.10425 D8 -1.10634 0.00021 0.00021 -0.00008 0.00012 -1.10622 D9 -3.12773 0.00037 0.00022 -0.00008 0.00014 -3.12759 D10 0.27926 0.00324 0.00000 0.00000 0.00000 0.27926 D11 -1.83764 0.00155 -0.00012 0.00004 -0.00008 -1.83772 D12 2.45740 0.00156 -0.00014 0.00012 -0.00002 2.45738 D13 2.49520 0.00171 -0.00006 -0.00000 -0.00006 2.49514 D14 0.37830 0.00002 -0.00018 0.00004 -0.00014 0.37816 D15 -1.60985 0.00003 -0.00019 0.00012 -0.00008 -1.60992 D16 -1.76186 0.00169 -0.00009 -0.00003 -0.00012 -1.76198 D17 2.40443 -0.00000 -0.00021 0.00001 -0.00020 2.40423 D18 0.41628 0.00001 -0.00022 0.00009 -0.00013 0.41615 D19 -1.00403 -0.00033 0.00014 0.00017 0.00031 -1.00372 D20 1.09074 -0.00034 0.00013 0.00016 0.00029 1.09102 D21 -3.10459 -0.00033 0.00015 0.00017 0.00031 -3.10428 D22 3.02832 0.00018 0.00016 0.00020 0.00035 3.02868 D23 -1.16010 0.00018 0.00014 0.00019 0.00033 -1.15977 D24 0.92776 0.00018 0.00016 0.00020 0.00036 0.92812 D25 1.00428 0.00016 0.00018 0.00017 0.00034 1.00462 D26 3.09904 0.00016 0.00016 0.00016 0.00032 3.09936 D27 -1.09628 0.00016 0.00018 0.00016 0.00035 -1.09594 D28 -3.13966 -0.00067 0.00005 0.00009 0.00014 -3.13951 D29 -1.05523 -0.00068 0.00005 0.00008 0.00013 -1.05510 D30 1.05946 -0.00067 0.00008 0.00009 0.00017 1.05963 D31 -1.01458 0.00032 0.00017 0.00001 0.00018 -1.01440 D32 1.06985 0.00032 0.00016 0.00000 0.00017 1.07002 D33 -3.09864 0.00032 0.00020 0.00001 0.00021 -3.09844 D34 0.97173 0.00035 0.00018 0.00001 0.00019 0.97192 D35 3.05615 0.00035 0.00018 0.00000 0.00018 3.05633 D36 -1.11234 0.00036 0.00021 0.00001 0.00022 -1.11213 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.286610D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.091 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5582 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5318 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5314 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0621 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0633 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8644 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5731 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.265 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7961 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8947 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.2318 -DE/DX = -0.0014 ! ! A9 A(1,2,17) 105.7763 -DE/DX = 0.001 ! ! A10 A(3,2,13) 110.6308 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.7966 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.9886 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.3835 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.0933 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6979 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 107.1884 -DE/DX = 0.0013 ! ! A17 A(4,3,12) 109.4236 -DE/DX = -0.0013 ! ! A18 A(11,3,12) 105.391 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1108 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8441 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.252 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.477 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2504 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6768 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4785 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7568 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2592 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7938 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7868 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.5949 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.5884 -DE/DX = -0.0006 ! ! D2 D(8,1,2,13) 55.7547 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -60.062 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -57.929 -DE/DX = -0.0006 ! ! D5 D(9,1,2,13) 175.4141 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 59.5975 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 63.268 -DE/DX = -0.0006 ! ! D8 D(10,1,2,13) -63.3888 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) -179.2055 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 16.0002 -DE/DX = 0.0032 ! ! D11 D(1,2,3,11) -105.2889 -DE/DX = 0.0016 ! ! D12 D(1,2,3,12) 140.7984 -DE/DX = 0.0016 ! ! D13 D(13,2,3,4) 142.9642 -DE/DX = 0.0017 ! ! D14 D(13,2,3,11) 21.6751 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -92.2375 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -100.9472 -DE/DX = 0.0017 ! ! D17 D(17,2,3,11) 137.7637 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 23.8511 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.5266 -DE/DX = -0.0003 ! ! D20 D(1,2,13,15) 62.4946 -DE/DX = -0.0003 ! ! D21 D(1,2,13,16) -177.8799 -DE/DX = -0.0003 ! ! D22 D(3,2,13,14) 173.51 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -66.4687 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 53.1567 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.5409 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 177.5622 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -62.8124 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) -179.8892 -DE/DX = -0.0007 ! ! D29 D(2,3,4,6) -60.4603 -DE/DX = -0.0007 ! ! D30 D(2,3,4,7) 60.7026 -DE/DX = -0.0007 ! ! D31 D(11,3,4,5) -58.131 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 61.2979 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) -177.5392 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 55.6758 -DE/DX = 0.0004 ! ! D35 D(12,3,4,6) 175.1047 -DE/DX = 0.0004 ! ! D36 D(12,3,4,7) -63.7324 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933497 RMS(Int)= 0.00630619 Iteration 2 RMS(Cart)= 0.00005456 RMS(Int)= 0.00630611 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630611 Iteration 1 RMS(Cart)= 0.00623935 RMS(Int)= 0.00421887 Iteration 2 RMS(Cart)= 0.00417148 RMS(Int)= 0.00466249 Iteration 3 RMS(Cart)= 0.00278917 RMS(Int)= 0.00536430 Iteration 4 RMS(Cart)= 0.00186505 RMS(Int)= 0.00595418 Iteration 5 RMS(Cart)= 0.00124718 RMS(Int)= 0.00638743 Iteration 6 RMS(Cart)= 0.00083404 RMS(Int)= 0.00669102 Iteration 7 RMS(Cart)= 0.00055777 RMS(Int)= 0.00689941 Iteration 8 RMS(Cart)= 0.00037303 RMS(Int)= 0.00704094 Iteration 9 RMS(Cart)= 0.00024947 RMS(Int)= 0.00713650 Iteration 10 RMS(Cart)= 0.00016685 RMS(Int)= 0.00720081 Iteration 11 RMS(Cart)= 0.00011159 RMS(Int)= 0.00724398 Iteration 12 RMS(Cart)= 0.00007463 RMS(Int)= 0.00727293 Iteration 13 RMS(Cart)= 0.00004991 RMS(Int)= 0.00729233 Iteration 14 RMS(Cart)= 0.00003338 RMS(Int)= 0.00730531 Iteration 15 RMS(Cart)= 0.00002232 RMS(Int)= 0.00731400 Iteration 16 RMS(Cart)= 0.00001493 RMS(Int)= 0.00731982 Iteration 17 RMS(Cart)= 0.00000999 RMS(Int)= 0.00732371 Iteration 18 RMS(Cart)= 0.00000668 RMS(Int)= 0.00732631 Iteration 19 RMS(Cart)= 0.00000447 RMS(Int)= 0.00732805 Iteration 20 RMS(Cart)= 0.00000299 RMS(Int)= 0.00732922 Iteration 21 RMS(Cart)= 0.00000200 RMS(Int)= 0.00733000 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00733052 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00733087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142954 -0.156162 -0.074710 2 6 0 0.033219 -0.072936 1.446523 3 6 0 1.505229 -0.136717 1.953465 4 6 0 2.611321 0.196094 0.947961 5 1 0 3.589970 0.127264 1.429476 6 1 0 2.612738 -0.494151 0.102502 7 1 0 2.516860 1.209797 0.548895 8 1 0 -1.201565 -0.073450 -0.334662 9 1 0 0.387074 0.644330 -0.593073 10 1 0 0.216396 -1.109480 -0.475159 11 1 0 1.683253 -1.141522 2.354299 12 1 0 1.612994 0.539272 2.806600 13 6 0 -0.818312 -1.153692 2.119833 14 1 0 -1.874848 -1.051753 1.857830 15 1 0 -0.492084 -2.152432 1.812000 16 1 0 -0.737598 -1.100661 3.209015 17 1 0 -0.370262 0.896580 1.764762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533661 0.000000 3 C 2.613500 1.558163 0.000000 4 C 2.959049 2.639612 1.531418 0.000000 5 H 4.034554 3.562421 2.165731 1.092863 0.000000 6 H 2.781992 2.939002 2.186412 1.091440 1.761250 7 H 3.054397 2.935917 2.193014 1.093513 1.760360 8 H 1.093194 2.167329 3.544893 4.031858 5.109920 9 H 1.091062 2.190807 2.888798 2.742804 3.823167 10 H 1.094673 2.191083 2.916432 3.076599 4.066716 11 H 3.194692 2.165306 1.096356 2.151352 2.469957 12 H 3.445131 2.172624 1.093806 2.137514 2.444310 13 C 2.503436 1.531824 2.541802 3.867504 4.642239 14 H 2.745223 2.183570 3.503050 4.744544 5.606943 15 H 2.768873 2.175735 2.841194 3.986636 4.691109 16 H 3.468217 2.180999 2.745154 4.243725 4.837603 17 H 2.131570 1.097285 2.149599 3.169808 4.048172 6 7 8 9 10 6 H 0.000000 7 H 1.764058 0.000000 8 H 3.862255 4.031635 0.000000 9 H 2.594907 2.481900 1.762316 0.000000 10 H 2.540625 3.423430 1.761736 1.766036 0.000000 11 H 2.520640 3.079463 4.085765 3.681895 3.187246 12 H 3.062612 2.522659 4.262006 3.615479 3.929225 13 C 4.034442 4.379189 2.708939 3.470690 2.794022 14 H 4.850827 5.110286 2.493473 3.741646 3.133604 15 H 3.913081 4.685485 3.071431 3.791988 2.611664 16 H 4.609016 4.796452 3.718612 4.331945 3.805696 17 H 3.687211 3.148318 2.457561 2.489291 3.063608 11 12 13 14 15 11 H 0.000000 12 H 1.742005 0.000000 13 C 2.512559 3.041220 0.000000 14 H 3.593693 3.949249 1.093301 0.000000 15 H 2.459293 3.558912 1.094837 1.767946 0.000000 16 H 2.567631 2.894236 1.093456 1.766757 1.765829 17 H 2.952684 2.268568 2.128483 2.463422 3.051811 16 17 16 H 0.000000 17 H 2.491943 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1582747 3.4217640 2.5851522 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1122395879 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003676 -0.005538 -0.002860 Rot= 0.999999 0.000901 0.000342 -0.000352 Ang= 0.12 deg. 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. SCF Done: E(RB3LYP) = -197.827621503 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744949 -0.000206685 -0.000211617 2 6 -0.001183976 0.002913820 0.000112088 3 6 -0.000337982 -0.003048580 -0.000856086 4 6 -0.000402754 0.000585424 0.000002429 5 1 0.000007954 -0.000010591 -0.000038867 6 1 0.000271722 0.000062769 -0.000347366 7 1 -0.000491241 -0.000052590 0.000262977 8 1 0.000140710 0.000068038 0.000098924 9 1 0.000067659 0.000054252 -0.000567906 10 1 0.000205820 0.000025285 0.000447238 11 1 0.001592761 0.000065240 -0.001582157 12 1 -0.001758139 -0.000735763 0.001284209 13 6 0.000286115 0.000168733 0.002943327 14 1 0.000134921 0.000086285 0.000032445 15 1 0.000051136 0.000135763 -0.000027915 16 1 -0.000255992 -0.000316614 0.000278346 17 1 -0.000073663 0.000205215 -0.001830069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048580 RMS 0.000966006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002916313 RMS 0.000804320 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 6 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00298 0.00353 0.01259 0.03568 Eigenvalues --- 0.04205 0.04619 0.04988 0.05216 0.05300 Eigenvalues --- 0.05453 0.05488 0.05523 0.05540 0.08651 Eigenvalues --- 0.11218 0.12209 0.14591 0.15411 0.15926 Eigenvalues --- 0.15952 0.16018 0.16046 0.16300 0.16675 Eigenvalues --- 0.17022 0.18069 0.23785 0.27043 0.28203 Eigenvalues --- 0.30018 0.30628 0.34238 0.34504 0.34715 Eigenvalues --- 0.34788 0.34812 0.34839 0.34848 0.34938 Eigenvalues --- 0.35074 0.35211 0.35525 0.357411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.67904761D-04 EMin= 2.58255562D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02572796 RMS(Int)= 0.00037821 Iteration 2 RMS(Cart)= 0.00044409 RMS(Int)= 0.00008719 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008719 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000250 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89820 -0.00001 0.00000 0.00021 0.00021 2.89841 R2 2.06584 -0.00015 0.00000 -0.00020 -0.00020 2.06564 R3 2.06181 0.00034 0.00000 -0.00022 -0.00022 2.06158 R4 2.06863 -0.00012 0.00000 0.00019 0.00019 2.06882 R5 2.94450 -0.00134 0.00000 -0.00564 -0.00564 2.93886 R6 2.89473 0.00125 0.00000 -0.00069 -0.00069 2.89404 R7 2.07357 -0.00032 0.00000 0.00071 0.00071 2.07428 R8 2.89396 -0.00023 0.00000 -0.00095 -0.00095 2.89301 R9 2.07181 -0.00038 0.00000 0.00112 0.00112 2.07293 R10 2.06699 0.00037 0.00000 -0.00013 -0.00013 2.06687 R11 2.06521 -0.00001 0.00000 -0.00015 -0.00015 2.06506 R12 2.06252 0.00023 0.00000 -0.00026 -0.00026 2.06227 R13 2.06644 -0.00010 0.00000 0.00046 0.00046 2.06690 R14 2.06604 -0.00013 0.00000 -0.00052 -0.00052 2.06551 R15 2.06894 -0.00010 0.00000 -0.00003 -0.00003 2.06891 R16 2.06633 0.00024 0.00000 0.00009 0.00009 2.06642 A1 1.92090 -0.00008 0.00000 0.00032 0.00032 1.92122 A2 1.95587 0.00080 0.00000 -0.00039 -0.00039 1.95548 A3 1.95239 -0.00080 0.00000 -0.00107 -0.00107 1.95133 A4 1.87752 -0.00022 0.00000 0.00016 0.00016 1.87768 A5 1.87213 0.00035 0.00000 0.00036 0.00036 1.87248 A6 1.88144 -0.00005 0.00000 0.00070 0.00070 1.88214 A7 2.01419 -0.00215 0.00000 -0.01015 -0.01037 2.00382 A8 1.91117 0.00292 0.00000 0.03302 0.03311 1.94429 A9 1.86856 -0.00029 0.00000 -0.02191 -0.02202 1.84654 A10 1.93186 -0.00124 0.00000 -0.00328 -0.00330 1.92856 A11 1.86417 0.00146 0.00000 0.00062 0.00042 1.86459 A12 1.86659 -0.00064 0.00000 0.00049 0.00067 1.86726 A13 2.04859 -0.00137 0.00000 -0.00258 -0.00278 2.04581 A14 1.88585 0.00165 0.00000 0.00008 -0.00018 1.88567 A15 1.89815 -0.00096 0.00000 -0.00229 -0.00248 1.89567 A16 1.89858 -0.00047 0.00000 -0.02607 -0.02608 1.87250 A17 1.88246 0.00138 0.00000 0.03112 0.03118 1.91365 A18 1.83926 -0.00014 0.00000 -0.00008 0.00016 1.83941 A19 1.92176 0.00012 0.00000 0.00128 0.00128 1.92304 A20 1.95207 0.00069 0.00000 -0.00043 -0.00043 1.95164 A21 1.95917 -0.00093 0.00000 -0.00085 -0.00085 1.95832 A22 1.87581 -0.00023 0.00000 -0.00017 -0.00017 1.87564 A23 1.87186 0.00031 0.00000 -0.00023 -0.00023 1.87163 A24 1.87935 0.00005 0.00000 0.00041 0.00041 1.87976 A25 1.94559 -0.00020 0.00000 -0.00112 -0.00112 1.94447 A26 1.93305 -0.00024 0.00000 -0.00035 -0.00035 1.93270 A27 1.94183 0.00068 0.00000 -0.00012 -0.00012 1.94171 A28 1.88139 0.00013 0.00000 0.00060 0.00060 1.88199 A29 1.88128 -0.00021 0.00000 0.00059 0.00059 1.88187 A30 1.87792 -0.00017 0.00000 0.00050 0.00050 1.87841 D1 -3.11217 -0.00051 0.00000 0.00385 0.00377 -3.10839 D2 0.97769 0.00039 0.00000 -0.01152 -0.01160 0.96609 D3 -1.03999 -0.00019 0.00000 -0.01711 -0.01695 -1.05694 D4 -1.02372 -0.00032 0.00000 0.00401 0.00393 -1.01979 D5 3.06613 0.00057 0.00000 -0.01136 -0.01144 3.05469 D6 1.04845 -0.00000 0.00000 -0.01695 -0.01679 1.03166 D7 1.09161 -0.00039 0.00000 0.00388 0.00380 1.09541 D8 -1.10172 0.00051 0.00000 -0.01149 -0.01157 -1.11329 D9 -3.11940 -0.00007 0.00000 -0.01708 -0.01692 -3.13632 D10 0.34906 0.00039 0.00000 0.00000 0.00001 0.34907 D11 -1.80418 0.00064 0.00000 0.03684 0.03686 -1.76732 D12 2.49091 0.00044 0.00000 0.03805 0.03803 2.52894 D13 2.53173 0.00161 0.00000 0.03416 0.03410 2.56583 D14 0.37848 0.00186 0.00000 0.07099 0.07096 0.44944 D15 -1.60961 0.00166 0.00000 0.07221 0.07212 -1.53749 D16 -1.72554 0.00104 0.00000 0.03338 0.03342 -1.69212 D17 2.40440 0.00129 0.00000 0.07021 0.07027 2.47468 D18 0.41631 0.00109 0.00000 0.07143 0.07144 0.48775 D19 -1.01092 -0.00072 0.00000 0.00477 0.00478 -1.00613 D20 1.08383 -0.00084 0.00000 0.00455 0.00456 1.08839 D21 -3.11148 -0.00077 0.00000 0.00487 0.00488 -3.10660 D22 3.03244 0.00080 0.00000 -0.00465 -0.00473 3.02772 D23 -1.15600 0.00067 0.00000 -0.00487 -0.00495 -1.16095 D24 0.93188 0.00074 0.00000 -0.00455 -0.00463 0.92725 D25 1.00802 0.00008 0.00000 -0.00395 -0.00388 1.00414 D26 3.10277 -0.00005 0.00000 -0.00417 -0.00410 3.09867 D27 -1.09254 0.00002 0.00000 -0.00385 -0.00379 -1.09632 D28 3.12916 -0.00078 0.00000 0.00835 0.00834 3.13750 D29 -1.06963 -0.00055 0.00000 0.00871 0.00870 -1.06093 D30 1.04513 -0.00065 0.00000 0.00832 0.00831 1.05345 D31 -1.00727 0.00004 0.00000 -0.01532 -0.01518 -1.02245 D32 1.07714 0.00027 0.00000 -0.01496 -0.01482 1.06231 D33 -3.09129 0.00017 0.00000 -0.01535 -0.01521 -3.10650 D34 0.97930 0.00035 0.00000 -0.01252 -0.01265 0.96666 D35 3.06371 0.00058 0.00000 -0.01216 -0.01229 3.05142 D36 -1.10472 0.00048 0.00000 -0.01254 -0.01267 -1.11740 Item Value Threshold Converged? Maximum Force 0.003085 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.090920 0.001800 NO RMS Displacement 0.025771 0.001200 NO Predicted change in Energy=-3.442948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126911 -0.157598 -0.083148 2 6 0 0.030433 -0.085651 1.440833 3 6 0 1.499148 -0.144586 1.948743 4 6 0 2.601500 0.204545 0.945431 5 1 0 3.582164 0.130555 1.421878 6 1 0 2.600951 -0.473144 0.090047 7 1 0 2.503579 1.224188 0.561974 8 1 0 -1.182338 -0.076138 -0.355688 9 1 0 0.407086 0.648482 -0.588362 10 1 0 0.240595 -1.107118 -0.485488 11 1 0 1.694382 -1.163122 2.306187 12 1 0 1.589252 0.495053 2.831358 13 6 0 -0.822294 -1.147474 2.141370 14 1 0 -1.879157 -1.045375 1.881919 15 1 0 -0.502049 -2.153931 1.853067 16 1 0 -0.735728 -1.071249 3.228770 17 1 0 -0.369182 0.892945 1.736664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533770 0.000000 3 C 2.602464 1.555176 0.000000 4 C 2.938256 2.634393 1.530917 0.000000 5 H 4.013150 3.558357 2.166159 1.092784 0.000000 6 H 2.751508 2.929563 2.185560 1.091304 1.760967 7 H 3.040558 2.933347 2.192157 1.093755 1.760345 8 H 1.093088 2.167577 3.536305 4.011126 5.089494 9 H 1.090944 2.190537 2.873753 2.713864 3.793473 10 H 1.094772 2.190496 2.904463 3.056446 4.041777 11 H 3.168139 2.162986 1.096950 2.131908 2.453431 12 H 3.444635 2.168108 1.093739 2.160037 2.468033 13 C 2.532171 1.531458 2.536135 3.870477 4.642227 14 H 2.778490 2.182237 3.496975 4.745061 5.605397 15 H 2.806244 2.175145 2.837501 4.002278 4.699532 16 H 3.489158 2.180625 2.737124 4.240092 4.832534 17 H 2.115195 1.097661 2.147582 3.150381 4.036517 6 7 8 9 10 6 H 0.000000 7 H 1.764407 0.000000 8 H 3.830088 4.014840 0.000000 9 H 2.555646 2.459673 1.762237 0.000000 10 H 2.510865 3.413687 1.761961 1.766474 0.000000 11 H 2.491830 3.065343 4.067263 3.649309 3.148028 12 H 3.078266 2.552985 4.262069 3.621538 3.922663 13 C 4.047376 4.379578 2.740929 3.491170 2.834033 14 H 4.858974 5.108967 2.536112 3.768070 3.178329 15 H 3.944857 4.702384 3.107831 3.826307 2.667616 16 H 4.619821 4.782671 3.746738 4.339816 3.840600 17 H 3.660498 3.121278 2.445053 2.463352 3.051236 11 12 13 14 15 11 H 0.000000 12 H 1.742527 0.000000 13 C 2.522115 2.998255 0.000000 14 H 3.600562 3.912060 1.093023 0.000000 15 H 2.451801 3.513931 1.094820 1.768094 0.000000 16 H 2.600968 2.831390 1.093501 1.766949 1.766173 17 H 2.968176 2.278626 2.128945 2.461342 3.051993 16 17 16 H 0.000000 17 H 2.493751 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1305358 3.4409891 2.5852847 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2008826664 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001341 -0.006870 -0.001185 Rot= 1.000000 0.000935 0.000101 -0.000315 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.827953713 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259566 -0.004018947 0.000505596 2 6 0.000046460 0.007460442 0.000151662 3 6 0.000290646 -0.007530621 -0.001532270 4 6 -0.000092760 0.003997269 0.001196779 5 1 0.000037521 0.000010196 0.000048963 6 1 -0.000014639 0.000011996 0.000006184 7 1 -0.000036822 -0.000048132 -0.000029302 8 1 -0.000060398 -0.000018057 -0.000031662 9 1 0.000022894 -0.000025905 0.000001975 10 1 0.000038245 -0.000012527 -0.000061159 11 1 0.000086697 0.000119552 -0.000144853 12 1 0.000126800 0.000102988 0.000053040 13 6 -0.000018467 0.000021428 -0.000178773 14 1 -0.000173355 -0.000080617 0.000065007 15 1 -0.000066991 -0.000001244 0.000035108 16 1 -0.000009280 -0.000034456 -0.000025104 17 1 0.000083016 0.000046637 -0.000061189 ------------------------------------------------------------------- Cartesian Forces: Max 0.007530621 RMS 0.001708724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003544696 RMS 0.000685785 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 6 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.32D-04 DEPred=-3.44D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.0735D+00 5.3346D-01 Trust test= 9.65D-01 RLast= 1.78D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00298 0.00353 0.01292 0.03528 Eigenvalues --- 0.04231 0.04674 0.04950 0.05224 0.05302 Eigenvalues --- 0.05457 0.05491 0.05523 0.05540 0.08639 Eigenvalues --- 0.11223 0.12174 0.14603 0.15351 0.15947 Eigenvalues --- 0.15973 0.16023 0.16051 0.16326 0.16766 Eigenvalues --- 0.17077 0.18296 0.23900 0.27057 0.28244 Eigenvalues --- 0.29909 0.30823 0.34224 0.34498 0.34717 Eigenvalues --- 0.34788 0.34812 0.34839 0.34848 0.34942 Eigenvalues --- 0.35081 0.35211 0.35546 0.357361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.23245378D-06 EMin= 2.57472817D-03 Quartic linear search produced a step of -0.00642. Iteration 1 RMS(Cart)= 0.00281006 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89841 -0.00019 -0.00000 -0.00066 -0.00066 2.89774 R2 2.06564 0.00007 0.00000 0.00019 0.00019 2.06583 R3 2.06158 -0.00001 0.00000 -0.00002 -0.00001 2.06157 R4 2.06882 0.00005 -0.00000 0.00016 0.00016 2.06898 R5 2.93886 0.00037 0.00004 0.00138 0.00142 2.94027 R6 2.89404 0.00017 0.00000 0.00027 0.00027 2.89431 R7 2.07428 -0.00001 -0.00000 0.00000 0.00000 2.07428 R8 2.89301 0.00003 0.00001 0.00006 0.00007 2.89308 R9 2.07293 -0.00014 -0.00001 -0.00038 -0.00038 2.07255 R10 2.06687 0.00011 0.00000 0.00031 0.00031 2.06717 R11 2.06506 0.00005 0.00000 0.00012 0.00012 2.06518 R12 2.06227 -0.00001 0.00000 0.00003 0.00003 2.06229 R13 2.06690 -0.00003 -0.00000 -0.00010 -0.00011 2.06679 R14 2.06551 0.00014 0.00000 0.00041 0.00042 2.06593 R15 2.06891 -0.00003 0.00000 -0.00006 -0.00006 2.06885 R16 2.06642 -0.00003 -0.00000 -0.00004 -0.00004 2.06638 A1 1.92122 0.00002 -0.00000 0.00040 0.00040 1.92162 A2 1.95548 -0.00002 0.00000 -0.00015 -0.00014 1.95534 A3 1.95133 0.00005 0.00001 0.00034 0.00034 1.95167 A4 1.87768 0.00001 -0.00000 0.00010 0.00010 1.87778 A5 1.87248 -0.00003 -0.00000 -0.00011 -0.00011 1.87237 A6 1.88214 -0.00004 -0.00000 -0.00061 -0.00061 1.88153 A7 2.00382 0.00043 0.00007 -0.00057 -0.00050 2.00331 A8 1.94429 -0.00170 -0.00021 -0.00022 -0.00043 1.94386 A9 1.84654 0.00118 0.00014 -0.00044 -0.00030 1.84624 A10 1.92856 0.00028 0.00002 0.00135 0.00137 1.92994 A11 1.86459 -0.00008 -0.00000 -0.00096 -0.00096 1.86363 A12 1.86726 -0.00003 -0.00000 0.00081 0.00080 1.86806 A13 2.04581 0.00020 0.00002 0.00058 0.00060 2.04641 A14 1.88567 -0.00001 0.00000 0.00047 0.00048 1.88614 A15 1.89567 0.00007 0.00002 0.00037 0.00039 1.89606 A16 1.87250 0.00126 0.00017 -0.00147 -0.00131 1.87120 A17 1.91365 -0.00153 -0.00020 -0.00066 -0.00086 1.91278 A18 1.83941 0.00004 -0.00000 0.00074 0.00074 1.84015 A19 1.92304 -0.00002 -0.00001 -0.00005 -0.00006 1.92298 A20 1.95164 -0.00001 0.00000 -0.00002 -0.00002 1.95162 A21 1.95832 -0.00001 0.00001 -0.00002 -0.00001 1.95831 A22 1.87564 0.00003 0.00000 0.00027 0.00027 1.87591 A23 1.87163 0.00003 0.00000 0.00021 0.00021 1.87184 A24 1.87976 -0.00001 -0.00000 -0.00038 -0.00038 1.87938 A25 1.94447 0.00018 0.00001 0.00118 0.00119 1.94566 A26 1.93270 0.00006 0.00000 0.00038 0.00039 1.93309 A27 1.94171 -0.00001 0.00000 -0.00003 -0.00003 1.94169 A28 1.88199 -0.00011 -0.00000 -0.00053 -0.00053 1.88146 A29 1.88187 -0.00009 -0.00000 -0.00060 -0.00060 1.88127 A30 1.87841 -0.00005 -0.00000 -0.00051 -0.00051 1.87790 D1 -3.10839 -0.00056 -0.00002 -0.00131 -0.00134 -3.10973 D2 0.96609 0.00016 0.00007 -0.00252 -0.00244 0.96365 D3 -1.05694 0.00038 0.00011 -0.00311 -0.00301 -1.05995 D4 -1.01979 -0.00054 -0.00003 -0.00101 -0.00103 -1.02082 D5 3.05469 0.00018 0.00007 -0.00221 -0.00214 3.05255 D6 1.03166 0.00039 0.00011 -0.00281 -0.00270 1.02896 D7 1.09541 -0.00057 -0.00002 -0.00166 -0.00168 1.09373 D8 -1.11329 0.00015 0.00007 -0.00286 -0.00279 -1.11608 D9 -3.13632 0.00036 0.00011 -0.00346 -0.00335 -3.13967 D10 0.34907 0.00354 -0.00000 0.00000 -0.00000 0.34907 D11 -1.76732 0.00175 -0.00024 0.00116 0.00093 -1.76639 D12 2.52894 0.00167 -0.00024 -0.00013 -0.00038 2.52856 D13 2.56583 0.00181 -0.00022 0.00040 0.00018 2.56601 D14 0.44944 0.00002 -0.00046 0.00156 0.00111 0.45055 D15 -1.53749 -0.00006 -0.00046 0.00027 -0.00019 -1.53769 D16 -1.69212 0.00188 -0.00021 0.00152 0.00130 -1.69082 D17 2.47468 0.00009 -0.00045 0.00268 0.00223 2.47690 D18 0.48775 0.00001 -0.00046 0.00139 0.00093 0.48867 D19 -1.00613 -0.00037 -0.00003 -0.00514 -0.00517 -1.01130 D20 1.08839 -0.00035 -0.00003 -0.00476 -0.00479 1.08360 D21 -3.10660 -0.00037 -0.00003 -0.00516 -0.00519 -3.11179 D22 3.02772 0.00018 0.00003 -0.00529 -0.00526 3.02246 D23 -1.16095 0.00020 0.00003 -0.00491 -0.00488 -1.16582 D24 0.92725 0.00018 0.00003 -0.00532 -0.00528 0.92196 D25 1.00414 0.00014 0.00002 -0.00531 -0.00528 0.99886 D26 3.09867 0.00016 0.00003 -0.00493 -0.00490 3.09376 D27 -1.09632 0.00014 0.00002 -0.00533 -0.00531 -1.10163 D28 3.13750 -0.00075 -0.00005 -0.00429 -0.00435 3.13315 D29 -1.06093 -0.00074 -0.00006 -0.00400 -0.00405 -1.06498 D30 1.05345 -0.00076 -0.00005 -0.00452 -0.00457 1.04888 D31 -1.02245 0.00038 0.00010 -0.00444 -0.00435 -1.02680 D32 1.06231 0.00039 0.00010 -0.00415 -0.00406 1.05826 D33 -3.10650 0.00036 0.00010 -0.00467 -0.00457 -3.11107 D34 0.96666 0.00033 0.00008 -0.00469 -0.00461 0.96205 D35 3.05142 0.00034 0.00008 -0.00439 -0.00431 3.04710 D36 -1.11740 0.00031 0.00008 -0.00491 -0.00483 -1.12223 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.010878 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-2.100331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126931 -0.157930 -0.082619 2 6 0 0.030120 -0.085979 1.441040 3 6 0 1.499736 -0.144563 1.948683 4 6 0 2.602308 0.204776 0.945630 5 1 0 3.582630 0.135122 1.423575 6 1 0 2.604607 -0.475358 0.092172 7 1 0 2.501707 1.222824 0.558802 8 1 0 -1.182455 -0.078173 -0.355692 9 1 0 0.406095 0.648968 -0.587536 10 1 0 0.242411 -1.106608 -0.485489 11 1 0 1.696121 -1.162988 2.305186 12 1 0 1.590489 0.495357 2.831229 13 6 0 -0.823893 -1.147365 2.140984 14 1 0 -1.881722 -1.042097 1.885837 15 1 0 -0.507806 -2.154076 1.849119 16 1 0 -0.733685 -1.074799 3.228318 17 1 0 -0.368302 0.893271 1.736317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533420 0.000000 3 C 2.602386 1.555926 0.000000 4 C 2.938979 2.635549 1.530953 0.000000 5 H 4.014392 3.559426 2.166197 1.092847 0.000000 6 H 2.755469 2.932412 2.185589 1.091319 1.761206 7 H 3.037703 2.932584 2.192136 1.093699 1.760490 8 H 1.093188 2.167635 3.536764 4.012222 5.090905 9 H 1.090936 2.190119 2.873699 2.715006 3.794599 10 H 1.094855 2.190494 2.903720 3.055641 4.042707 11 H 3.167850 2.163852 1.096746 2.130809 2.453822 12 H 3.444826 2.169177 1.093902 2.159560 2.465743 13 C 2.531629 1.531601 2.538080 3.872469 4.645094 14 H 2.781342 2.183380 3.499111 4.748179 5.608803 15 H 2.803797 2.175528 2.842232 4.006655 4.706717 16 H 3.488711 2.180718 2.736965 4.239909 4.832348 17 H 2.114666 1.097661 2.147502 3.150196 4.035153 6 7 8 9 10 6 H 0.000000 7 H 1.764130 0.000000 8 H 3.834081 4.012722 0.000000 9 H 2.561165 2.456622 1.762378 0.000000 10 H 2.512397 3.408990 1.762035 1.766140 0.000000 11 H 2.489098 3.064462 4.067344 3.648998 3.147113 12 H 3.077849 2.554105 4.263170 3.621373 3.922273 13 C 4.050165 4.379579 2.739548 3.490630 2.834965 14 H 4.864727 5.109338 2.538223 3.769798 3.184225 15 H 3.948680 4.703779 3.102533 3.824860 2.666535 16 H 4.619409 4.782588 3.746970 4.339494 3.840070 17 H 3.662587 3.119630 2.446027 2.461638 3.051050 11 12 13 14 15 11 H 0.000000 12 H 1.742983 0.000000 13 C 2.525407 3.000703 0.000000 14 H 3.604362 3.913282 1.093244 0.000000 15 H 2.459176 3.519500 1.094789 1.767906 0.000000 16 H 2.600752 2.832818 1.093480 1.766723 1.765801 17 H 2.968781 2.279042 2.129675 2.461391 3.052624 16 17 16 H 0.000000 17 H 2.496573 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1350735 3.4374312 2.5837509 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1723785150 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000069 -0.000039 0.000019 Rot= 1.000000 0.000006 0.000035 0.000023 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.827955659 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234571 -0.004046507 0.000248513 2 6 0.000276303 0.007517363 0.000205566 3 6 0.000136592 -0.007506875 -0.001533052 4 6 -0.000199647 0.004031200 0.001073387 5 1 -0.000010186 -0.000007369 0.000019823 6 1 -0.000006573 0.000001196 0.000005636 7 1 0.000002775 0.000005855 -0.000010296 8 1 -0.000001567 -0.000003999 -0.000005416 9 1 0.000005590 0.000003605 -0.000013455 10 1 -0.000001924 -0.000002766 -0.000004044 11 1 -0.000013255 0.000012815 0.000008364 12 1 0.000014561 -0.000008402 0.000000721 13 6 0.000027674 0.000020826 -0.000007081 14 1 0.000007089 0.000002145 -0.000007687 15 1 0.000000534 -0.000003239 0.000003865 16 1 -0.000012213 -0.000005458 0.000007385 17 1 0.000008816 -0.000010390 0.000007770 ------------------------------------------------------------------- Cartesian Forces: Max 0.007517363 RMS 0.001710915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003545190 RMS 0.000680879 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 6 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.95D-06 DEPred=-2.10D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.0735D+00 6.6218D-02 Trust test= 9.27D-01 RLast= 2.21D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00263 0.00302 0.00355 0.01289 0.03526 Eigenvalues --- 0.04257 0.04661 0.04947 0.05221 0.05310 Eigenvalues --- 0.05465 0.05484 0.05527 0.05537 0.08502 Eigenvalues --- 0.11211 0.12184 0.14593 0.15298 0.15832 Eigenvalues --- 0.15975 0.16040 0.16079 0.16335 0.16654 Eigenvalues --- 0.17101 0.18334 0.24247 0.27157 0.28122 Eigenvalues --- 0.29772 0.32009 0.34115 0.34470 0.34706 Eigenvalues --- 0.34786 0.34810 0.34832 0.34847 0.34962 Eigenvalues --- 0.35123 0.35216 0.35703 0.358371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.35485827D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90549 0.09451 Iteration 1 RMS(Cart)= 0.00037162 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89774 -0.00001 0.00006 -0.00010 -0.00003 2.89771 R2 2.06583 0.00000 -0.00002 0.00002 0.00001 2.06583 R3 2.06157 0.00001 0.00000 0.00003 0.00003 2.06160 R4 2.06898 0.00000 -0.00001 0.00002 0.00001 2.06898 R5 2.94027 -0.00008 -0.00013 -0.00017 -0.00030 2.93997 R6 2.89431 -0.00002 -0.00003 -0.00002 -0.00005 2.89426 R7 2.07428 -0.00001 -0.00000 -0.00002 -0.00002 2.07425 R8 2.89308 0.00005 -0.00001 0.00019 0.00019 2.89327 R9 2.07255 -0.00001 0.00004 -0.00007 -0.00003 2.07252 R10 2.06717 -0.00000 -0.00003 0.00003 0.00000 2.06718 R11 2.06518 -0.00000 -0.00001 0.00001 0.00000 2.06518 R12 2.06229 -0.00000 -0.00000 -0.00001 -0.00001 2.06228 R13 2.06679 0.00001 0.00001 0.00001 0.00002 2.06681 R14 2.06593 -0.00001 -0.00004 0.00003 -0.00001 2.06592 R15 2.06885 0.00000 0.00001 -0.00001 -0.00000 2.06885 R16 2.06638 0.00001 0.00000 0.00001 0.00001 2.06639 A1 1.92162 0.00000 -0.00004 0.00005 0.00001 1.92163 A2 1.95534 0.00001 0.00001 0.00008 0.00009 1.95543 A3 1.95167 -0.00000 -0.00003 0.00002 -0.00001 1.95166 A4 1.87778 -0.00001 -0.00001 0.00001 0.00000 1.87778 A5 1.87237 -0.00001 0.00001 -0.00007 -0.00006 1.87231 A6 1.88153 -0.00001 0.00006 -0.00010 -0.00004 1.88149 A7 2.00331 0.00046 0.00005 -0.00001 0.00003 2.00335 A8 1.94386 -0.00154 0.00004 -0.00008 -0.00004 1.94382 A9 1.84624 0.00115 0.00003 0.00002 0.00005 1.84629 A10 1.92994 0.00006 -0.00013 0.00014 0.00001 1.92995 A11 1.86363 0.00001 0.00009 -0.00012 -0.00003 1.86360 A12 1.86806 -0.00005 -0.00008 0.00005 -0.00003 1.86803 A13 2.04641 -0.00001 -0.00006 0.00000 -0.00005 2.04635 A14 1.88614 -0.00004 -0.00005 0.00003 -0.00002 1.88612 A15 1.89606 0.00008 -0.00004 0.00020 0.00016 1.89623 A16 1.87120 0.00143 0.00012 -0.00004 0.00009 1.87128 A17 1.91278 -0.00139 0.00008 -0.00016 -0.00008 1.91270 A18 1.84015 -0.00003 -0.00007 -0.00004 -0.00011 1.84004 A19 1.92298 -0.00003 0.00001 -0.00021 -0.00020 1.92278 A20 1.95162 -0.00001 0.00000 -0.00005 -0.00005 1.95157 A21 1.95831 0.00002 0.00000 0.00012 0.00012 1.95843 A22 1.87591 0.00002 -0.00003 0.00008 0.00005 1.87597 A23 1.87184 0.00001 -0.00002 0.00009 0.00007 1.87192 A24 1.87938 -0.00000 0.00004 -0.00003 0.00001 1.87939 A25 1.94566 -0.00002 -0.00011 0.00000 -0.00011 1.94555 A26 1.93309 0.00000 -0.00004 0.00006 0.00003 1.93311 A27 1.94169 0.00002 0.00000 0.00011 0.00011 1.94180 A28 1.88146 0.00000 0.00005 -0.00006 -0.00001 1.88145 A29 1.88127 -0.00000 0.00006 -0.00007 -0.00001 1.88125 A30 1.87790 -0.00001 0.00005 -0.00006 -0.00001 1.87789 D1 -3.10973 -0.00064 0.00013 -0.00001 0.00012 -3.10961 D2 0.96365 0.00023 0.00023 -0.00013 0.00010 0.96375 D3 -1.05995 0.00040 0.00028 -0.00015 0.00013 -1.05981 D4 -1.02082 -0.00063 0.00010 0.00009 0.00019 -1.02064 D5 3.05255 0.00023 0.00020 -0.00003 0.00017 3.05273 D6 1.02896 0.00041 0.00026 -0.00005 0.00020 1.02916 D7 1.09373 -0.00063 0.00016 0.00003 0.00019 1.09392 D8 -1.11608 0.00023 0.00026 -0.00008 0.00018 -1.11590 D9 -3.13967 0.00041 0.00032 -0.00011 0.00021 -3.13946 D10 0.34907 0.00355 0.00000 0.00000 0.00000 0.34907 D11 -1.76639 0.00169 -0.00009 0.00003 -0.00006 -1.76645 D12 2.52856 0.00170 0.00004 -0.00005 -0.00001 2.52855 D13 2.56601 0.00187 -0.00002 0.00000 -0.00002 2.56599 D14 0.45055 0.00002 -0.00010 0.00003 -0.00008 0.45047 D15 -1.53769 0.00002 0.00002 -0.00005 -0.00003 -1.53771 D16 -1.69082 0.00185 -0.00012 0.00007 -0.00006 -1.69088 D17 2.47690 -0.00000 -0.00021 0.00009 -0.00012 2.47678 D18 0.48867 0.00001 -0.00009 0.00002 -0.00007 0.48860 D19 -1.01130 -0.00036 0.00049 0.00055 0.00104 -1.01026 D20 1.08360 -0.00037 0.00045 0.00052 0.00097 1.08457 D21 -3.11179 -0.00036 0.00049 0.00056 0.00105 -3.11074 D22 3.02246 0.00020 0.00050 0.00052 0.00101 3.02347 D23 -1.16582 0.00019 0.00046 0.00049 0.00095 -1.16488 D24 0.92196 0.00020 0.00050 0.00053 0.00103 0.92299 D25 0.99886 0.00018 0.00050 0.00055 0.00105 0.99991 D26 3.09376 0.00017 0.00046 0.00052 0.00099 3.09475 D27 -1.10163 0.00018 0.00050 0.00056 0.00107 -1.10057 D28 3.13315 -0.00073 0.00041 -0.00047 -0.00005 3.13310 D29 -1.06498 -0.00073 0.00038 -0.00054 -0.00016 -1.06514 D30 1.04888 -0.00073 0.00043 -0.00052 -0.00009 1.04878 D31 -1.02680 0.00035 0.00041 -0.00046 -0.00005 -1.02684 D32 1.05826 0.00035 0.00038 -0.00053 -0.00015 1.05811 D33 -3.11107 0.00035 0.00043 -0.00051 -0.00008 -3.11115 D34 0.96205 0.00038 0.00044 -0.00060 -0.00017 0.96188 D35 3.04710 0.00038 0.00041 -0.00067 -0.00027 3.04684 D36 -1.12223 0.00038 0.00046 -0.00066 -0.00020 -1.12243 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001592 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-5.637519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5559 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.5316 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0913 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.1007 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0327 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8224 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5889 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2788 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.8037 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7815 -DE/DX = 0.0005 ! ! A8 A(1,2,13) 111.3748 -DE/DX = -0.0015 ! ! A9 A(1,2,17) 105.782 -DE/DX = 0.0011 ! ! A10 A(3,2,13) 110.5772 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.7779 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.032 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.2505 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.068 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6363 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 107.2116 -DE/DX = 0.0014 ! ! A17 A(4,3,12) 109.5944 -DE/DX = -0.0014 ! ! A18 A(11,3,12) 105.4328 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1789 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8198 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2028 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.482 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2488 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6805 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4782 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7576 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2504 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7997 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7887 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.5959 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.1743 -DE/DX = -0.0006 ! ! D2 D(8,1,2,13) 55.2129 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -60.7305 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -58.4888 -DE/DX = -0.0006 ! ! D5 D(9,1,2,13) 174.8984 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 58.955 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 62.6662 -DE/DX = -0.0006 ! ! D8 D(10,1,2,13) -63.9466 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) -179.8899 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 20.0002 -DE/DX = 0.0035 ! ! D11 D(1,2,3,11) -101.2068 -DE/DX = 0.0017 ! ! D12 D(1,2,3,12) 144.8758 -DE/DX = 0.0017 ! ! D13 D(13,2,3,4) 147.0215 -DE/DX = 0.0019 ! ! D14 D(13,2,3,11) 25.8145 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -88.1029 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -96.8768 -DE/DX = 0.0018 ! ! D17 D(17,2,3,11) 141.9162 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 27.9988 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.9431 -DE/DX = -0.0004 ! ! D20 D(1,2,13,15) 62.086 -DE/DX = -0.0004 ! ! D21 D(1,2,13,16) -178.2926 -DE/DX = -0.0004 ! ! D22 D(3,2,13,14) 173.1741 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -66.7968 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 52.8246 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.2306 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 177.2597 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -63.1189 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) 179.5163 -DE/DX = -0.0007 ! ! D29 D(2,3,4,6) -61.0189 -DE/DX = -0.0007 ! ! D30 D(2,3,4,7) 60.0961 -DE/DX = -0.0007 ! ! D31 D(11,3,4,5) -58.8311 -DE/DX = 0.0004 ! ! D32 D(11,3,4,6) 60.6338 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) -178.2513 -DE/DX = 0.0004 ! ! D34 D(12,3,4,5) 55.1214 -DE/DX = 0.0004 ! ! D35 D(12,3,4,6) 174.5862 -DE/DX = 0.0004 ! ! D36 D(12,3,4,7) -64.2988 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00937696 RMS(Int)= 0.00630644 Iteration 2 RMS(Cart)= 0.00005467 RMS(Int)= 0.00630636 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630636 Iteration 1 RMS(Cart)= 0.00626790 RMS(Int)= 0.00421934 Iteration 2 RMS(Cart)= 0.00419088 RMS(Int)= 0.00466297 Iteration 3 RMS(Cart)= 0.00280235 RMS(Int)= 0.00536488 Iteration 4 RMS(Cart)= 0.00187400 RMS(Int)= 0.00595489 Iteration 5 RMS(Cart)= 0.00125326 RMS(Int)= 0.00638828 Iteration 6 RMS(Cart)= 0.00083817 RMS(Int)= 0.00669199 Iteration 7 RMS(Cart)= 0.00056058 RMS(Int)= 0.00690048 Iteration 8 RMS(Cart)= 0.00037493 RMS(Int)= 0.00704208 Iteration 9 RMS(Cart)= 0.00025076 RMS(Int)= 0.00713771 Iteration 10 RMS(Cart)= 0.00016772 RMS(Int)= 0.00720206 Iteration 11 RMS(Cart)= 0.00011218 RMS(Int)= 0.00724527 Iteration 12 RMS(Cart)= 0.00007503 RMS(Int)= 0.00727424 Iteration 13 RMS(Cart)= 0.00005018 RMS(Int)= 0.00729365 Iteration 14 RMS(Cart)= 0.00003357 RMS(Int)= 0.00730665 Iteration 15 RMS(Cart)= 0.00002245 RMS(Int)= 0.00731535 Iteration 16 RMS(Cart)= 0.00001502 RMS(Int)= 0.00732118 Iteration 17 RMS(Cart)= 0.00001004 RMS(Int)= 0.00732507 Iteration 18 RMS(Cart)= 0.00000672 RMS(Int)= 0.00732768 Iteration 19 RMS(Cart)= 0.00000449 RMS(Int)= 0.00732942 Iteration 20 RMS(Cart)= 0.00000301 RMS(Int)= 0.00733059 Iteration 21 RMS(Cart)= 0.00000201 RMS(Int)= 0.00733137 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00733189 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00733224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139054 -0.182961 -0.080517 2 6 0 0.039524 -0.079688 1.438989 3 6 0 1.509169 -0.162628 1.942703 4 6 0 2.611889 0.226167 0.954208 5 1 0 3.591322 0.148590 1.432762 6 1 0 2.621510 -0.426860 0.079832 7 1 0 2.504912 1.255151 0.599169 8 1 0 -1.197078 -0.095327 -0.341271 9 1 0 0.397484 0.605544 -0.610276 10 1 0 0.212483 -1.145087 -0.467194 11 1 0 1.691323 -1.186585 2.290808 12 1 0 1.612089 0.468842 2.830000 13 6 0 -0.829111 -1.133578 2.132200 14 1 0 -1.885040 -1.013549 1.875694 15 1 0 -0.525357 -2.142786 1.835870 16 1 0 -0.740005 -1.067598 3.220055 17 1 0 -0.344628 0.902732 1.742523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533445 0.000000 3 C 2.609687 1.555784 0.000000 4 C 2.967445 2.635456 1.531103 0.000000 5 H 4.039263 3.559132 2.166162 1.092850 0.000000 6 H 2.775952 2.938450 2.185728 1.091362 1.761278 7 H 3.085562 2.926642 2.192416 1.093757 1.760580 8 H 1.093200 2.167661 3.541869 4.036069 5.112285 9 H 1.090989 2.190244 2.888535 2.737723 3.818823 10 H 1.094890 2.190553 2.907614 3.107712 4.086562 11 H 3.159228 2.163159 1.096743 2.151700 2.475668 12 H 3.458679 2.169967 1.093912 2.139413 2.443808 13 C 2.505188 1.531584 2.538937 3.882918 4.655469 14 H 2.750474 2.183290 3.499887 4.754830 5.615808 15 H 2.768156 2.175541 2.841080 4.028844 4.728631 16 H 3.469510 2.180786 2.740325 4.247716 4.840860 17 H 2.131775 1.097659 2.147470 3.133716 4.019500 6 7 8 9 10 6 H 0.000000 7 H 1.764219 0.000000 8 H 3.856015 4.051289 0.000000 9 H 2.547233 2.515154 1.762445 0.000000 10 H 2.572643 3.486187 1.762020 1.766184 0.000000 11 H 2.516117 3.079877 4.057282 3.647195 3.129739 12 H 3.063436 2.528245 4.273952 3.650952 3.928760 13 C 4.076573 4.378575 2.707660 3.471348 2.800339 14 H 4.886545 5.103744 2.496269 3.743185 3.147385 15 H 3.991346 4.717832 3.063208 3.793229 2.616088 16 H 4.644494 4.774274 3.719848 4.331827 3.809074 17 H 3.651072 3.090523 2.462720 2.484897 3.063786 11 12 13 14 15 11 H 0.000000 12 H 1.742827 0.000000 13 C 2.525975 3.002354 0.000000 14 H 3.604530 3.916388 1.093248 0.000000 15 H 2.456616 3.518178 1.094797 1.767909 0.000000 16 H 2.605574 2.836395 1.093490 1.766729 1.765806 17 H 2.968326 2.280265 2.129115 2.462263 3.052304 16 17 16 H 0.000000 17 H 2.494318 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2021830 3.4132329 2.5753012 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1174559715 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.87D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003737 -0.005500 -0.003146 Rot= 0.999999 0.000900 0.000339 -0.000351 Ang= 0.12 deg. 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. SCF Done: E(RB3LYP) = -197.828395579 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001735275 -0.000554405 -0.000158650 2 6 -0.001129222 0.003499920 0.000223187 3 6 -0.000395339 -0.003632951 -0.001027585 4 6 -0.000420490 0.000896061 0.000098579 5 1 0.000001350 -0.000016105 -0.000038911 6 1 0.000257736 0.000069459 -0.000351351 7 1 -0.000495872 -0.000084297 0.000259575 8 1 0.000145256 0.000070658 0.000092492 9 1 0.000080850 0.000056686 -0.000574812 10 1 0.000209502 0.000039658 0.000445254 11 1 0.001593179 0.000167472 -0.001567417 12 1 -0.001750892 -0.000792663 0.001229229 13 6 0.000315212 0.000213532 0.002922851 14 1 0.000134786 0.000079364 0.000021647 15 1 0.000048741 0.000124272 -0.000030034 16 1 -0.000264346 -0.000307017 0.000279456 17 1 -0.000065725 0.000170354 -0.001823510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632951 RMS 0.001048004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002810777 RMS 0.000815272 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 7 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00302 0.00355 0.01284 0.03565 Eigenvalues --- 0.04229 0.04606 0.04985 0.05219 0.05312 Eigenvalues --- 0.05466 0.05485 0.05526 0.05538 0.08499 Eigenvalues --- 0.11228 0.12202 0.14578 0.15299 0.15822 Eigenvalues --- 0.15979 0.16038 0.16077 0.16341 0.16644 Eigenvalues --- 0.17111 0.18155 0.24226 0.27156 0.28114 Eigenvalues --- 0.29778 0.32016 0.34114 0.34469 0.34705 Eigenvalues --- 0.34786 0.34810 0.34832 0.34847 0.34962 Eigenvalues --- 0.35123 0.35216 0.35699 0.358431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.40642295D-04 EMin= 2.62991121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02464872 RMS(Int)= 0.00034526 Iteration 2 RMS(Cart)= 0.00040941 RMS(Int)= 0.00008258 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008258 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000215 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89779 -0.00003 0.00000 -0.00046 -0.00046 2.89733 R2 2.06585 -0.00016 0.00000 -0.00003 -0.00003 2.06582 R3 2.06167 0.00036 0.00000 -0.00015 -0.00015 2.06152 R4 2.06904 -0.00013 0.00000 0.00030 0.00030 2.06934 R5 2.94001 -0.00142 0.00000 -0.00465 -0.00465 2.93535 R6 2.89427 0.00124 0.00000 -0.00033 -0.00033 2.89395 R7 2.07428 -0.00033 0.00000 0.00058 0.00058 2.07486 R8 2.89337 -0.00023 0.00000 -0.00069 -0.00069 2.89268 R9 2.07254 -0.00039 0.00000 0.00061 0.00061 2.07315 R10 2.06719 0.00037 0.00000 0.00021 0.00021 2.06741 R11 2.06519 -0.00002 0.00000 -0.00003 -0.00003 2.06515 R12 2.06238 0.00024 0.00000 -0.00020 -0.00020 2.06218 R13 2.06690 -0.00011 0.00000 0.00031 0.00031 2.06721 R14 2.06594 -0.00013 0.00000 -0.00014 -0.00014 2.06580 R15 2.06887 -0.00009 0.00000 -0.00007 -0.00007 2.06880 R16 2.06640 0.00024 0.00000 0.00007 0.00007 2.06646 A1 1.92161 -0.00007 0.00000 0.00078 0.00078 1.92239 A2 1.95543 0.00079 0.00000 -0.00017 -0.00017 1.95526 A3 1.95168 -0.00079 0.00000 -0.00095 -0.00095 1.95073 A4 1.87780 -0.00022 0.00000 0.00012 0.00012 1.87793 A5 1.87229 0.00035 0.00000 0.00023 0.00023 1.87252 A6 1.88149 -0.00005 0.00000 0.00002 0.00002 1.88151 A7 2.01224 -0.00218 0.00000 -0.01086 -0.01108 2.00116 A8 1.91358 0.00281 0.00000 0.03161 0.03169 1.94527 A9 1.86872 -0.00020 0.00000 -0.02100 -0.02113 1.84759 A10 1.93106 -0.00119 0.00000 -0.00202 -0.00202 1.92904 A11 1.86375 0.00146 0.00000 -0.00008 -0.00028 1.86347 A12 1.86734 -0.00065 0.00000 0.00124 0.00141 1.86875 A13 2.04628 -0.00147 0.00000 -0.00242 -0.00259 2.04369 A14 1.88539 0.00168 0.00000 0.00105 0.00082 1.88621 A15 1.89728 -0.00092 0.00000 -0.00240 -0.00256 1.89473 A16 1.89904 -0.00034 0.00000 -0.02577 -0.02577 1.87326 A17 1.88528 0.00131 0.00000 0.02903 0.02909 1.91437 A18 1.83991 -0.00016 0.00000 0.00073 0.00095 1.84085 A19 1.92275 0.00011 0.00000 0.00109 0.00109 1.92384 A20 1.95159 0.00067 0.00000 -0.00033 -0.00033 1.95126 A21 1.95845 -0.00093 0.00000 -0.00098 -0.00098 1.95748 A22 1.87597 -0.00022 0.00000 0.00007 0.00007 1.87604 A23 1.87191 0.00032 0.00000 0.00014 0.00014 1.87205 A24 1.87939 0.00006 0.00000 0.00004 0.00004 1.87944 A25 1.94555 -0.00021 0.00000 -0.00018 -0.00018 1.94538 A26 1.93312 -0.00023 0.00000 -0.00001 -0.00001 1.93311 A27 1.94179 0.00068 0.00000 0.00017 0.00017 1.94196 A28 1.88145 0.00013 0.00000 0.00003 0.00003 1.88148 A29 1.88126 -0.00021 0.00000 -0.00002 -0.00002 1.88124 A30 1.87789 -0.00018 0.00000 -0.00000 -0.00000 1.87789 D1 -3.12223 -0.00054 0.00000 0.00405 0.00396 -3.11827 D2 0.96821 0.00040 0.00000 -0.01124 -0.01130 0.95691 D3 -1.05167 -0.00017 0.00000 -0.01747 -0.01732 -1.06899 D4 -1.03324 -0.00036 0.00000 0.00462 0.00453 -1.02871 D5 3.05720 0.00059 0.00000 -0.01066 -0.01073 3.04647 D6 1.03731 0.00002 0.00000 -0.01690 -0.01675 1.02057 D7 1.08133 -0.00043 0.00000 0.00385 0.00376 1.08509 D8 -1.11141 0.00052 0.00000 -0.01143 -0.01150 -1.12292 D9 -3.13130 -0.00005 0.00000 -0.01767 -0.01752 3.13437 D10 0.41887 0.00062 0.00000 0.00000 0.00001 0.41888 D11 -1.73292 0.00076 0.00000 0.03541 0.03544 -1.69748 D12 2.56209 0.00054 0.00000 0.03522 0.03521 2.59730 D13 2.60259 0.00172 0.00000 0.03270 0.03264 2.63523 D14 0.45079 0.00186 0.00000 0.06811 0.06808 0.51887 D15 -1.53739 0.00164 0.00000 0.06792 0.06784 -1.46954 D16 -1.65444 0.00116 0.00000 0.03307 0.03311 -1.62134 D17 2.47695 0.00130 0.00000 0.06848 0.06854 2.54549 D18 0.48877 0.00108 0.00000 0.06830 0.06831 0.55708 D19 -1.01745 -0.00076 0.00000 0.00200 0.00201 -1.01544 D20 1.07739 -0.00089 0.00000 0.00191 0.00193 1.07932 D21 -3.11793 -0.00082 0.00000 0.00202 0.00203 -3.11590 D22 3.02723 0.00084 0.00000 -0.00635 -0.00644 3.02080 D23 -1.16111 0.00071 0.00000 -0.00644 -0.00652 -1.16763 D24 0.92675 0.00078 0.00000 -0.00633 -0.00641 0.92034 D25 1.00331 0.00009 0.00000 -0.00591 -0.00584 0.99747 D26 3.09815 -0.00004 0.00000 -0.00599 -0.00593 3.09222 D27 -1.09717 0.00003 0.00000 -0.00589 -0.00582 -1.10299 D28 3.11862 -0.00083 0.00000 0.00563 0.00562 3.12423 D29 -1.07962 -0.00060 0.00000 0.00623 0.00622 -1.07341 D30 1.03433 -0.00070 0.00000 0.00535 0.00534 1.03967 D31 -1.01975 0.00006 0.00000 -0.01622 -0.01609 -1.03584 D32 1.06520 0.00029 0.00000 -0.01562 -0.01549 1.04971 D33 -3.10404 0.00019 0.00000 -0.01650 -0.01637 -3.12040 D34 0.96926 0.00039 0.00000 -0.01343 -0.01354 0.95572 D35 3.05421 0.00061 0.00000 -0.01283 -0.01294 3.04126 D36 -1.11503 0.00051 0.00000 -0.01370 -0.01382 -1.12885 Item Value Threshold Converged? Maximum Force 0.003080 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.088938 0.001800 NO RMS Displacement 0.024692 0.001200 NO Predicted change in Energy=-3.295658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122956 -0.184598 -0.087769 2 6 0 0.036435 -0.092129 1.434319 3 6 0 1.503664 -0.170502 1.938208 4 6 0 2.602110 0.234219 0.951915 5 1 0 3.583617 0.154147 1.425746 6 1 0 2.610721 -0.407430 0.069273 7 1 0 2.489800 1.267424 0.610546 8 1 0 -1.177696 -0.098126 -0.361808 9 1 0 0.418273 0.609017 -0.604806 10 1 0 0.236667 -1.143172 -0.476270 11 1 0 1.703760 -1.204988 2.243744 12 1 0 1.590515 0.425557 2.851477 13 6 0 -0.834012 -1.127307 2.152613 14 1 0 -1.890691 -1.005524 1.900360 15 1 0 -0.538275 -2.143724 1.873448 16 1 0 -0.737759 -1.041511 3.238510 17 1 0 -0.342738 0.899028 1.716049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533202 0.000000 3 C 2.598206 1.553321 0.000000 4 C 2.946580 2.630952 1.530738 0.000000 5 H 4.017980 3.555732 2.166615 1.092833 0.000000 6 H 2.747237 2.930822 2.185093 1.091258 1.761225 7 H 3.069610 2.923352 2.191525 1.093919 1.760787 8 H 1.093184 2.168000 3.533412 4.015377 5.092062 9 H 1.090909 2.189849 2.872742 2.707951 3.788067 10 H 1.095046 2.189780 2.895008 3.087432 4.062361 11 H 3.132737 2.161851 1.097066 2.132410 2.459722 12 H 3.456507 2.165987 1.094024 2.160619 2.465528 13 C 2.532511 1.531410 2.534990 3.886176 4.656813 14 H 2.784144 2.182956 3.495760 4.756235 5.615883 15 H 2.803041 2.175355 2.840302 4.045473 4.740321 16 H 3.489472 2.180781 2.733755 4.243905 4.836321 17 H 2.115729 1.097968 2.145331 3.114162 4.006917 6 7 8 9 10 6 H 0.000000 7 H 1.764294 0.000000 8 H 3.825390 4.032459 0.000000 9 H 2.508860 2.490342 1.762446 0.000000 10 H 2.544616 3.474011 1.762284 1.766259 0.000000 11 H 2.487369 3.065619 4.039410 3.613493 3.091061 12 H 3.078205 2.557191 4.273457 3.654272 3.920168 13 C 4.089586 4.377263 2.738548 3.490902 2.838596 14 H 4.896254 5.100844 2.539515 3.770135 3.192642 15 H 4.023176 4.732873 3.096724 3.825482 2.668860 16 H 4.653863 4.759676 3.747774 4.339554 3.841800 17 H 3.625138 3.062862 2.451318 2.459596 3.051647 11 12 13 14 15 11 H 0.000000 12 H 1.743801 0.000000 13 C 2.540596 2.962791 0.000000 14 H 3.616320 3.882191 1.093175 0.000000 15 H 2.458671 3.476995 1.094759 1.767838 0.000000 16 H 2.641458 2.779018 1.093525 1.766689 1.765803 17 H 2.982197 2.291470 2.130251 2.461188 3.053088 16 17 16 H 0.000000 17 H 2.497923 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1779318 3.4300154 2.5756088 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1952144806 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.86D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001364 -0.006589 -0.000819 Rot= 1.000000 0.000880 0.000115 -0.000283 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.828720780 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316544 -0.004168871 0.000313238 2 6 0.000342904 0.007754649 0.000238223 3 6 0.000153332 -0.007593858 -0.001845569 4 6 -0.000215402 0.004042068 0.001341701 5 1 -0.000007299 0.000006563 0.000011969 6 1 0.000010780 -0.000011439 0.000009615 7 1 -0.000035281 -0.000006162 -0.000004721 8 1 -0.000004444 -0.000010681 -0.000010824 9 1 -0.000010597 0.000007229 0.000000914 10 1 0.000026893 -0.000004764 0.000003926 11 1 0.000027516 0.000008615 -0.000047251 12 1 0.000028739 -0.000025214 0.000032141 13 6 0.000017700 -0.000001119 -0.000000776 14 1 -0.000010846 -0.000010719 0.000000762 15 1 -0.000015746 -0.000006355 0.000002994 16 1 -0.000002711 0.000000376 -0.000008001 17 1 0.000011008 0.000019682 -0.000038341 ------------------------------------------------------------------- Cartesian Forces: Max 0.007754649 RMS 0.001755548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003644965 RMS 0.000700074 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 7 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-04 DEPred=-3.30D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.0735D+00 5.1397D-01 Trust test= 9.87D-01 RLast= 1.71D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00302 0.00355 0.01324 0.03534 Eigenvalues --- 0.04256 0.04660 0.04944 0.05226 0.05314 Eigenvalues --- 0.05465 0.05483 0.05524 0.05535 0.08484 Eigenvalues --- 0.11206 0.12184 0.14581 0.15279 0.15808 Eigenvalues --- 0.15970 0.16040 0.16076 0.16337 0.16643 Eigenvalues --- 0.17097 0.18332 0.24242 0.27151 0.28112 Eigenvalues --- 0.29724 0.31993 0.34111 0.34469 0.34706 Eigenvalues --- 0.34787 0.34810 0.34832 0.34847 0.34961 Eigenvalues --- 0.35123 0.35216 0.35695 0.358331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.83145650D-07 EMin= 2.62296931D-03 Quartic linear search produced a step of 0.01338. Iteration 1 RMS(Cart)= 0.00192575 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 -0.00002 -0.00001 -0.00003 -0.00004 2.89729 R2 2.06582 0.00001 -0.00000 0.00001 0.00001 2.06583 R3 2.06152 -0.00000 -0.00000 0.00001 0.00000 2.06152 R4 2.06934 0.00001 0.00000 0.00003 0.00003 2.06937 R5 2.93535 -0.00002 -0.00006 -0.00009 -0.00015 2.93520 R6 2.89395 0.00002 -0.00000 0.00000 0.00000 2.89395 R7 2.07486 0.00000 0.00001 0.00002 0.00002 2.07488 R8 2.89268 0.00001 -0.00001 0.00014 0.00013 2.89280 R9 2.07315 -0.00002 0.00001 -0.00002 -0.00001 2.07314 R10 2.06741 0.00002 0.00000 0.00003 0.00003 2.06744 R11 2.06515 -0.00000 -0.00000 -0.00002 -0.00003 2.06513 R12 2.06218 -0.00000 -0.00000 0.00001 0.00000 2.06218 R13 2.06721 -0.00000 0.00000 0.00000 0.00001 2.06721 R14 2.06580 0.00001 -0.00000 0.00002 0.00002 2.06582 R15 2.06880 0.00000 -0.00000 -0.00001 -0.00001 2.06879 R16 2.06646 -0.00001 0.00000 -0.00002 -0.00002 2.06645 A1 1.92239 0.00002 0.00001 0.00011 0.00012 1.92251 A2 1.95526 -0.00000 -0.00000 -0.00006 -0.00006 1.95520 A3 1.95073 -0.00002 -0.00001 -0.00002 -0.00004 1.95070 A4 1.87793 -0.00001 0.00000 -0.00002 -0.00002 1.87791 A5 1.87252 0.00000 0.00000 0.00003 0.00003 1.87255 A6 1.88151 0.00000 0.00000 -0.00004 -0.00004 1.88147 A7 2.00116 0.00045 -0.00015 -0.00016 -0.00031 2.00085 A8 1.94527 -0.00158 0.00042 -0.00021 0.00022 1.94549 A9 1.84759 0.00118 -0.00028 0.00004 -0.00025 1.84734 A10 1.92904 0.00007 -0.00003 0.00002 -0.00000 1.92904 A11 1.86347 0.00003 -0.00000 0.00012 0.00012 1.86358 A12 1.86875 -0.00004 0.00002 0.00023 0.00026 1.86900 A13 2.04369 -0.00003 -0.00003 -0.00011 -0.00015 2.04355 A14 1.88621 0.00000 0.00001 -0.00003 -0.00002 1.88618 A15 1.89473 0.00009 -0.00003 0.00044 0.00041 1.89513 A16 1.87326 0.00143 -0.00034 -0.00028 -0.00062 1.87264 A17 1.91437 -0.00143 0.00039 0.00000 0.00039 1.91476 A18 1.84085 -0.00002 0.00001 -0.00004 -0.00002 1.84083 A19 1.92384 -0.00001 0.00001 -0.00011 -0.00010 1.92374 A20 1.95126 0.00001 -0.00000 -0.00000 -0.00001 1.95125 A21 1.95748 -0.00003 -0.00001 -0.00006 -0.00007 1.95740 A22 1.87604 0.00000 0.00000 0.00003 0.00003 1.87607 A23 1.87205 0.00002 0.00000 0.00012 0.00013 1.87217 A24 1.87944 0.00001 0.00000 0.00004 0.00004 1.87947 A25 1.94538 0.00001 -0.00000 0.00006 0.00006 1.94544 A26 1.93311 0.00002 -0.00000 0.00010 0.00010 1.93321 A27 1.94196 -0.00001 0.00000 -0.00004 -0.00004 1.94193 A28 1.88148 -0.00002 0.00000 -0.00011 -0.00011 1.88137 A29 1.88124 -0.00001 -0.00000 -0.00002 -0.00002 1.88123 A30 1.87789 -0.00001 -0.00000 -0.00001 -0.00001 1.87788 D1 -3.11827 -0.00066 0.00005 -0.00360 -0.00355 -3.12181 D2 0.95691 0.00023 -0.00015 -0.00332 -0.00347 0.95344 D3 -1.06899 0.00040 -0.00023 -0.00351 -0.00374 -1.07273 D4 -1.02871 -0.00066 0.00006 -0.00359 -0.00353 -1.03223 D5 3.04647 0.00023 -0.00014 -0.00331 -0.00345 3.04302 D6 1.02057 0.00041 -0.00022 -0.00350 -0.00372 1.01685 D7 1.08509 -0.00067 0.00005 -0.00369 -0.00364 1.08145 D8 -1.12292 0.00023 -0.00015 -0.00341 -0.00356 -1.12648 D9 3.13437 0.00040 -0.00023 -0.00360 -0.00383 3.13054 D10 0.41888 0.00364 0.00000 0.00000 -0.00000 0.41888 D11 -1.69748 0.00177 0.00047 0.00047 0.00094 -1.69654 D12 2.59730 0.00176 0.00047 0.00030 0.00077 2.59807 D13 2.63523 0.00191 0.00044 -0.00040 0.00004 2.63527 D14 0.51887 0.00004 0.00091 0.00007 0.00098 0.51985 D15 -1.46954 0.00002 0.00091 -0.00010 0.00081 -1.46873 D16 -1.62134 0.00191 0.00044 -0.00004 0.00041 -1.62093 D17 2.54549 0.00004 0.00092 0.00043 0.00135 2.54684 D18 0.55708 0.00002 0.00091 0.00026 0.00118 0.55825 D19 -1.01544 -0.00039 0.00003 -0.00057 -0.00054 -1.01598 D20 1.07932 -0.00039 0.00003 -0.00060 -0.00057 1.07875 D21 -3.11590 -0.00038 0.00003 -0.00056 -0.00054 -3.11644 D22 3.02080 0.00021 -0.00009 -0.00021 -0.00030 3.02050 D23 -1.16763 0.00021 -0.00009 -0.00024 -0.00032 -1.16796 D24 0.92034 0.00022 -0.00009 -0.00020 -0.00029 0.92004 D25 0.99747 0.00017 -0.00008 -0.00050 -0.00058 0.99689 D26 3.09222 0.00017 -0.00008 -0.00053 -0.00061 3.09162 D27 -1.10299 0.00017 -0.00008 -0.00050 -0.00057 -1.10357 D28 3.12423 -0.00076 0.00008 -0.00408 -0.00400 3.12023 D29 -1.07341 -0.00076 0.00008 -0.00412 -0.00404 -1.07744 D30 1.03967 -0.00076 0.00007 -0.00412 -0.00405 1.03562 D31 -1.03584 0.00035 -0.00022 -0.00441 -0.00462 -1.04046 D32 1.04971 0.00036 -0.00021 -0.00445 -0.00466 1.04505 D33 -3.12040 0.00035 -0.00022 -0.00445 -0.00467 -3.12507 D34 0.95572 0.00037 -0.00018 -0.00460 -0.00478 0.95094 D35 3.04126 0.00038 -0.00017 -0.00464 -0.00482 3.03645 D36 -1.12885 0.00037 -0.00018 -0.00464 -0.00483 -1.13368 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006401 0.001800 NO RMS Displacement 0.001926 0.001200 NO Predicted change in Energy=-4.771670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122692 -0.183981 -0.087573 2 6 0 0.036440 -0.091911 1.434545 3 6 0 1.503623 -0.170958 1.938216 4 6 0 2.602000 0.233653 0.951695 5 1 0 3.583245 0.157005 1.426603 6 1 0 2.612780 -0.410323 0.070772 7 1 0 2.487551 1.265697 0.607528 8 1 0 -1.177682 -0.100697 -0.361665 9 1 0 0.416049 0.611663 -0.604096 10 1 0 0.240054 -1.141170 -0.476631 11 1 0 1.703642 -1.205805 2.242555 12 1 0 1.591055 0.424104 2.852100 13 6 0 -0.834321 -1.126902 2.152728 14 1 0 -1.891042 -1.004514 1.900897 15 1 0 -0.539308 -2.143406 1.873129 16 1 0 -0.737653 -1.041536 3.238614 17 1 0 -0.342308 0.899461 1.716141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533181 0.000000 3 C 2.597863 1.553242 0.000000 4 C 2.945920 2.630824 1.530805 0.000000 5 H 4.017832 3.555538 2.166595 1.092819 0.000000 6 H 2.749384 2.932370 2.185148 1.091259 1.761233 7 H 3.065632 2.921473 2.191534 1.093922 1.760860 8 H 1.093191 2.168073 3.533240 4.015308 5.092223 9 H 1.090911 2.189789 2.873789 2.709569 3.789668 10 H 1.095063 2.189748 2.892992 3.083674 4.060109 11 H 3.131951 2.161759 1.097059 2.131995 2.460881 12 H 3.456642 2.166233 1.094041 2.160976 2.464183 13 C 2.532679 1.531410 2.534922 3.886115 4.657313 14 H 2.784664 2.183006 3.495706 4.756204 5.616218 15 H 2.803082 2.175425 2.840485 4.045647 4.742016 16 H 3.489570 2.180750 2.733543 4.243746 4.836325 17 H 2.115529 1.097981 2.145361 3.113941 4.005626 6 7 8 9 10 6 H 0.000000 7 H 1.764322 0.000000 8 H 3.827593 4.029926 0.000000 9 H 2.515060 2.487351 1.762443 0.000000 10 H 2.542364 3.466937 1.762321 1.766251 0.000000 11 H 2.485149 3.065314 4.037976 3.614486 3.088728 12 H 3.078307 2.559314 4.274296 3.655285 3.918640 13 C 4.090297 4.375729 2.737365 3.490861 2.840425 14 H 4.897636 5.098897 2.538693 3.769575 3.195761 15 H 4.023397 4.731343 3.094267 3.826194 2.670816 16 H 4.653928 4.758979 3.747107 4.339414 3.843030 17 H 3.627026 3.061251 2.452640 2.457933 3.051486 11 12 13 14 15 11 H 0.000000 12 H 1.743795 0.000000 13 C 2.540777 2.962632 0.000000 14 H 3.616490 3.882105 1.093187 0.000000 15 H 2.458941 3.476915 1.094755 1.767776 0.000000 16 H 2.641787 2.778556 1.093517 1.766681 1.765788 17 H 2.982476 2.292217 2.130453 2.461267 3.053276 16 17 16 H 0.000000 17 H 2.498337 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1783190 3.4304004 2.5758745 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1994692715 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.86D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000040 0.000389 0.000147 Rot= 1.000000 -0.000031 -0.000017 0.000079 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.828721197 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321056 -0.004217051 0.000284722 2 6 0.000346311 0.007772893 0.000230745 3 6 0.000211589 -0.007652371 -0.001887662 4 6 -0.000241515 0.004102997 0.001378723 5 1 0.000005538 -0.000001233 0.000000117 6 1 -0.000011180 0.000001978 0.000004410 7 1 -0.000002740 -0.000004720 0.000007479 8 1 -0.000000400 0.000001979 -0.000007841 9 1 0.000005547 -0.000002840 0.000002345 10 1 -0.000001339 0.000001054 0.000004010 11 1 0.000000826 0.000000288 0.000000583 12 1 0.000015727 -0.000000043 -0.000006079 13 6 -0.000001927 0.000006527 -0.000010652 14 1 -0.000003088 -0.000003412 0.000000597 15 1 -0.000002395 -0.000005280 -0.000000042 16 1 -0.000001542 -0.000000218 -0.000002988 17 1 0.000001644 -0.000000547 0.000001534 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772893 RMS 0.001768572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003690360 RMS 0.000708652 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 7 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.17D-07 DEPred=-4.77D-07 R= 8.74D-01 Trust test= 8.74D-01 RLast= 1.76D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00292 0.00323 0.00358 0.01287 0.03496 Eigenvalues --- 0.04243 0.04650 0.04952 0.05223 0.05312 Eigenvalues --- 0.05465 0.05478 0.05520 0.05534 0.08386 Eigenvalues --- 0.11317 0.12183 0.14592 0.15110 0.15795 Eigenvalues --- 0.15973 0.16041 0.16088 0.16352 0.16613 Eigenvalues --- 0.17101 0.18341 0.24217 0.27130 0.28083 Eigenvalues --- 0.29572 0.31865 0.34095 0.34472 0.34705 Eigenvalues --- 0.34787 0.34808 0.34832 0.34857 0.34961 Eigenvalues --- 0.35138 0.35211 0.35692 0.358141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.90868826D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85832 0.14168 Iteration 1 RMS(Cart)= 0.00035598 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89729 0.00000 0.00001 0.00001 0.00002 2.89731 R2 2.06583 0.00000 -0.00000 0.00001 0.00001 2.06584 R3 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06152 R4 2.06937 -0.00000 -0.00000 -0.00000 -0.00001 2.06936 R5 2.93520 -0.00000 0.00002 -0.00001 0.00001 2.93521 R6 2.89395 0.00000 -0.00000 0.00001 0.00001 2.89395 R7 2.07488 -0.00000 -0.00000 0.00000 -0.00000 2.07488 R8 2.89280 0.00001 -0.00002 0.00005 0.00004 2.89284 R9 2.07314 0.00000 0.00000 -0.00001 -0.00000 2.07314 R10 2.06744 -0.00000 -0.00000 -0.00000 -0.00001 2.06743 R11 2.06513 0.00000 0.00000 0.00001 0.00001 2.06514 R12 2.06218 -0.00000 -0.00000 -0.00001 -0.00001 2.06217 R13 2.06721 -0.00001 -0.00000 -0.00001 -0.00002 2.06720 R14 2.06582 0.00000 -0.00000 0.00001 0.00001 2.06583 R15 2.06879 0.00000 0.00000 0.00001 0.00001 2.06880 R16 2.06645 -0.00000 0.00000 -0.00001 -0.00001 2.06644 A1 1.92251 0.00001 -0.00002 0.00010 0.00009 1.92260 A2 1.95520 -0.00000 0.00001 -0.00002 -0.00001 1.95519 A3 1.95070 -0.00001 0.00000 -0.00006 -0.00005 1.95065 A4 1.87791 -0.00000 0.00000 -0.00000 -0.00000 1.87791 A5 1.87255 -0.00000 -0.00000 0.00000 -0.00000 1.87255 A6 1.88147 0.00000 0.00001 -0.00002 -0.00002 1.88145 A7 2.00085 0.00046 0.00004 -0.00015 -0.00010 2.00074 A8 1.94549 -0.00161 -0.00003 -0.00002 -0.00004 1.94544 A9 1.84734 0.00121 0.00004 0.00000 0.00003 1.84738 A10 1.92904 0.00009 0.00000 0.00011 0.00011 1.92915 A11 1.86358 0.00001 -0.00002 -0.00001 -0.00003 1.86356 A12 1.86900 -0.00005 -0.00004 0.00007 0.00004 1.86904 A13 2.04355 -0.00001 0.00002 -0.00008 -0.00006 2.04348 A14 1.88618 -0.00003 0.00000 -0.00002 -0.00002 1.88616 A15 1.89513 0.00008 -0.00006 0.00025 0.00019 1.89533 A16 1.87264 0.00148 0.00009 -0.00012 -0.00003 1.87261 A17 1.91476 -0.00146 -0.00006 -0.00003 -0.00008 1.91468 A18 1.84083 -0.00002 0.00000 0.00001 0.00001 1.84084 A19 1.92374 0.00001 0.00001 0.00005 0.00006 1.92380 A20 1.95125 -0.00001 0.00000 -0.00007 -0.00007 1.95118 A21 1.95740 -0.00001 0.00001 -0.00007 -0.00006 1.95734 A22 1.87607 0.00000 -0.00000 0.00004 0.00004 1.87611 A23 1.87217 0.00000 -0.00002 0.00005 0.00003 1.87220 A24 1.87947 0.00001 -0.00001 0.00001 0.00000 1.87948 A25 1.94544 0.00001 -0.00001 0.00004 0.00003 1.94547 A26 1.93321 0.00000 -0.00001 0.00004 0.00003 1.93324 A27 1.94193 -0.00000 0.00000 -0.00001 -0.00000 1.94193 A28 1.88137 -0.00000 0.00002 -0.00004 -0.00003 1.88135 A29 1.88123 -0.00000 0.00000 -0.00002 -0.00002 1.88120 A30 1.87788 -0.00000 0.00000 -0.00001 -0.00001 1.87787 D1 -3.12181 -0.00065 0.00050 0.00008 0.00059 -3.12123 D2 0.95344 0.00023 0.00049 0.00007 0.00056 0.95400 D3 -1.07273 0.00042 0.00053 -0.00001 0.00052 -1.07221 D4 -1.03223 -0.00065 0.00050 0.00014 0.00064 -1.03160 D5 3.04302 0.00024 0.00049 0.00012 0.00061 3.04363 D6 1.01685 0.00042 0.00053 0.00004 0.00057 1.01742 D7 1.08145 -0.00065 0.00052 0.00005 0.00056 1.08202 D8 -1.12648 0.00023 0.00050 0.00003 0.00054 -1.12594 D9 3.13054 0.00042 0.00054 -0.00005 0.00050 3.13103 D10 0.41888 0.00369 0.00000 0.00000 0.00000 0.41888 D11 -1.69654 0.00177 -0.00013 0.00024 0.00010 -1.69644 D12 2.59807 0.00177 -0.00011 0.00012 0.00000 2.59807 D13 2.63527 0.00194 -0.00001 -0.00004 -0.00005 2.63522 D14 0.51985 0.00002 -0.00014 0.00019 0.00005 0.51990 D15 -1.46873 0.00002 -0.00011 0.00007 -0.00005 -1.46878 D16 -1.62093 0.00193 -0.00006 0.00009 0.00004 -1.62089 D17 2.54684 0.00001 -0.00019 0.00033 0.00014 2.54697 D18 0.55825 0.00001 -0.00017 0.00021 0.00004 0.55829 D19 -1.01598 -0.00039 0.00008 -0.00010 -0.00002 -1.01600 D20 1.07875 -0.00039 0.00008 -0.00010 -0.00002 1.07873 D21 -3.11644 -0.00039 0.00008 -0.00009 -0.00001 -3.11645 D22 3.02050 0.00021 0.00004 0.00002 0.00006 3.02056 D23 -1.16796 0.00021 0.00005 0.00002 0.00007 -1.16789 D24 0.92004 0.00021 0.00004 0.00003 0.00007 0.92011 D25 0.99689 0.00018 0.00008 -0.00006 0.00002 0.99691 D26 3.09162 0.00018 0.00009 -0.00006 0.00002 3.09164 D27 -1.10357 0.00018 0.00008 -0.00006 0.00003 -1.10354 D28 3.12023 -0.00076 0.00057 0.00016 0.00072 3.12096 D29 -1.07744 -0.00075 0.00057 0.00020 0.00077 -1.07667 D30 1.03562 -0.00076 0.00057 0.00011 0.00069 1.03631 D31 -1.04046 0.00037 0.00066 -0.00002 0.00063 -1.03983 D32 1.04505 0.00037 0.00066 0.00002 0.00068 1.04573 D33 -3.12507 0.00036 0.00066 -0.00007 0.00059 -3.12448 D34 0.95094 0.00040 0.00068 -0.00010 0.00058 0.95152 D35 3.03645 0.00040 0.00068 -0.00005 0.00063 3.03707 D36 -1.13368 0.00039 0.00068 -0.00014 0.00054 -1.13313 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-3.297225D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5532 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5314 -DE/DX = 0.0 ! ! R7 R(2,17) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,12) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0913 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.1517 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0248 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7668 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5964 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2891 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.8005 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.64 -DE/DX = 0.0005 ! ! A8 A(1,2,13) 111.4681 -DE/DX = -0.0016 ! ! A9 A(1,2,17) 105.8449 -DE/DX = 0.0012 ! ! A10 A(3,2,13) 110.5258 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.7755 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.086 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 117.0865 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.0703 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.5832 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 107.2944 -DE/DX = 0.0015 ! ! A17 A(4,3,12) 109.7076 -DE/DX = -0.0015 ! ! A18 A(11,3,12) 105.4719 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2223 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7984 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1509 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4906 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2676 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6859 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4653 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7649 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2643 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7947 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7864 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.5945 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.8668 -DE/DX = -0.0006 ! ! D2 D(8,1,2,13) 54.6279 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -61.463 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -59.1427 -DE/DX = -0.0006 ! ! D5 D(9,1,2,13) 174.352 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 58.2612 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 61.9627 -DE/DX = -0.0007 ! ! D8 D(10,1,2,13) -64.5425 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 179.3666 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 24.0002 -DE/DX = 0.0037 ! ! D11 D(1,2,3,11) -97.2045 -DE/DX = 0.0018 ! ! D12 D(1,2,3,12) 148.8582 -DE/DX = 0.0018 ! ! D13 D(13,2,3,4) 150.9898 -DE/DX = 0.0019 ! ! D14 D(13,2,3,11) 29.7852 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -84.1522 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -92.8724 -DE/DX = 0.0019 ! ! D17 D(17,2,3,11) 145.923 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 31.9856 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.2115 -DE/DX = -0.0004 ! ! D20 D(1,2,13,15) 61.8076 -DE/DX = -0.0004 ! ! D21 D(1,2,13,16) -178.5587 -DE/DX = -0.0004 ! ! D22 D(3,2,13,14) 173.0619 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -66.919 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 52.7147 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.1175 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 177.1366 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -63.2297 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) 178.7762 -DE/DX = -0.0008 ! ! D29 D(2,3,4,6) -61.7329 -DE/DX = -0.0008 ! ! D30 D(2,3,4,7) 59.3368 -DE/DX = -0.0008 ! ! D31 D(11,3,4,5) -59.6141 -DE/DX = 0.0004 ! ! D32 D(11,3,4,6) 59.8768 -DE/DX = 0.0004 ! ! D33 D(11,3,4,7) -179.0535 -DE/DX = 0.0004 ! ! D34 D(12,3,4,5) 54.4846 -DE/DX = 0.0004 ! ! D35 D(12,3,4,6) 173.9755 -DE/DX = 0.0004 ! ! D36 D(12,3,4,7) -64.9548 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00942654 RMS(Int)= 0.00630647 Iteration 2 RMS(Cart)= 0.00005474 RMS(Int)= 0.00630639 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630639 Iteration 1 RMS(Cart)= 0.00630098 RMS(Int)= 0.00421939 Iteration 2 RMS(Cart)= 0.00421299 RMS(Int)= 0.00466303 Iteration 3 RMS(Cart)= 0.00281714 RMS(Int)= 0.00536494 Iteration 4 RMS(Cart)= 0.00188390 RMS(Int)= 0.00595497 Iteration 5 RMS(Cart)= 0.00125989 RMS(Int)= 0.00638838 Iteration 6 RMS(Cart)= 0.00084261 RMS(Int)= 0.00669211 Iteration 7 RMS(Cart)= 0.00056355 RMS(Int)= 0.00690060 Iteration 8 RMS(Cart)= 0.00037692 RMS(Int)= 0.00704222 Iteration 9 RMS(Cart)= 0.00025210 RMS(Int)= 0.00713786 Iteration 10 RMS(Cart)= 0.00016862 RMS(Int)= 0.00720221 Iteration 11 RMS(Cart)= 0.00011278 RMS(Int)= 0.00724543 Iteration 12 RMS(Cart)= 0.00007543 RMS(Int)= 0.00727441 Iteration 13 RMS(Cart)= 0.00005045 RMS(Int)= 0.00729382 Iteration 14 RMS(Cart)= 0.00003375 RMS(Int)= 0.00730682 Iteration 15 RMS(Cart)= 0.00002257 RMS(Int)= 0.00731553 Iteration 16 RMS(Cart)= 0.00001510 RMS(Int)= 0.00732135 Iteration 17 RMS(Cart)= 0.00001010 RMS(Int)= 0.00732525 Iteration 18 RMS(Cart)= 0.00000675 RMS(Int)= 0.00732785 Iteration 19 RMS(Cart)= 0.00000452 RMS(Int)= 0.00732960 Iteration 20 RMS(Cart)= 0.00000302 RMS(Int)= 0.00733076 Iteration 21 RMS(Cart)= 0.00000202 RMS(Int)= 0.00733154 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00733207 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00733241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135925 -0.209148 -0.085738 2 6 0 0.045927 -0.085680 1.431659 3 6 0 1.513132 -0.188459 1.931031 4 6 0 2.611910 0.254861 0.961631 5 1 0 3.592148 0.169828 1.437213 6 1 0 2.629916 -0.360678 0.060672 7 1 0 2.491383 1.296573 0.650087 8 1 0 -1.193499 -0.117757 -0.347047 9 1 0 0.405936 0.567592 -0.627245 10 1 0 0.208688 -1.179506 -0.458387 11 1 0 1.698991 -1.228404 2.226887 12 1 0 1.612214 0.398187 2.849163 13 6 0 -0.838717 -1.113162 2.143659 14 1 0 -1.893566 -0.975940 1.891572 15 1 0 -0.556518 -2.131918 1.859020 16 1 0 -0.741978 -1.034710 3.230058 17 1 0 -0.318611 0.908701 1.721319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533235 0.000000 3 C 2.605221 1.553264 0.000000 4 C 2.977060 2.630811 1.530875 0.000000 5 H 4.044939 3.555418 2.166687 1.092829 0.000000 6 H 2.773856 2.938066 2.185202 1.091302 1.761304 7 H 3.116309 2.915774 2.191600 1.093960 1.760909 8 H 1.093205 2.168180 3.538431 4.041364 5.115536 9 H 1.090948 2.189853 2.888299 2.736540 3.817348 10 H 1.095089 2.189799 2.897079 3.138365 4.106312 11 H 3.123145 2.161210 1.097069 2.152758 2.482475 12 H 3.469653 2.167187 1.094046 2.140727 2.442517 13 C 2.506266 1.531423 2.536037 3.895574 4.666657 14 H 2.754455 2.183051 3.496752 4.762244 5.622480 15 H 2.766953 2.175469 2.840013 4.067057 4.763128 16 H 3.470354 2.180754 2.736629 4.249390 4.842505 17 H 2.132702 1.097992 2.145466 3.097190 3.990074 6 7 8 9 10 6 H 0.000000 7 H 1.764393 0.000000 8 H 3.852759 4.070990 0.000000 9 H 2.506193 2.551878 1.762500 0.000000 10 H 2.608111 3.545472 1.762339 1.766288 0.000000 11 H 2.512381 3.080534 4.028049 3.611601 3.071496 12 H 3.063867 2.532977 4.284155 3.683642 3.924141 13 C 4.115396 4.373459 2.705609 3.471599 2.805726 14 H 4.918600 5.092482 2.497596 3.743612 3.159623 15 H 4.065060 4.744025 3.054395 3.794099 2.619733 16 H 4.676430 4.748237 3.720264 4.331728 3.811740 17 H 3.614262 3.032170 2.469248 2.481346 3.064274 11 12 13 14 15 11 H 0.000000 12 H 1.743719 0.000000 13 C 2.541686 2.964620 0.000000 14 H 3.616993 3.885318 1.093199 0.000000 15 H 2.457435 3.476379 1.094769 1.767779 0.000000 16 H 2.646167 2.782174 1.093516 1.766679 1.765788 17 H 2.982204 2.293631 2.129980 2.461978 3.053019 16 17 16 H 0.000000 17 H 2.496474 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2412144 3.4053860 2.5677070 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1326377814 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.94D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003872 -0.005644 -0.003513 Rot= 0.999999 0.000928 0.000362 -0.000368 Ang= 0.12 deg. 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. SCF Done: E(RB3LYP) = -197.829185742 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001718264 -0.000736732 -0.000146647 2 6 -0.001088399 0.003753795 0.000325540 3 6 -0.000408688 -0.003862929 -0.001176916 4 6 -0.000448560 0.001017706 0.000196197 5 1 0.000000788 -0.000018563 -0.000049667 6 1 0.000255710 0.000081732 -0.000361477 7 1 -0.000490629 -0.000114105 0.000254029 8 1 0.000151301 0.000076491 0.000090974 9 1 0.000093644 0.000058170 -0.000574086 10 1 0.000202694 0.000059246 0.000452920 11 1 0.001583038 0.000257798 -0.001540280 12 1 -0.001751571 -0.000844236 0.001178134 13 6 0.000327841 0.000236842 0.002909201 14 1 0.000134802 0.000074911 0.000010213 15 1 0.000047509 0.000118478 -0.000030837 16 1 -0.000264822 -0.000292543 0.000277657 17 1 -0.000062922 0.000133940 -0.001814955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862929 RMS 0.001085835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002757053 RMS 0.000819324 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 8 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.00323 0.00358 0.01281 0.03534 Eigenvalues --- 0.04216 0.04590 0.04991 0.05222 0.05314 Eigenvalues --- 0.05465 0.05478 0.05518 0.05534 0.08381 Eigenvalues --- 0.11333 0.12202 0.14577 0.15113 0.15788 Eigenvalues --- 0.15976 0.16038 0.16087 0.16358 0.16597 Eigenvalues --- 0.17111 0.18165 0.24195 0.27128 0.28075 Eigenvalues --- 0.29579 0.31871 0.34095 0.34472 0.34705 Eigenvalues --- 0.34787 0.34808 0.34832 0.34857 0.34962 Eigenvalues --- 0.35138 0.35211 0.35688 0.358191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.35402335D-04 EMin= 2.91950235D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02501970 RMS(Int)= 0.00034664 Iteration 2 RMS(Cart)= 0.00041455 RMS(Int)= 0.00008487 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008487 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89739 -0.00004 0.00000 -0.00035 -0.00035 2.89704 R2 2.06586 -0.00016 0.00000 0.00007 0.00007 2.06593 R3 2.06159 0.00037 0.00000 -0.00015 -0.00015 2.06145 R4 2.06942 -0.00014 0.00000 0.00022 0.00022 2.06964 R5 2.93524 -0.00144 0.00000 -0.00473 -0.00473 2.93051 R6 2.89397 0.00124 0.00000 -0.00009 -0.00009 2.89388 R7 2.07490 -0.00034 0.00000 0.00053 0.00053 2.07543 R8 2.89294 -0.00023 0.00000 -0.00014 -0.00014 2.89279 R9 2.07316 -0.00039 0.00000 0.00046 0.00046 2.07362 R10 2.06745 0.00038 0.00000 0.00025 0.00025 2.06770 R11 2.06515 -0.00002 0.00000 0.00005 0.00005 2.06520 R12 2.06226 0.00026 0.00000 -0.00027 -0.00027 2.06199 R13 2.06729 -0.00013 0.00000 0.00009 0.00009 2.06738 R14 2.06585 -0.00012 0.00000 -0.00002 -0.00002 2.06583 R15 2.06881 -0.00009 0.00000 0.00002 0.00002 2.06884 R16 2.06645 0.00023 0.00000 -0.00004 -0.00004 2.06641 A1 1.92258 -0.00007 0.00000 0.00189 0.00189 1.92447 A2 1.95518 0.00078 0.00000 -0.00024 -0.00024 1.95495 A3 1.95067 -0.00079 0.00000 -0.00172 -0.00172 1.94896 A4 1.87793 -0.00022 0.00000 -0.00000 -0.00000 1.87793 A5 1.87252 0.00035 0.00000 0.00033 0.00033 1.87285 A6 1.88145 -0.00005 0.00000 -0.00022 -0.00022 1.88123 A7 2.00963 -0.00220 0.00000 -0.01261 -0.01283 1.99680 A8 1.91514 0.00276 0.00000 0.03083 0.03092 1.94606 A9 1.86987 -0.00016 0.00000 -0.02028 -0.02043 1.84944 A10 1.93028 -0.00115 0.00000 -0.00088 -0.00085 1.92943 A11 1.86369 0.00146 0.00000 -0.00009 -0.00031 1.86338 A12 1.86835 -0.00066 0.00000 0.00211 0.00227 1.87062 A13 2.04343 -0.00153 0.00000 -0.00347 -0.00365 2.03978 A14 1.88541 0.00170 0.00000 0.00112 0.00086 1.88628 A15 1.89639 -0.00090 0.00000 -0.00037 -0.00051 1.89588 A16 1.90041 -0.00028 0.00000 -0.02603 -0.02604 1.87437 A17 1.88718 0.00129 0.00000 0.02811 0.02817 1.91535 A18 1.84070 -0.00016 0.00000 0.00099 0.00121 1.84190 A19 1.92377 0.00012 0.00000 0.00163 0.00163 1.92540 A20 1.95119 0.00067 0.00000 -0.00076 -0.00076 1.95044 A21 1.95737 -0.00092 0.00000 -0.00189 -0.00189 1.95548 A22 1.87611 -0.00023 0.00000 0.00037 0.00037 1.87648 A23 1.87219 0.00032 0.00000 0.00065 0.00066 1.87285 A24 1.87948 0.00005 0.00000 0.00010 0.00010 1.87958 A25 1.94547 -0.00021 0.00000 0.00023 0.00023 1.94570 A26 1.93324 -0.00022 0.00000 0.00042 0.00042 1.93367 A27 1.94192 0.00067 0.00000 0.00017 0.00017 1.94209 A28 1.88135 0.00012 0.00000 -0.00048 -0.00048 1.88086 A29 1.88121 -0.00020 0.00000 -0.00026 -0.00026 1.88095 A30 1.87786 -0.00017 0.00000 -0.00013 -0.00013 1.87773 D1 -3.13380 -0.00055 0.00000 0.00479 0.00468 -3.12911 D2 0.95842 0.00041 0.00000 -0.00992 -0.00998 0.94845 D3 -1.06409 -0.00016 0.00000 -0.01722 -0.01707 -1.08115 D4 -1.04415 -0.00036 0.00000 0.00590 0.00580 -1.03835 D5 3.04807 0.00060 0.00000 -0.00881 -0.00886 3.03921 D6 1.02555 0.00003 0.00000 -0.01611 -0.01595 1.00961 D7 1.06947 -0.00044 0.00000 0.00422 0.00412 1.07360 D8 -1.12149 0.00052 0.00000 -0.01049 -0.01054 -1.13203 D9 3.13918 -0.00004 0.00000 -0.01778 -0.01763 3.12156 D10 0.48869 0.00071 0.00000 0.00000 0.00001 0.48870 D11 -1.66290 0.00080 0.00000 0.03638 0.03642 -1.62648 D12 2.63162 0.00057 0.00000 0.03483 0.03482 2.66644 D13 2.67181 0.00176 0.00000 0.03117 0.03112 2.70292 D14 0.52022 0.00184 0.00000 0.06756 0.06753 0.58775 D15 -1.46845 0.00162 0.00000 0.06600 0.06593 -1.40252 D16 -1.58447 0.00121 0.00000 0.03317 0.03320 -1.55127 D17 2.54713 0.00130 0.00000 0.06955 0.06961 2.61674 D18 0.55847 0.00107 0.00000 0.06800 0.06801 0.62648 D19 -1.02317 -0.00078 0.00000 0.00152 0.00153 -1.02164 D20 1.07156 -0.00092 0.00000 0.00135 0.00136 1.07292 D21 -3.12362 -0.00084 0.00000 0.00158 0.00159 -3.12203 D22 3.02431 0.00086 0.00000 -0.00475 -0.00484 3.01947 D23 -1.16414 0.00073 0.00000 -0.00493 -0.00501 -1.16915 D24 0.92386 0.00080 0.00000 -0.00470 -0.00478 0.91908 D25 1.00030 0.00010 0.00000 -0.00539 -0.00531 0.99499 D26 3.09504 -0.00004 0.00000 -0.00556 -0.00549 3.08955 D27 -1.10015 0.00004 0.00000 -0.00533 -0.00526 -1.10541 D28 3.10653 -0.00084 0.00000 0.00645 0.00642 3.11295 D29 -1.09110 -0.00062 0.00000 0.00751 0.00748 -1.08362 D30 1.02190 -0.00073 0.00000 0.00575 0.00573 1.02763 D31 -1.03276 0.00007 0.00000 -0.01619 -0.01605 -1.04881 D32 1.05279 0.00030 0.00000 -0.01513 -0.01499 1.03780 D33 -3.11739 0.00019 0.00000 -0.01688 -0.01674 -3.13413 D34 0.95887 0.00041 0.00000 -0.01369 -0.01380 0.94507 D35 3.04442 0.00063 0.00000 -0.01263 -0.01274 3.03168 D36 -1.12576 0.00053 0.00000 -0.01438 -0.01449 -1.14025 Item Value Threshold Converged? Maximum Force 0.003064 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.090221 0.001800 NO RMS Displacement 0.025074 0.001200 NO Predicted change in Energy=-3.264860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118141 -0.211088 -0.091727 2 6 0 0.042575 -0.097616 1.428645 3 6 0 1.507661 -0.196203 1.927302 4 6 0 2.600567 0.262899 0.958732 5 1 0 3.584037 0.175237 1.427173 6 1 0 2.614847 -0.340533 0.049724 7 1 0 2.473470 1.308180 0.661928 8 1 0 -1.171762 -0.120382 -0.368917 9 1 0 0.430331 0.569851 -0.620225 10 1 0 0.234717 -1.178541 -0.464556 11 1 0 1.711777 -1.244540 2.179144 12 1 0 1.593918 0.353613 2.869368 13 6 0 -0.844435 -1.106603 2.163678 14 1 0 -1.899797 -0.967774 1.914675 15 1 0 -0.570250 -2.132216 1.896307 16 1 0 -0.741737 -1.009142 3.247971 17 1 0 -0.316345 0.905239 1.696334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533048 0.000000 3 C 2.592283 1.550760 0.000000 4 C 2.952880 2.625664 1.530799 0.000000 5 H 4.020252 3.551958 2.167817 1.092857 0.000000 6 H 2.739706 2.928654 2.184488 1.091160 1.761452 7 H 3.097195 2.910905 2.190234 1.094010 1.761397 8 H 1.093243 2.169415 3.529544 4.017465 5.092245 9 H 1.090870 2.189460 2.870082 2.701342 3.780664 10 H 1.095206 2.188499 2.882075 3.114602 4.077904 11 H 3.094104 2.159843 1.097314 2.133478 2.467100 12 H 3.466716 2.164707 1.094179 2.161505 2.464207 13 C 2.533042 1.531377 2.533192 3.898137 4.668717 14 H 2.787923 2.183164 3.493745 4.762526 5.622861 15 H 2.801323 2.175743 2.840214 4.082854 4.775199 16 H 3.489891 2.180819 2.732184 4.246139 4.840493 17 H 2.117222 1.098271 2.143250 3.076529 3.977226 6 7 8 9 10 6 H 0.000000 7 H 1.764380 0.000000 8 H 3.816037 4.048598 0.000000 9 H 2.459622 2.522591 1.762464 0.000000 10 H 2.575220 3.530547 1.762677 1.766175 0.000000 11 H 2.483383 3.065697 4.008884 3.573596 3.029061 12 H 3.078072 2.560781 4.284875 3.684828 3.912796 13 C 4.125809 4.369774 2.737483 3.490794 2.842069 14 H 4.924782 5.086728 2.542223 3.770875 3.203328 15 H 4.094488 4.756494 3.088775 3.825606 2.670420 16 H 4.684279 4.732352 3.749226 4.339343 3.842527 17 H 3.585409 3.002569 2.459451 2.456919 3.052090 11 12 13 14 15 11 H 0.000000 12 H 1.744819 0.000000 13 C 2.559979 2.928446 0.000000 14 H 3.631806 3.855327 1.093190 0.000000 15 H 2.464876 3.436541 1.094782 1.767472 0.000000 16 H 2.686547 2.730518 1.093497 1.766491 1.765700 17 H 2.994652 2.308551 2.131853 2.462351 3.054601 16 17 16 H 0.000000 17 H 2.500678 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2202305 3.4228330 2.5698489 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2298470212 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.93D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001512 -0.006502 -0.000262 Rot= 1.000000 0.000887 0.000129 -0.000290 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829500887 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431034 -0.004174207 0.000311366 2 6 0.000451348 0.007850952 0.000162478 3 6 0.000383438 -0.007704552 -0.002237099 4 6 -0.000356648 0.003967647 0.001650548 5 1 -0.000061289 0.000013126 0.000006412 6 1 0.000088841 -0.000012587 -0.000003881 7 1 0.000023798 0.000052419 -0.000040835 8 1 0.000022477 -0.000017186 0.000067982 9 1 -0.000052495 0.000021647 -0.000007783 10 1 0.000012336 -0.000015970 -0.000013161 11 1 -0.000010412 -0.000025709 0.000053262 12 1 -0.000129277 0.000001874 0.000005554 13 6 0.000042283 -0.000016681 0.000056460 14 1 0.000044037 0.000036175 -0.000032075 15 1 0.000025861 0.000037839 -0.000009331 16 1 0.000005368 0.000006960 0.000025573 17 1 -0.000058630 -0.000021745 0.000004529 ------------------------------------------------------------------- Cartesian Forces: Max 0.007850952 RMS 0.001786347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003712037 RMS 0.000715079 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 8 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.15D-04 DEPred=-3.26D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.0735D+00 5.0994D-01 Trust test= 9.65D-01 RLast= 1.70D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00322 0.00358 0.01374 0.03501 Eigenvalues --- 0.04251 0.04661 0.04940 0.05232 0.05323 Eigenvalues --- 0.05462 0.05475 0.05515 0.05527 0.08351 Eigenvalues --- 0.11109 0.12193 0.14560 0.15151 0.15746 Eigenvalues --- 0.15968 0.16040 0.16081 0.16354 0.16619 Eigenvalues --- 0.16952 0.18347 0.24160 0.27148 0.28163 Eigenvalues --- 0.29662 0.31898 0.34105 0.34472 0.34703 Eigenvalues --- 0.34787 0.34808 0.34832 0.34858 0.34962 Eigenvalues --- 0.35138 0.35212 0.35687 0.358141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43313564D-06 EMin= 2.91677027D-03 Quartic linear search produced a step of -0.01104. Iteration 1 RMS(Cart)= 0.00297088 RMS(Int)= 0.00000673 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89704 -0.00000 0.00000 -0.00002 -0.00002 2.89702 R2 2.06593 -0.00004 -0.00000 -0.00013 -0.00013 2.06580 R3 2.06145 -0.00001 0.00000 -0.00000 0.00000 2.06145 R4 2.06964 0.00002 -0.00000 0.00003 0.00003 2.06967 R5 2.93051 -0.00001 0.00005 -0.00023 -0.00018 2.93033 R6 2.89388 -0.00009 0.00000 -0.00023 -0.00023 2.89366 R7 2.07543 0.00000 -0.00001 -0.00001 -0.00002 2.07541 R8 2.89279 -0.00003 0.00000 -0.00012 -0.00012 2.89267 R9 2.07362 0.00003 -0.00001 0.00011 0.00010 2.07372 R10 2.06770 -0.00000 -0.00000 -0.00003 -0.00003 2.06767 R11 2.06520 -0.00005 -0.00000 -0.00015 -0.00015 2.06505 R12 2.06199 0.00001 0.00000 0.00005 0.00005 2.06205 R13 2.06738 0.00006 -0.00000 0.00014 0.00014 2.06751 R14 2.06583 -0.00003 0.00000 -0.00010 -0.00010 2.06573 R15 2.06884 -0.00003 -0.00000 -0.00007 -0.00007 2.06876 R16 2.06641 0.00003 0.00000 0.00007 0.00008 2.06649 A1 1.92447 -0.00010 -0.00002 -0.00083 -0.00085 1.92362 A2 1.95495 0.00004 0.00000 0.00022 0.00023 1.95517 A3 1.94896 0.00002 0.00002 0.00019 0.00021 1.94917 A4 1.87793 0.00002 0.00000 0.00000 0.00000 1.87793 A5 1.87285 0.00003 -0.00000 0.00006 0.00006 1.87291 A6 1.88123 -0.00000 0.00000 0.00036 0.00036 1.88159 A7 1.99680 0.00065 0.00014 0.00060 0.00074 1.99754 A8 1.94606 -0.00159 -0.00034 0.00057 0.00022 1.94629 A9 1.84944 0.00114 0.00023 -0.00032 -0.00009 1.84934 A10 1.92943 -0.00013 0.00001 -0.00107 -0.00106 1.92837 A11 1.86338 0.00005 0.00000 0.00072 0.00073 1.86411 A12 1.87062 -0.00002 -0.00003 -0.00053 -0.00055 1.87007 A13 2.03978 0.00018 0.00004 0.00034 0.00038 2.04016 A14 1.88628 -0.00005 -0.00001 0.00054 0.00054 1.88681 A15 1.89588 -0.00012 0.00001 -0.00181 -0.00180 1.89407 A16 1.87437 0.00144 0.00029 0.00039 0.00068 1.87505 A17 1.91535 -0.00142 -0.00031 0.00067 0.00035 1.91570 A18 1.84190 0.00000 -0.00001 -0.00014 -0.00015 1.84175 A19 1.92540 -0.00007 -0.00002 -0.00048 -0.00050 1.92490 A20 1.95044 0.00009 0.00001 0.00055 0.00056 1.95099 A21 1.95548 0.00005 0.00002 0.00031 0.00033 1.95581 A22 1.87648 -0.00003 -0.00000 -0.00030 -0.00031 1.87617 A23 1.87285 -0.00001 -0.00001 -0.00024 -0.00025 1.87260 A24 1.87958 -0.00004 -0.00000 0.00013 0.00013 1.87970 A25 1.94570 -0.00007 -0.00000 -0.00049 -0.00049 1.94520 A26 1.93367 -0.00004 -0.00000 -0.00027 -0.00028 1.93339 A27 1.94209 0.00002 -0.00000 0.00010 0.00010 1.94218 A28 1.88086 0.00005 0.00001 0.00027 0.00027 1.88114 A29 1.88095 0.00003 0.00000 0.00027 0.00028 1.88123 A30 1.87773 0.00002 0.00000 0.00016 0.00016 1.87790 D1 -3.12911 -0.00074 -0.00005 -0.00524 -0.00529 -3.13440 D2 0.94845 0.00025 0.00011 -0.00475 -0.00464 0.94381 D3 -1.08115 0.00044 0.00019 -0.00422 -0.00404 -1.08519 D4 -1.03835 -0.00076 -0.00006 -0.00565 -0.00571 -1.04406 D5 3.03921 0.00023 0.00010 -0.00516 -0.00506 3.03415 D6 1.00961 0.00041 0.00018 -0.00463 -0.00446 1.00515 D7 1.07360 -0.00072 -0.00005 -0.00489 -0.00493 1.06866 D8 -1.13203 0.00027 0.00012 -0.00440 -0.00428 -1.13631 D9 3.12156 0.00046 0.00019 -0.00388 -0.00368 3.11787 D10 0.48870 0.00371 -0.00000 0.00000 -0.00000 0.48869 D11 -1.62648 0.00173 -0.00040 -0.00118 -0.00158 -1.62807 D12 2.66644 0.00182 -0.00038 -0.00038 -0.00076 2.66568 D13 2.70292 0.00197 -0.00034 0.00035 0.00001 2.70293 D14 0.58775 -0.00001 -0.00075 -0.00083 -0.00158 0.58617 D15 -1.40252 0.00007 -0.00073 -0.00003 -0.00076 -1.40327 D16 -1.55127 0.00190 -0.00037 -0.00042 -0.00079 -1.55206 D17 2.61674 -0.00008 -0.00077 -0.00161 -0.00238 2.61437 D18 0.62648 0.00001 -0.00075 -0.00080 -0.00155 0.62492 D19 -1.02164 -0.00032 -0.00002 0.00083 0.00082 -1.02082 D20 1.07292 -0.00033 -0.00002 0.00067 0.00065 1.07358 D21 -3.12203 -0.00033 -0.00002 0.00075 0.00073 -3.12130 D22 3.01947 0.00016 0.00005 0.00044 0.00050 3.01997 D23 -1.16915 0.00015 0.00006 0.00027 0.00033 -1.16882 D24 0.91908 0.00016 0.00005 0.00036 0.00041 0.91949 D25 0.99499 0.00018 0.00006 0.00044 0.00050 0.99549 D26 3.08955 0.00017 0.00006 0.00027 0.00033 3.08988 D27 -1.10541 0.00018 0.00006 0.00036 0.00042 -1.10499 D28 3.11295 -0.00083 -0.00007 -0.00600 -0.00607 3.10688 D29 -1.08362 -0.00086 -0.00008 -0.00634 -0.00642 -1.09005 D30 1.02763 -0.00081 -0.00006 -0.00557 -0.00563 1.02200 D31 -1.04881 0.00036 0.00018 -0.00474 -0.00457 -1.05338 D32 1.03780 0.00034 0.00017 -0.00509 -0.00492 1.03288 D33 -3.13413 0.00039 0.00018 -0.00432 -0.00413 -3.13826 D34 0.94507 0.00041 0.00015 -0.00436 -0.00421 0.94086 D35 3.03168 0.00039 0.00014 -0.00470 -0.00456 3.02712 D36 -1.14025 0.00044 0.00016 -0.00393 -0.00377 -1.14402 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.010317 0.001800 NO RMS Displacement 0.002971 0.001200 NO Predicted change in Energy=-1.738291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119156 -0.209723 -0.092078 2 6 0 0.042740 -0.097197 1.428228 3 6 0 1.507647 -0.197162 1.926843 4 6 0 2.601301 0.261373 0.958946 5 1 0 3.583682 0.178196 1.430294 6 1 0 2.620034 -0.345419 0.052225 7 1 0 2.472356 1.305304 0.657956 8 1 0 -1.173630 -0.123251 -0.367091 9 1 0 0.424871 0.574353 -0.620526 10 1 0 0.237155 -1.175302 -0.466528 11 1 0 1.710983 -1.245408 2.179924 12 1 0 1.592580 0.353272 2.868652 13 6 0 -0.843729 -1.106247 2.163575 14 1 0 -1.899030 -0.967231 1.914648 15 1 0 -0.569351 -2.131671 1.895840 16 1 0 -0.740647 -1.008856 3.247878 17 1 0 -0.316372 0.905351 1.696770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533037 0.000000 3 C 2.592815 1.550665 0.000000 4 C 2.954229 2.625839 1.530738 0.000000 5 H 4.022327 3.551636 2.167343 1.092777 0.000000 6 H 2.746343 2.932139 2.184852 1.091188 1.761211 7 H 3.094155 2.909185 2.190466 1.094081 1.761229 8 H 1.093172 2.168734 3.529426 4.019504 5.094457 9 H 1.090870 2.189611 2.873453 2.707311 3.786937 10 H 1.095223 2.188655 2.880822 3.112105 4.077884 11 H 3.095811 2.160201 1.097367 2.133973 2.468926 12 H 3.465967 2.163272 1.094164 2.161698 2.462522 13 C 2.533127 1.531257 2.532084 3.897403 4.667919 14 H 2.787242 2.182667 3.492650 4.761912 5.621987 15 H 2.801496 2.175409 2.838522 4.081356 4.774925 16 H 3.490010 2.180812 2.731081 4.245151 4.838649 17 H 2.117135 1.098261 2.143715 3.077646 3.976202 6 7 8 9 10 6 H 0.000000 7 H 1.764541 0.000000 8 H 3.823228 4.047803 0.000000 9 H 2.473320 2.522102 1.762410 0.000000 10 H 2.576029 3.523350 1.762672 1.766421 0.000000 11 H 2.482631 3.066302 4.008431 3.578845 3.029982 12 H 3.078326 2.562723 4.283576 3.686025 3.911156 13 C 4.127265 4.367939 2.734847 3.490700 2.844384 14 H 4.927190 5.084556 2.538669 3.768833 3.205710 15 H 4.094117 4.753645 3.085411 3.826636 2.673177 16 H 4.684711 4.731429 3.746968 4.339300 3.844556 17 H 3.590463 3.002682 2.460170 2.455374 3.052108 11 12 13 14 15 11 H 0.000000 12 H 1.744747 0.000000 13 C 2.558552 2.926249 0.000000 14 H 3.630420 3.852946 1.093137 0.000000 15 H 2.462944 3.434422 1.094742 1.767574 0.000000 16 H 2.684580 2.728214 1.093537 1.766659 1.765804 17 H 2.994890 2.306988 2.131324 2.461471 3.054035 16 17 16 H 0.000000 17 H 2.500026 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2167564 3.4235134 2.5698750 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2294407745 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.92D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000031 0.000801 -0.000004 Rot= 1.000000 -0.000108 -0.000054 0.000151 Ang= -0.02 deg. 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. SCF Done: E(RB3LYP) = -197.829502394 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422992 -0.004227794 0.000370963 2 6 0.000449610 0.007707525 0.000187020 3 6 0.000279573 -0.007471481 -0.002170800 4 6 -0.000322024 0.003996700 0.001654782 5 1 0.000014183 -0.000002436 0.000000465 6 1 -0.000000550 -0.000001156 -0.000016539 7 1 0.000005534 -0.000002587 -0.000007691 8 1 -0.000010251 0.000003093 -0.000012756 9 1 0.000016267 0.000000653 0.000002353 10 1 -0.000000224 0.000007908 -0.000008987 11 1 -0.000016209 0.000018414 -0.000018210 12 1 0.000017288 0.000003470 0.000021498 13 6 -0.000025574 -0.000037383 -0.000002750 14 1 -0.000009544 -0.000005963 0.000005192 15 1 -0.000003956 -0.000000526 0.000003733 16 1 0.000001462 0.000003987 -0.000009060 17 1 0.000027405 0.000007575 0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.007707525 RMS 0.001756049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003691661 RMS 0.000708929 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 8 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.51D-06 DEPred=-1.74D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.0735D+00 6.3759D-02 Trust test= 8.67D-01 RLast= 2.13D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00294 0.00323 0.00363 0.01425 0.03525 Eigenvalues --- 0.04282 0.04674 0.04978 0.05248 0.05323 Eigenvalues --- 0.05470 0.05476 0.05517 0.05542 0.08325 Eigenvalues --- 0.11368 0.12224 0.14576 0.15024 0.15781 Eigenvalues --- 0.15966 0.16044 0.16073 0.16337 0.16610 Eigenvalues --- 0.17219 0.18133 0.24136 0.27047 0.28438 Eigenvalues --- 0.29760 0.31789 0.34160 0.34479 0.34692 Eigenvalues --- 0.34788 0.34810 0.34833 0.34872 0.35039 Eigenvalues --- 0.35143 0.35218 0.35687 0.358271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.42691456D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89996 0.10004 Iteration 1 RMS(Cart)= 0.00031882 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89702 0.00000 0.00000 0.00000 0.00001 2.89703 R2 2.06580 0.00001 0.00001 0.00003 0.00004 2.06583 R3 2.06145 0.00001 -0.00000 0.00002 0.00002 2.06146 R4 2.06967 -0.00000 -0.00000 -0.00001 -0.00001 2.06966 R5 2.93033 0.00003 0.00002 0.00008 0.00010 2.93043 R6 2.89366 0.00005 0.00002 0.00009 0.00012 2.89377 R7 2.07541 -0.00000 0.00000 -0.00001 -0.00001 2.07541 R8 2.89267 -0.00005 0.00001 -0.00018 -0.00017 2.89251 R9 2.07372 -0.00002 -0.00001 -0.00005 -0.00006 2.07366 R10 2.06767 0.00002 0.00000 0.00005 0.00005 2.06772 R11 2.06505 0.00001 0.00002 0.00001 0.00003 2.06508 R12 2.06205 0.00002 -0.00001 0.00005 0.00004 2.06209 R13 2.06751 -0.00000 -0.00001 0.00002 0.00001 2.06752 R14 2.06573 0.00001 0.00001 0.00001 0.00002 2.06575 R15 2.06876 -0.00000 0.00001 -0.00001 -0.00000 2.06876 R16 2.06649 -0.00001 -0.00001 -0.00001 -0.00001 2.06647 A1 1.92362 0.00001 0.00009 0.00003 0.00011 1.92373 A2 1.95517 -0.00002 -0.00002 -0.00010 -0.00012 1.95505 A3 1.94917 0.00002 -0.00002 0.00012 0.00009 1.94927 A4 1.87793 0.00000 -0.00000 0.00001 0.00001 1.87794 A5 1.87291 -0.00001 -0.00001 -0.00000 -0.00001 1.87291 A6 1.88159 -0.00001 -0.00004 -0.00006 -0.00009 1.88149 A7 1.99754 0.00049 -0.00007 0.00011 0.00004 1.99758 A8 1.94629 -0.00163 -0.00002 -0.00005 -0.00008 1.94621 A9 1.84934 0.00121 0.00001 0.00002 0.00003 1.84937 A10 1.92837 0.00008 0.00011 -0.00004 0.00006 1.92843 A11 1.86411 -0.00001 -0.00007 -0.00015 -0.00022 1.86389 A12 1.87007 -0.00004 0.00006 0.00011 0.00016 1.87023 A13 2.04016 0.00001 -0.00004 0.00003 -0.00001 2.04015 A14 1.88681 -0.00005 -0.00005 -0.00019 -0.00024 1.88657 A15 1.89407 0.00008 0.00018 0.00006 0.00024 1.89432 A16 1.87505 0.00148 -0.00007 -0.00002 -0.00009 1.87496 A17 1.91570 -0.00147 -0.00004 0.00010 0.00006 1.91577 A18 1.84175 -0.00002 0.00002 0.00001 0.00003 1.84178 A19 1.92490 0.00001 0.00005 -0.00000 0.00005 1.92495 A20 1.95099 0.00000 -0.00006 0.00006 0.00000 1.95100 A21 1.95581 0.00001 -0.00003 0.00011 0.00008 1.95589 A22 1.87617 -0.00000 0.00003 -0.00006 -0.00003 1.87614 A23 1.87260 -0.00001 0.00002 -0.00003 -0.00001 1.87259 A24 1.87970 -0.00001 -0.00001 -0.00009 -0.00010 1.87960 A25 1.94520 0.00002 0.00005 0.00005 0.00010 1.94530 A26 1.93339 0.00001 0.00003 0.00002 0.00004 1.93344 A27 1.94218 -0.00001 -0.00001 -0.00007 -0.00008 1.94210 A28 1.88114 -0.00001 -0.00003 0.00001 -0.00002 1.88112 A29 1.88123 -0.00000 -0.00003 -0.00000 -0.00003 1.88120 A30 1.87790 0.00000 -0.00002 -0.00001 -0.00002 1.87787 D1 -3.13440 -0.00064 0.00053 0.00020 0.00073 -3.13367 D2 0.94381 0.00024 0.00046 0.00022 0.00068 0.94449 D3 -1.08519 0.00042 0.00040 0.00010 0.00051 -1.08468 D4 -1.04406 -0.00064 0.00057 0.00017 0.00075 -1.04332 D5 3.03415 0.00024 0.00051 0.00018 0.00069 3.03484 D6 1.00515 0.00042 0.00045 0.00007 0.00052 1.00566 D7 1.06866 -0.00065 0.00049 0.00011 0.00061 1.06927 D8 -1.13631 0.00023 0.00043 0.00013 0.00055 -1.13576 D9 3.11787 0.00041 0.00037 0.00001 0.00038 3.11825 D10 0.48869 0.00369 0.00000 0.00000 0.00000 0.48870 D11 -1.62807 0.00178 0.00016 0.00016 0.00032 -1.62775 D12 2.66568 0.00178 0.00008 0.00021 0.00029 2.66596 D13 2.70293 0.00193 -0.00000 -0.00001 -0.00002 2.70291 D14 0.58617 0.00002 0.00016 0.00014 0.00030 0.58647 D15 -1.40327 0.00002 0.00008 0.00019 0.00027 -1.40301 D16 -1.55206 0.00193 0.00008 0.00001 0.00009 -1.55197 D17 2.61437 0.00001 0.00024 0.00016 0.00040 2.61477 D18 0.62492 0.00002 0.00016 0.00021 0.00037 0.62529 D19 -1.02082 -0.00038 -0.00008 0.00012 0.00004 -1.02078 D20 1.07358 -0.00037 -0.00007 0.00018 0.00012 1.07369 D21 -3.12130 -0.00038 -0.00007 0.00014 0.00007 -3.12123 D22 3.01997 0.00019 -0.00005 0.00005 -0.00000 3.01997 D23 -1.16882 0.00020 -0.00003 0.00011 0.00008 -1.16874 D24 0.91949 0.00019 -0.00004 0.00007 0.00002 0.91952 D25 0.99549 0.00018 -0.00005 0.00019 0.00014 0.99562 D26 3.08988 0.00019 -0.00003 0.00025 0.00021 3.09010 D27 -1.10499 0.00018 -0.00004 0.00020 0.00016 -1.10483 D28 3.10688 -0.00074 0.00061 -0.00000 0.00060 3.10749 D29 -1.09005 -0.00074 0.00064 -0.00004 0.00060 -1.08945 D30 1.02200 -0.00075 0.00056 -0.00004 0.00053 1.02253 D31 -1.05338 0.00036 0.00046 -0.00025 0.00021 -1.05317 D32 1.03288 0.00036 0.00049 -0.00029 0.00020 1.03308 D33 -3.13826 0.00036 0.00041 -0.00028 0.00013 -3.13813 D34 0.94086 0.00039 0.00042 -0.00020 0.00023 0.94109 D35 3.02712 0.00039 0.00046 -0.00023 0.00022 3.02734 D36 -1.14402 0.00039 0.00038 -0.00023 0.00015 -1.14387 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-6.062022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5507 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5313 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0942 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2151 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0231 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6793 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5977 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3101 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.807 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4508 -DE/DX = 0.0005 ! ! A8 A(1,2,13) 111.5141 -DE/DX = -0.0016 ! ! A9 A(1,2,17) 105.9595 -DE/DX = 0.0012 ! ! A10 A(3,2,13) 110.4875 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.8055 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.1469 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8926 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.1065 -DE/DX = -0.0001 ! ! A15 A(2,3,12) 108.5224 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 107.4326 -DE/DX = 0.0015 ! ! A17 A(4,3,12) 109.7618 -DE/DX = -0.0015 ! ! A18 A(11,3,12) 105.5244 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2887 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7838 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0595 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4969 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2919 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.699 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4519 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7752 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.279 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7813 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7865 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.5955 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.5879 -DE/DX = -0.0006 ! ! D2 D(8,1,2,13) 54.0763 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -62.1768 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -59.8205 -DE/DX = -0.0006 ! ! D5 D(9,1,2,13) 173.8438 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 57.5907 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 61.2298 -DE/DX = -0.0006 ! ! D8 D(10,1,2,13) -65.1059 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 178.6409 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 28.0001 -DE/DX = 0.0037 ! ! D11 D(1,2,3,11) -93.2813 -DE/DX = 0.0018 ! ! D12 D(1,2,3,12) 152.732 -DE/DX = 0.0018 ! ! D13 D(13,2,3,4) 154.8665 -DE/DX = 0.0019 ! ! D14 D(13,2,3,11) 33.585 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -80.4017 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -88.9264 -DE/DX = 0.0019 ! ! D17 D(17,2,3,11) 149.7921 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 35.8054 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.4889 -DE/DX = -0.0004 ! ! D20 D(1,2,13,15) 61.5113 -DE/DX = -0.0004 ! ! D21 D(1,2,13,16) -178.8373 -DE/DX = -0.0004 ! ! D22 D(3,2,13,14) 173.0314 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -66.9684 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 52.6831 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.0371 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 177.0373 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -63.3113 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) 178.0114 -DE/DX = -0.0007 ! ! D29 D(2,3,4,6) -62.455 -DE/DX = -0.0007 ! ! D30 D(2,3,4,7) 58.5562 -DE/DX = -0.0007 ! ! D31 D(11,3,4,5) -60.3541 -DE/DX = 0.0004 ! ! D32 D(11,3,4,6) 59.1795 -DE/DX = 0.0004 ! ! D33 D(11,3,4,7) -179.8093 -DE/DX = 0.0004 ! ! D34 D(12,3,4,5) 53.9075 -DE/DX = 0.0004 ! ! D35 D(12,3,4,6) 173.441 -DE/DX = 0.0004 ! ! D36 D(12,3,4,7) -65.5477 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00948203 RMS(Int)= 0.00630633 Iteration 2 RMS(Cart)= 0.00005478 RMS(Int)= 0.00630624 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630624 Iteration 1 RMS(Cart)= 0.00633750 RMS(Int)= 0.00421908 Iteration 2 RMS(Cart)= 0.00423710 RMS(Int)= 0.00466272 Iteration 3 RMS(Cart)= 0.00283308 RMS(Int)= 0.00536457 Iteration 4 RMS(Cart)= 0.00189447 RMS(Int)= 0.00595452 Iteration 5 RMS(Cart)= 0.00126690 RMS(Int)= 0.00638785 Iteration 6 RMS(Cart)= 0.00084726 RMS(Int)= 0.00669151 Iteration 7 RMS(Cart)= 0.00056664 RMS(Int)= 0.00689995 Iteration 8 RMS(Cart)= 0.00037897 RMS(Int)= 0.00704153 Iteration 9 RMS(Cart)= 0.00025346 RMS(Int)= 0.00713713 Iteration 10 RMS(Cart)= 0.00016952 RMS(Int)= 0.00720146 Iteration 11 RMS(Cart)= 0.00011338 RMS(Int)= 0.00724466 Iteration 12 RMS(Cart)= 0.00007583 RMS(Int)= 0.00727362 Iteration 13 RMS(Cart)= 0.00005072 RMS(Int)= 0.00729303 Iteration 14 RMS(Cart)= 0.00003392 RMS(Int)= 0.00730602 Iteration 15 RMS(Cart)= 0.00002269 RMS(Int)= 0.00731472 Iteration 16 RMS(Cart)= 0.00001518 RMS(Int)= 0.00732054 Iteration 17 RMS(Cart)= 0.00001015 RMS(Int)= 0.00732444 Iteration 18 RMS(Cart)= 0.00000679 RMS(Int)= 0.00732704 Iteration 19 RMS(Cart)= 0.00000454 RMS(Int)= 0.00732878 Iteration 20 RMS(Cart)= 0.00000304 RMS(Int)= 0.00732995 Iteration 21 RMS(Cart)= 0.00000203 RMS(Int)= 0.00733073 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00733125 Iteration 23 RMS(Cart)= 0.00000091 RMS(Int)= 0.00733160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133746 -0.234801 -0.090497 2 6 0 0.052410 -0.090977 1.424434 3 6 0 1.517203 -0.214127 1.918389 4 6 0 2.611584 0.282256 0.970244 5 1 0 3.592603 0.190886 1.442954 6 1 0 2.638266 -0.295406 0.044802 7 1 0 2.476692 1.334324 0.701766 8 1 0 -1.191008 -0.140237 -0.351930 9 1 0 0.412631 0.530116 -0.644105 10 1 0 0.204265 -1.213056 -0.448731 11 1 0 1.706206 -1.267098 2.162726 12 1 0 1.613236 0.327671 2.864174 13 6 0 -0.847133 -1.092568 2.154226 14 1 0 -1.900496 -0.939175 1.905458 15 1 0 -0.585433 -2.120019 1.881589 16 1 0 -0.743483 -1.001834 3.239046 17 1 0 -0.292365 0.914424 1.701009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533087 0.000000 3 C 2.600324 1.550734 0.000000 4 C 2.988203 2.625826 1.530701 0.000000 5 H 4.051957 3.551444 2.167338 1.092795 0.000000 6 H 2.775974 2.937997 2.184884 1.091260 1.761268 7 H 3.147097 2.903596 2.190545 1.094131 1.761268 8 H 1.093203 2.168868 3.534716 4.048006 5.119979 9 H 1.090920 2.189605 2.887967 2.739151 3.818784 10 H 1.095247 2.188805 2.885295 3.169327 4.126785 11 H 3.086758 2.159485 1.097347 2.154582 2.490438 12 H 3.478276 2.164323 1.094201 2.141433 2.440588 13 C 2.506684 1.531325 2.533251 3.905724 4.675940 14 H 2.757060 2.182811 3.493784 4.767115 5.627173 15 H 2.765355 2.175510 2.838108 4.101511 4.794649 16 H 3.470731 2.180807 2.734103 4.248862 4.842537 17 H 2.134332 1.098269 2.143693 3.060486 3.960186 6 7 8 9 10 6 H 0.000000 7 H 1.764576 0.000000 8 H 3.852897 4.091042 0.000000 9 H 2.471747 2.592000 1.762498 0.000000 10 H 2.647644 3.602320 1.762696 1.766419 0.000000 11 H 2.509686 3.081468 3.998394 3.575138 3.013047 12 H 3.063947 2.536713 4.292558 3.713550 3.915913 13 C 4.151281 4.364315 2.702961 3.471420 2.809864 14 H 4.947407 5.077149 2.497493 3.742945 3.169737 15 H 4.134638 4.764564 3.045466 3.794532 2.622326 16 H 4.705152 4.718575 3.719910 4.331550 3.813468 17 H 3.577053 2.973630 2.476778 2.478764 3.064995 11 12 13 14 15 11 H 0.000000 12 H 1.744695 0.000000 13 C 2.559310 2.928228 0.000000 14 H 3.630704 3.856209 1.093155 0.000000 15 H 2.461325 3.433774 1.094748 1.767584 0.000000 16 H 2.688829 2.731710 1.093531 1.766652 1.765788 17 H 2.994412 2.308365 2.131007 2.462461 3.053906 16 17 16 H 0.000000 17 H 2.498221 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2750944 3.3978550 2.5620043 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1527111383 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.98D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003949 -0.005607 -0.003837 Rot= 0.999999 0.000931 0.000368 -0.000370 Ang= 0.12 deg. 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. SCF Done: E(RB3LYP) = -197.829961156 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001701683 -0.000751528 -0.000132242 2 6 -0.001066866 0.003683491 0.000390037 3 6 -0.000417914 -0.003766868 -0.001255322 4 6 -0.000470295 0.000974789 0.000259152 5 1 0.000005967 -0.000023604 -0.000058834 6 1 0.000256750 0.000099163 -0.000381326 7 1 -0.000478957 -0.000145723 0.000245674 8 1 0.000156827 0.000084522 0.000087079 9 1 0.000111647 0.000055753 -0.000582108 10 1 0.000191754 0.000080732 0.000455438 11 1 0.001577248 0.000351696 -0.001509414 12 1 -0.001748638 -0.000897798 0.001133359 13 6 0.000330253 0.000253586 0.002908521 14 1 0.000132988 0.000069681 0.000002855 15 1 0.000047570 0.000114850 -0.000031536 16 1 -0.000267026 -0.000280851 0.000275357 17 1 -0.000062991 0.000098108 -0.001806690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003766868 RMS 0.001074746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002757874 RMS 0.000816583 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 9 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00323 0.00363 0.01420 0.03561 Eigenvalues --- 0.04257 0.04613 0.05023 0.05245 0.05324 Eigenvalues --- 0.05469 0.05476 0.05516 0.05541 0.08323 Eigenvalues --- 0.11393 0.12243 0.14567 0.15027 0.15775 Eigenvalues --- 0.15970 0.16042 0.16071 0.16343 0.16593 Eigenvalues --- 0.17227 0.17955 0.24134 0.27049 0.28441 Eigenvalues --- 0.29787 0.31802 0.34159 0.34479 0.34692 Eigenvalues --- 0.34788 0.34810 0.34833 0.34872 0.35040 Eigenvalues --- 0.35144 0.35218 0.35685 0.358311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.07477165D-04 EMin= 2.94348804D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02345002 RMS(Int)= 0.00030197 Iteration 2 RMS(Cart)= 0.00035385 RMS(Int)= 0.00007345 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007345 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89711 -0.00005 0.00000 -0.00040 -0.00040 2.89671 R2 2.06585 -0.00016 0.00000 -0.00009 -0.00009 2.06577 R3 2.06154 0.00039 0.00000 -0.00009 -0.00009 2.06145 R4 2.06972 -0.00016 0.00000 0.00019 0.00019 2.06991 R5 2.93046 -0.00143 0.00000 -0.00471 -0.00471 2.92576 R6 2.89379 0.00126 0.00000 -0.00011 -0.00011 2.89367 R7 2.07543 -0.00035 0.00000 0.00042 0.00042 2.07585 R8 2.89261 -0.00023 0.00000 -0.00035 -0.00035 2.89226 R9 2.07369 -0.00040 0.00000 0.00046 0.00046 2.07414 R10 2.06774 0.00038 0.00000 0.00028 0.00028 2.06802 R11 2.06508 -0.00002 0.00000 -0.00009 -0.00009 2.06499 R12 2.06218 0.00028 0.00000 -0.00013 -0.00013 2.06205 R13 2.06761 -0.00014 0.00000 0.00018 0.00018 2.06779 R14 2.06576 -0.00012 0.00000 -0.00011 -0.00011 2.06565 R15 2.06877 -0.00009 0.00000 -0.00006 -0.00006 2.06872 R16 2.06647 0.00023 0.00000 0.00004 0.00004 2.06651 A1 1.92371 -0.00006 0.00000 0.00097 0.00097 1.92468 A2 1.95505 0.00077 0.00000 0.00024 0.00024 1.95529 A3 1.94929 -0.00078 0.00000 -0.00162 -0.00162 1.94767 A4 1.87797 -0.00022 0.00000 -0.00009 -0.00009 1.87788 A5 1.87288 0.00035 0.00000 0.00042 0.00042 1.87330 A6 1.88149 -0.00005 0.00000 0.00012 0.00012 1.88161 A7 2.00645 -0.00222 0.00000 -0.01173 -0.01191 1.99454 A8 1.91584 0.00276 0.00000 0.03022 0.03030 1.94615 A9 1.87193 -0.00016 0.00000 -0.01954 -0.01966 1.85228 A10 1.92957 -0.00111 0.00000 -0.00199 -0.00196 1.92761 A11 1.86399 0.00145 0.00000 0.00071 0.00052 1.86451 A12 1.86956 -0.00066 0.00000 0.00141 0.00155 1.87111 A13 2.04011 -0.00155 0.00000 -0.00301 -0.00315 2.03696 A14 1.88580 0.00170 0.00000 0.00200 0.00179 1.88758 A15 1.89537 -0.00089 0.00000 -0.00295 -0.00307 1.89230 A16 1.90281 -0.00029 0.00000 -0.02408 -0.02407 1.87874 A17 1.88818 0.00130 0.00000 0.02748 0.02755 1.91573 A18 1.84165 -0.00017 0.00000 0.00089 0.00108 1.84273 A19 1.92492 0.00013 0.00000 0.00116 0.00116 1.92608 A20 1.95101 0.00067 0.00000 0.00018 0.00018 1.95119 A21 1.95591 -0.00091 0.00000 -0.00166 -0.00166 1.95425 A22 1.87615 -0.00024 0.00000 -0.00011 -0.00011 1.87604 A23 1.87257 0.00031 0.00000 0.00037 0.00037 1.87294 A24 1.87960 0.00004 0.00000 0.00012 0.00011 1.87972 A25 1.94530 -0.00021 0.00000 -0.00032 -0.00032 1.94498 A26 1.93344 -0.00022 0.00000 0.00008 0.00007 1.93352 A27 1.94210 0.00067 0.00000 0.00037 0.00037 1.94247 A28 1.88112 0.00012 0.00000 -0.00020 -0.00020 1.88093 A29 1.88120 -0.00020 0.00000 0.00003 0.00003 1.88124 A30 1.87787 -0.00017 0.00000 0.00004 0.00004 1.87791 D1 3.13701 -0.00052 0.00000 0.00202 0.00192 3.13893 D2 0.94887 0.00041 0.00000 -0.01123 -0.01129 0.93758 D3 -1.07657 -0.00016 0.00000 -0.01787 -0.01773 -1.09430 D4 -1.05582 -0.00034 0.00000 0.00272 0.00262 -1.05319 D5 3.03923 0.00060 0.00000 -0.01053 -0.01059 3.02865 D6 1.01379 0.00003 0.00000 -0.01717 -0.01703 0.99676 D7 1.05678 -0.00042 0.00000 0.00189 0.00180 1.05858 D8 -1.13135 0.00052 0.00000 -0.01136 -0.01141 -1.14277 D9 3.12639 -0.00005 0.00000 -0.01800 -0.01785 3.10854 D10 0.55850 0.00066 0.00000 0.00000 0.00001 0.55851 D11 -1.59420 0.00077 0.00000 0.03268 0.03270 -1.56150 D12 2.69952 0.00055 0.00000 0.03210 0.03208 2.73161 D13 2.73948 0.00172 0.00000 0.03005 0.03001 2.76949 D14 0.58678 0.00183 0.00000 0.06273 0.06270 0.64948 D15 -1.40268 0.00161 0.00000 0.06215 0.06209 -1.34060 D16 -1.51555 0.00118 0.00000 0.03109 0.03113 -1.48442 D17 2.61493 0.00129 0.00000 0.06377 0.06382 2.67875 D18 0.62547 0.00107 0.00000 0.06319 0.06320 0.68867 D19 -1.02793 -0.00078 0.00000 0.00299 0.00300 -1.02493 D20 1.06655 -0.00092 0.00000 0.00258 0.00258 1.06913 D21 -3.12838 -0.00084 0.00000 0.00292 0.00292 -3.12546 D22 3.02370 0.00086 0.00000 -0.00304 -0.00312 3.02058 D23 -1.16501 0.00073 0.00000 -0.00346 -0.00353 -1.16854 D24 0.92325 0.00081 0.00000 -0.00312 -0.00319 0.92006 D25 0.99901 0.00010 0.00000 -0.00364 -0.00358 0.99543 D26 3.09349 -0.00004 0.00000 -0.00406 -0.00399 3.08950 D27 -1.10144 0.00004 0.00000 -0.00372 -0.00366 -1.10510 D28 3.09312 -0.00083 0.00000 0.00236 0.00234 3.09546 D29 -1.10382 -0.00060 0.00000 0.00310 0.00308 -1.10073 D30 1.00818 -0.00071 0.00000 0.00220 0.00218 1.01036 D31 -1.04611 0.00007 0.00000 -0.01708 -0.01696 -1.06307 D32 1.04013 0.00030 0.00000 -0.01633 -0.01621 1.02392 D33 -3.13105 0.00019 0.00000 -0.01723 -0.01712 3.13502 D34 0.94839 0.00041 0.00000 -0.01398 -0.01408 0.93431 D35 3.03464 0.00063 0.00000 -0.01323 -0.01333 3.02131 D36 -1.13655 0.00052 0.00000 -0.01414 -0.01424 -1.15078 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.085013 0.001800 NO RMS Displacement 0.023491 0.001200 NO Predicted change in Energy=-3.114575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117484 -0.235633 -0.096666 2 6 0 0.049112 -0.102116 1.421268 3 6 0 1.511837 -0.222616 1.914192 4 6 0 2.600912 0.288437 0.968032 5 1 0 3.584280 0.197130 1.435735 6 1 0 2.626994 -0.278870 0.036273 7 1 0 2.458863 1.342705 0.711763 8 1 0 -1.171469 -0.143490 -0.371648 9 1 0 0.433132 0.534890 -0.638070 10 1 0 0.229517 -1.210416 -0.456084 11 1 0 1.717937 -1.281292 2.117739 12 1 0 1.593858 0.283930 2.880776 13 6 0 -0.851560 -1.085817 2.173527 14 1 0 -1.905279 -0.931335 1.927215 15 1 0 -0.596735 -2.119304 1.917839 16 1 0 -0.742037 -0.976465 3.256071 17 1 0 -0.290448 0.910642 1.677592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532874 0.000000 3 C 2.588128 1.548244 0.000000 4 C 2.966126 2.620999 1.530516 0.000000 5 H 4.029714 3.547840 2.167978 1.092747 0.000000 6 H 2.748035 2.931711 2.184793 1.091189 1.761099 7 H 3.127662 2.897896 2.189274 1.094226 1.761545 8 H 1.093156 2.169349 3.525827 4.026432 5.099000 9 H 1.090873 2.189548 2.872536 2.709164 3.787411 10 H 1.095350 2.187538 2.870244 3.146137 4.100561 11 H 3.060353 2.158820 1.097590 2.136708 2.476711 12 H 3.473297 2.159962 1.094349 2.161659 2.461190 13 C 2.532875 1.531264 2.529430 3.906579 4.676213 14 H 2.788602 2.182482 3.489862 4.765882 5.625855 15 H 2.799308 2.175488 2.836109 4.113915 4.804079 16 H 3.489949 2.181033 2.729263 4.243867 4.838178 17 H 2.119400 1.098491 2.142075 3.041477 3.947292 6 7 8 9 10 6 H 0.000000 7 H 1.764670 0.000000 8 H 3.822701 4.069626 0.000000 9 H 2.435153 2.564800 1.762363 0.000000 10 H 2.618795 3.585007 1.763015 1.766542 0.000000 11 H 2.482687 3.067751 3.979988 3.541712 2.974052 12 H 3.078200 2.563953 4.290452 3.713831 3.902451 13 C 4.161653 4.358138 2.732807 3.490301 2.845893 14 H 4.954076 5.068955 2.538493 3.768112 3.211752 15 H 4.161720 4.772505 3.078297 3.825970 2.672879 16 H 4.712124 4.700831 3.746812 4.339303 3.844313 17 H 3.552511 2.945881 2.467139 2.455005 3.053166 11 12 13 14 15 11 H 0.000000 12 H 1.745720 0.000000 13 C 2.577525 2.890757 0.000000 14 H 3.645060 3.824932 1.093095 0.000000 15 H 2.469804 3.391383 1.094718 1.767384 0.000000 16 H 2.727672 2.680643 1.093552 1.766643 1.765803 17 H 3.005315 2.321859 2.132287 2.462289 3.054849 16 17 16 H 0.000000 17 H 2.501340 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2480288 3.4158575 2.5647588 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2479920154 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.97D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001483 -0.005673 -0.000190 Rot= 1.000000 0.000756 0.000078 -0.000160 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830269623 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467896 -0.004040601 0.000423125 2 6 0.000503929 0.007352590 0.000200724 3 6 0.000223613 -0.006998865 -0.002272584 4 6 -0.000328942 0.003722967 0.001762539 5 1 0.000017307 0.000002552 0.000002627 6 1 0.000006553 -0.000011567 -0.000014430 7 1 -0.000021496 -0.000008381 -0.000015683 8 1 -0.000013221 -0.000001702 -0.000024969 9 1 0.000012511 0.000010132 0.000003933 10 1 0.000019079 0.000013230 0.000002657 11 1 0.000009246 0.000034156 -0.000061071 12 1 0.000054131 -0.000028042 0.000039179 13 6 -0.000029232 -0.000051503 0.000012265 14 1 -0.000011844 -0.000013695 0.000001021 15 1 -0.000011340 -0.000006778 0.000003665 16 1 -0.000000816 0.000011732 -0.000020306 17 1 0.000038420 0.000013774 -0.000042692 ------------------------------------------------------------------- Cartesian Forces: Max 0.007352590 RMS 0.001670827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003519761 RMS 0.000676224 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 9 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.08D-04 DEPred=-3.11D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.0735D+00 4.7921D-01 Trust test= 9.90D-01 RLast= 1.60D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00323 0.00363 0.01444 0.03539 Eigenvalues --- 0.04276 0.04669 0.04974 0.05253 0.05328 Eigenvalues --- 0.05467 0.05475 0.05511 0.05541 0.08307 Eigenvalues --- 0.11420 0.12223 0.14568 0.15011 0.15758 Eigenvalues --- 0.15962 0.16044 0.16071 0.16340 0.16596 Eigenvalues --- 0.17250 0.18124 0.24151 0.27050 0.28390 Eigenvalues --- 0.29674 0.31804 0.34151 0.34478 0.34691 Eigenvalues --- 0.34788 0.34810 0.34833 0.34872 0.35037 Eigenvalues --- 0.35143 0.35216 0.35672 0.358281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.54637568D-07 EMin= 2.94449939D-03 Quartic linear search produced a step of 0.01397. Iteration 1 RMS(Cart)= 0.00108589 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89671 -0.00000 -0.00001 0.00005 0.00004 2.89675 R2 2.06577 0.00002 -0.00000 0.00006 0.00006 2.06583 R3 2.06145 0.00001 -0.00000 0.00003 0.00003 2.06148 R4 2.06991 -0.00001 0.00000 -0.00003 -0.00002 2.06989 R5 2.92576 0.00004 -0.00007 0.00019 0.00013 2.92588 R6 2.89367 0.00007 -0.00000 0.00015 0.00015 2.89382 R7 2.07585 -0.00001 0.00001 -0.00002 -0.00002 2.07583 R8 2.89226 -0.00006 -0.00000 -0.00014 -0.00015 2.89211 R9 2.07414 -0.00004 0.00001 -0.00010 -0.00009 2.07405 R10 2.06802 0.00002 0.00000 0.00006 0.00006 2.06808 R11 2.06499 0.00002 -0.00000 0.00003 0.00003 2.06503 R12 2.06205 0.00002 -0.00000 0.00005 0.00005 2.06210 R13 2.06779 -0.00000 0.00000 -0.00000 -0.00000 2.06779 R14 2.06565 0.00001 -0.00000 0.00003 0.00003 2.06568 R15 2.06872 0.00000 -0.00000 0.00001 0.00001 2.06872 R16 2.06651 -0.00002 0.00000 -0.00004 -0.00004 2.06647 A1 1.92468 0.00004 0.00001 0.00032 0.00034 1.92501 A2 1.95529 -0.00002 0.00000 -0.00023 -0.00023 1.95505 A3 1.94767 -0.00001 -0.00002 0.00004 0.00002 1.94769 A4 1.87788 -0.00000 -0.00000 -0.00002 -0.00003 1.87785 A5 1.87330 -0.00000 0.00001 0.00004 0.00004 1.87335 A6 1.88161 0.00000 0.00000 -0.00014 -0.00014 1.88147 A7 1.99454 0.00041 -0.00017 -0.00030 -0.00047 1.99407 A8 1.94615 -0.00155 0.00042 -0.00032 0.00010 1.94625 A9 1.85228 0.00116 -0.00027 0.00009 -0.00019 1.85209 A10 1.92761 0.00010 -0.00003 0.00023 0.00020 1.92781 A11 1.86451 0.00001 0.00001 -0.00011 -0.00010 1.86440 A12 1.87111 -0.00003 0.00002 0.00047 0.00050 1.87161 A13 2.03696 -0.00008 -0.00004 -0.00032 -0.00037 2.03659 A14 1.88758 -0.00001 0.00002 -0.00037 -0.00035 1.88724 A15 1.89230 0.00013 -0.00004 0.00099 0.00095 1.89324 A16 1.87874 0.00141 -0.00034 -0.00035 -0.00069 1.87805 A17 1.91573 -0.00139 0.00038 0.00001 0.00040 1.91613 A18 1.84273 -0.00003 0.00002 0.00004 0.00006 1.84279 A19 1.92608 0.00002 0.00002 0.00010 0.00011 1.92619 A20 1.95119 0.00000 0.00000 -0.00008 -0.00008 1.95111 A21 1.95425 -0.00001 -0.00002 0.00003 0.00001 1.95426 A22 1.87604 -0.00001 -0.00000 -0.00003 -0.00003 1.87600 A23 1.87294 0.00001 0.00001 0.00009 0.00010 1.87304 A24 1.87972 -0.00000 0.00000 -0.00012 -0.00011 1.87961 A25 1.94498 0.00002 -0.00000 0.00014 0.00014 1.94512 A26 1.93352 0.00002 0.00000 0.00012 0.00012 1.93364 A27 1.94247 -0.00002 0.00001 -0.00015 -0.00014 1.94232 A28 1.88093 -0.00002 -0.00000 -0.00011 -0.00011 1.88081 A29 1.88124 -0.00000 0.00000 -0.00003 -0.00003 1.88121 A30 1.87791 0.00000 0.00000 0.00001 0.00001 1.87792 D1 3.13893 -0.00061 0.00003 -0.00135 -0.00133 3.13760 D2 0.93758 0.00022 -0.00016 -0.00115 -0.00131 0.93628 D3 -1.09430 0.00039 -0.00025 -0.00160 -0.00184 -1.09614 D4 -1.05319 -0.00061 0.00004 -0.00132 -0.00129 -1.05448 D5 3.02865 0.00023 -0.00015 -0.00112 -0.00126 3.02738 D6 0.99676 0.00039 -0.00024 -0.00157 -0.00180 0.99496 D7 1.05858 -0.00063 0.00003 -0.00164 -0.00161 1.05697 D8 -1.14277 0.00021 -0.00016 -0.00143 -0.00159 -1.14436 D9 3.10854 0.00037 -0.00025 -0.00188 -0.00213 3.10641 D10 0.55851 0.00352 0.00000 0.00000 -0.00000 0.55851 D11 -1.56150 0.00172 0.00046 0.00098 0.00143 -1.56007 D12 2.73161 0.00170 0.00045 0.00061 0.00106 2.73267 D13 2.76949 0.00183 0.00042 -0.00048 -0.00007 2.76943 D14 0.64948 0.00004 0.00088 0.00049 0.00137 0.65085 D15 -1.34060 0.00001 0.00087 0.00013 0.00099 -1.33960 D16 -1.48442 0.00185 0.00043 0.00014 0.00057 -1.48385 D17 2.67875 0.00005 0.00089 0.00111 0.00200 2.68076 D18 0.68867 0.00003 0.00088 0.00075 0.00163 0.69030 D19 -1.02493 -0.00038 0.00004 0.00030 0.00034 -1.02459 D20 1.06913 -0.00037 0.00004 0.00034 0.00037 1.06951 D21 -3.12546 -0.00037 0.00004 0.00034 0.00038 -3.12508 D22 3.02058 0.00021 -0.00004 0.00077 0.00072 3.02130 D23 -1.16854 0.00021 -0.00005 0.00081 0.00076 -1.16778 D24 0.92006 0.00021 -0.00004 0.00081 0.00076 0.92082 D25 0.99543 0.00017 -0.00005 0.00051 0.00046 0.99589 D26 3.08950 0.00017 -0.00006 0.00055 0.00049 3.08999 D27 -1.10510 0.00017 -0.00005 0.00055 0.00050 -1.10460 D28 3.09546 -0.00071 0.00003 -0.00180 -0.00177 3.09369 D29 -1.10073 -0.00070 0.00004 -0.00183 -0.00178 -1.10251 D30 1.01036 -0.00072 0.00003 -0.00201 -0.00198 1.00839 D31 -1.06307 0.00034 -0.00024 -0.00278 -0.00301 -1.06609 D32 1.02392 0.00034 -0.00023 -0.00281 -0.00303 1.02089 D33 3.13502 0.00033 -0.00024 -0.00299 -0.00322 3.13179 D34 0.93431 0.00036 -0.00020 -0.00291 -0.00311 0.93120 D35 3.02131 0.00036 -0.00019 -0.00294 -0.00313 3.01818 D36 -1.15078 0.00034 -0.00020 -0.00312 -0.00332 -1.15410 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003644 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-3.674804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117049 -0.235373 -0.096386 2 6 0 0.049057 -0.101971 1.421634 3 6 0 1.511887 -0.222789 1.914378 4 6 0 2.600483 0.288301 0.967811 5 1 0 3.583957 0.198636 1.435652 6 1 0 2.627241 -0.280134 0.036729 7 1 0 2.457232 1.342058 0.710123 8 1 0 -1.171026 -0.144467 -0.371941 9 1 0 0.432893 0.535997 -0.637299 10 1 0 0.231446 -1.209543 -0.455984 11 1 0 1.717926 -1.281747 2.116251 12 1 0 1.594878 0.282458 2.881594 13 6 0 -0.851961 -1.085621 2.173706 14 1 0 -1.905625 -0.931368 1.926948 15 1 0 -0.597022 -2.119195 1.918469 16 1 0 -0.742892 -0.975894 3.256235 17 1 0 -0.289993 0.911031 1.677633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532896 0.000000 3 C 2.587810 1.548310 0.000000 4 C 2.965085 2.620695 1.530439 0.000000 5 H 4.029013 3.547686 2.168006 1.092765 0.000000 6 H 2.747881 2.932019 2.184690 1.091214 1.761111 7 H 3.125007 2.896683 2.189213 1.094225 1.761623 8 H 1.093189 2.169636 3.525821 4.025731 5.098527 9 H 1.090887 2.189415 2.872462 2.708539 3.786838 10 H 1.095338 2.187562 2.869116 3.143735 4.098851 11 H 3.059051 2.158584 1.097541 2.136088 2.477261 12 H 3.473789 2.160748 1.094381 2.161907 2.460530 13 C 2.533048 1.531344 2.529725 3.906560 4.676687 14 H 2.788780 2.182664 3.490220 4.765768 5.626170 15 H 2.799785 2.175650 2.836172 4.113858 4.804793 16 H 3.490003 2.180983 2.729794 4.244199 4.838973 17 H 2.119267 1.098482 2.142047 3.040804 3.946333 6 7 8 9 10 6 H 0.000000 7 H 1.764616 0.000000 8 H 3.822597 4.067539 0.000000 9 H 2.436298 2.561880 1.762385 0.000000 10 H 2.616563 3.581144 1.763059 1.766455 0.000000 11 H 2.480825 3.067266 3.978762 3.540839 2.971738 12 H 3.078237 2.565481 4.291618 3.714445 3.901851 13 C 4.161770 4.357345 2.732745 3.490307 2.846822 14 H 4.954181 5.067904 2.538452 3.767915 3.212914 15 H 4.161605 4.771670 3.078150 3.826580 2.674294 16 H 4.712441 4.700678 3.746763 4.339112 3.845061 17 H 3.552702 2.944334 2.468005 2.454001 3.053039 11 12 13 14 15 11 H 0.000000 12 H 1.745746 0.000000 13 C 2.578000 2.891326 0.000000 14 H 3.645370 3.825996 1.093111 0.000000 15 H 2.469700 3.391161 1.094722 1.767328 0.000000 16 H 2.729237 2.681226 1.093529 1.766617 1.765796 17 H 3.005394 2.323223 2.132724 2.463099 3.055247 16 17 16 H 0.000000 17 H 2.501517 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2488152 3.4161968 2.5650538 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2518813721 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.97D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000091 0.000169 0.000202 Rot= 1.000000 -0.000007 -0.000007 0.000029 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.830269985 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464224 -0.004030355 0.000397143 2 6 0.000534471 0.007355065 0.000203131 3 6 0.000204569 -0.007112847 -0.002337633 4 6 -0.000282289 0.003783840 0.001738152 5 1 0.000006779 0.000002985 -0.000002016 6 1 0.000000482 0.000001016 0.000001669 7 1 0.000002433 0.000003192 -0.000002605 8 1 0.000005234 0.000000646 0.000003167 9 1 0.000002183 0.000000227 -0.000001417 10 1 0.000003510 -0.000001141 0.000004316 11 1 -0.000000462 -0.000002312 0.000010091 12 1 -0.000002588 -0.000000831 -0.000009593 13 6 -0.000009110 -0.000003837 0.000006048 14 1 0.000003180 0.000002601 -0.000003099 15 1 0.000002564 0.000004124 -0.000003659 16 1 -0.000001600 0.000002391 -0.000003072 17 1 -0.000005132 -0.000004763 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.007355065 RMS 0.001683593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003563878 RMS 0.000684233 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 9 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-07 DEPred=-3.67D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.05D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00294 0.00323 0.00362 0.01499 0.03576 Eigenvalues --- 0.04281 0.04661 0.04970 0.05258 0.05317 Eigenvalues --- 0.05463 0.05469 0.05510 0.05543 0.08322 Eigenvalues --- 0.11411 0.12217 0.14591 0.15038 0.15696 Eigenvalues --- 0.15975 0.16048 0.16090 0.16373 0.16576 Eigenvalues --- 0.17356 0.18064 0.23784 0.27069 0.28017 Eigenvalues --- 0.29423 0.31882 0.34185 0.34498 0.34687 Eigenvalues --- 0.34796 0.34824 0.34834 0.34850 0.35012 Eigenvalues --- 0.35171 0.35237 0.35653 0.358651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.53821412D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98079 0.01921 Iteration 1 RMS(Cart)= 0.00009232 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89675 -0.00000 -0.00000 -0.00000 -0.00000 2.89675 R2 2.06583 -0.00000 -0.00000 -0.00001 -0.00001 2.06582 R3 2.06148 0.00000 -0.00000 0.00000 0.00000 2.06148 R4 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 R5 2.92588 -0.00000 -0.00000 0.00001 0.00001 2.92589 R6 2.89382 -0.00000 -0.00000 0.00001 0.00000 2.89382 R7 2.07583 -0.00000 0.00000 -0.00001 -0.00001 2.07582 R8 2.89211 0.00000 0.00000 -0.00000 0.00000 2.89211 R9 2.07405 0.00000 0.00000 0.00001 0.00001 2.07406 R10 2.06808 -0.00001 -0.00000 -0.00002 -0.00002 2.06806 R11 2.06503 0.00000 -0.00000 0.00001 0.00001 2.06504 R12 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R13 2.06779 0.00000 0.00000 0.00001 0.00001 2.06779 R14 2.06568 -0.00000 -0.00000 -0.00001 -0.00001 2.06567 R15 2.06872 -0.00000 -0.00000 -0.00001 -0.00001 2.06872 R16 2.06647 -0.00000 0.00000 -0.00001 -0.00001 2.06646 A1 1.92501 -0.00000 -0.00001 -0.00002 -0.00002 1.92499 A2 1.95505 0.00000 0.00000 0.00002 0.00003 1.95508 A3 1.94769 -0.00001 -0.00000 -0.00004 -0.00004 1.94765 A4 1.87785 0.00000 0.00000 0.00000 0.00000 1.87785 A5 1.87335 0.00001 -0.00000 0.00003 0.00003 1.87337 A6 1.88147 0.00000 0.00000 0.00001 0.00001 1.88148 A7 1.99407 0.00045 0.00001 -0.00008 -0.00008 1.99399 A8 1.94625 -0.00155 -0.00000 -0.00000 -0.00000 1.94625 A9 1.85209 0.00117 0.00000 0.00002 0.00002 1.85211 A10 1.92781 0.00007 -0.00000 0.00004 0.00004 1.92785 A11 1.86440 0.00001 0.00000 0.00005 0.00005 1.86445 A12 1.87161 -0.00005 -0.00001 -0.00001 -0.00002 1.87159 A13 2.03659 -0.00000 0.00001 -0.00007 -0.00006 2.03653 A14 1.88724 -0.00003 0.00001 0.00006 0.00006 1.88730 A15 1.89324 0.00006 -0.00002 -0.00001 -0.00002 1.89322 A16 1.87805 0.00143 0.00001 0.00008 0.00009 1.87814 A17 1.91613 -0.00141 -0.00001 -0.00004 -0.00005 1.91608 A18 1.84279 -0.00002 -0.00000 -0.00001 -0.00001 1.84277 A19 1.92619 0.00001 -0.00000 0.00008 0.00008 1.92627 A20 1.95111 -0.00000 0.00000 -0.00001 -0.00001 1.95110 A21 1.95426 0.00000 -0.00000 0.00001 0.00000 1.95426 A22 1.87600 -0.00000 0.00000 -0.00002 -0.00002 1.87598 A23 1.87304 -0.00001 -0.00000 -0.00002 -0.00002 1.87302 A24 1.87961 -0.00000 0.00000 -0.00003 -0.00003 1.87957 A25 1.94512 -0.00000 -0.00000 -0.00003 -0.00003 1.94509 A26 1.93364 -0.00001 -0.00000 -0.00003 -0.00004 1.93360 A27 1.94232 0.00000 0.00000 0.00001 0.00001 1.94233 A28 1.88081 0.00000 0.00000 0.00002 0.00002 1.88083 A29 1.88121 0.00000 0.00000 0.00001 0.00001 1.88122 A30 1.87792 0.00000 -0.00000 0.00003 0.00003 1.87795 D1 3.13760 -0.00063 0.00003 -0.00007 -0.00004 3.13756 D2 0.93628 0.00022 0.00003 -0.00005 -0.00003 0.93625 D3 -1.09614 0.00041 0.00004 -0.00005 -0.00001 -1.09615 D4 -1.05448 -0.00063 0.00002 -0.00006 -0.00004 -1.05452 D5 3.02738 0.00022 0.00002 -0.00005 -0.00002 3.02736 D6 0.99496 0.00041 0.00003 -0.00004 -0.00001 0.99496 D7 1.05697 -0.00063 0.00003 -0.00007 -0.00004 1.05693 D8 -1.14436 0.00022 0.00003 -0.00005 -0.00002 -1.14438 D9 3.10641 0.00041 0.00004 -0.00005 -0.00000 3.10640 D10 0.55851 0.00356 0.00000 0.00000 0.00000 0.55851 D11 -1.56007 0.00171 -0.00003 -0.00009 -0.00012 -1.56019 D12 2.73267 0.00171 -0.00002 -0.00010 -0.00013 2.73254 D13 2.76943 0.00187 0.00000 -0.00003 -0.00003 2.76939 D14 0.65085 0.00002 -0.00003 -0.00013 -0.00016 0.65069 D15 -1.33960 0.00002 -0.00002 -0.00014 -0.00016 -1.33976 D16 -1.48385 0.00186 -0.00001 -0.00000 -0.00001 -1.48387 D17 2.68076 0.00000 -0.00004 -0.00010 -0.00014 2.68062 D18 0.69030 0.00001 -0.00003 -0.00011 -0.00014 0.69016 D19 -1.02459 -0.00037 -0.00001 -0.00003 -0.00004 -1.02464 D20 1.06951 -0.00037 -0.00001 -0.00005 -0.00006 1.06945 D21 -3.12508 -0.00037 -0.00001 -0.00003 -0.00004 -3.12512 D22 3.02130 0.00020 -0.00001 0.00005 0.00003 3.02134 D23 -1.16778 0.00020 -0.00001 0.00003 0.00001 -1.16777 D24 0.92082 0.00020 -0.00001 0.00005 0.00003 0.92085 D25 0.99589 0.00017 -0.00001 -0.00002 -0.00003 0.99586 D26 3.08999 0.00017 -0.00001 -0.00004 -0.00005 3.08994 D27 -1.10460 0.00017 -0.00001 -0.00002 -0.00003 -1.10463 D28 3.09369 -0.00073 0.00003 -0.00007 -0.00004 3.09365 D29 -1.10251 -0.00073 0.00003 -0.00006 -0.00002 -1.10254 D30 1.00839 -0.00073 0.00004 -0.00011 -0.00007 1.00832 D31 -1.06609 0.00035 0.00006 0.00001 0.00007 -1.06602 D32 1.02089 0.00035 0.00006 0.00003 0.00009 1.02098 D33 3.13179 0.00035 0.00006 -0.00002 0.00004 3.13184 D34 0.93120 0.00038 0.00006 0.00002 0.00008 0.93128 D35 3.01818 0.00038 0.00006 0.00003 0.00009 3.01827 D36 -1.15410 0.00038 0.00006 -0.00001 0.00005 -1.15405 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.261255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5483 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5313 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0944 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0942 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2952 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0163 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5945 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.593 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3348 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.8005 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2517 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.5119 -DE/DX = -0.0016 ! ! A9 A(1,2,17) 106.1167 -DE/DX = 0.0012 ! ! A10 A(3,2,13) 110.4555 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.8224 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2354 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.6882 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.1308 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.4749 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 107.6043 -DE/DX = 0.0014 ! ! A17 A(4,3,12) 109.7861 -DE/DX = -0.0014 ! ! A18 A(11,3,12) 105.5839 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3627 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7904 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9708 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4869 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3174 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6935 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4471 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7895 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.287 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7627 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7853 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.5968 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.7714 -DE/DX = -0.0006 ! ! D2 D(8,1,2,13) 53.6447 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -62.8044 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -60.4172 -DE/DX = -0.0006 ! ! D5 D(9,1,2,13) 173.4561 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 57.0071 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 60.5598 -DE/DX = -0.0006 ! ! D8 D(10,1,2,13) -65.5669 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 177.984 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 32.0002 -DE/DX = 0.0036 ! ! D11 D(1,2,3,11) -89.3853 -DE/DX = 0.0017 ! ! D12 D(1,2,3,12) 156.5702 -DE/DX = 0.0017 ! ! D13 D(13,2,3,4) 158.6764 -DE/DX = 0.0019 ! ! D14 D(13,2,3,11) 37.2909 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -76.7536 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -85.0185 -DE/DX = 0.0019 ! ! D17 D(17,2,3,11) 153.596 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 39.5515 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.705 -DE/DX = -0.0004 ! ! D20 D(1,2,13,15) 61.2782 -DE/DX = -0.0004 ! ! D21 D(1,2,13,16) -179.0539 -DE/DX = -0.0004 ! ! D22 D(3,2,13,14) 173.108 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -66.9089 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 52.759 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.0602 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 177.0434 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -63.2887 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) 177.2556 -DE/DX = -0.0007 ! ! D29 D(2,3,4,6) -63.1694 -DE/DX = -0.0007 ! ! D30 D(2,3,4,7) 57.7764 -DE/DX = -0.0007 ! ! D31 D(11,3,4,5) -61.0822 -DE/DX = 0.0004 ! ! D32 D(11,3,4,6) 58.4927 -DE/DX = 0.0004 ! ! D33 D(11,3,4,7) 179.4386 -DE/DX = 0.0004 ! ! D34 D(12,3,4,5) 53.354 -DE/DX = 0.0004 ! ! D35 D(12,3,4,6) 172.9289 -DE/DX = 0.0004 ! ! D36 D(12,3,4,7) -66.1252 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00954113 RMS(Int)= 0.00630601 Iteration 2 RMS(Cart)= 0.00005482 RMS(Int)= 0.00630592 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630592 Iteration 1 RMS(Cart)= 0.00637608 RMS(Int)= 0.00421851 Iteration 2 RMS(Cart)= 0.00426234 RMS(Int)= 0.00466212 Iteration 3 RMS(Cart)= 0.00284965 RMS(Int)= 0.00536387 Iteration 4 RMS(Cart)= 0.00190536 RMS(Int)= 0.00595366 Iteration 5 RMS(Cart)= 0.00127407 RMS(Int)= 0.00638683 Iteration 6 RMS(Cart)= 0.00085199 RMS(Int)= 0.00669036 Iteration 7 RMS(Cart)= 0.00056976 RMS(Int)= 0.00689870 Iteration 8 RMS(Cart)= 0.00038103 RMS(Int)= 0.00704019 Iteration 9 RMS(Cart)= 0.00025482 RMS(Int)= 0.00713573 Iteration 10 RMS(Cart)= 0.00017042 RMS(Int)= 0.00720001 Iteration 11 RMS(Cart)= 0.00011397 RMS(Int)= 0.00724317 Iteration 12 RMS(Cart)= 0.00007622 RMS(Int)= 0.00727211 Iteration 13 RMS(Cart)= 0.00005098 RMS(Int)= 0.00729150 Iteration 14 RMS(Cart)= 0.00003409 RMS(Int)= 0.00730448 Iteration 15 RMS(Cart)= 0.00002280 RMS(Int)= 0.00731317 Iteration 16 RMS(Cart)= 0.00001525 RMS(Int)= 0.00731898 Iteration 17 RMS(Cart)= 0.00001020 RMS(Int)= 0.00732287 Iteration 18 RMS(Cart)= 0.00000682 RMS(Int)= 0.00732548 Iteration 19 RMS(Cart)= 0.00000456 RMS(Int)= 0.00732722 Iteration 20 RMS(Cart)= 0.00000305 RMS(Int)= 0.00732838 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00732916 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00732968 Iteration 23 RMS(Cart)= 0.00000091 RMS(Int)= 0.00733003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132684 -0.260140 -0.094916 2 6 0 0.058907 -0.095729 1.417094 3 6 0 1.521416 -0.239416 1.904694 4 6 0 2.611073 0.308615 0.980182 5 1 0 3.592852 0.211271 1.450068 6 1 0 2.646525 -0.230265 0.031916 7 1 0 2.461597 1.368930 0.754737 8 1 0 -1.189680 -0.161943 -0.356047 9 1 0 0.418162 0.492225 -0.661170 10 1 0 0.198080 -1.246299 -0.438298 11 1 0 1.713194 -1.302613 2.098257 12 1 0 1.614917 0.257522 2.875245 13 6 0 -0.854406 -1.071930 2.164043 14 1 0 -1.906003 -0.903492 1.917725 15 1 0 -0.612090 -2.107281 1.903741 16 1 0 -0.744375 -0.968901 3.247132 17 1 0 -0.266051 0.919827 1.681153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532943 0.000000 3 C 2.595172 1.548332 0.000000 4 C 3.001254 2.620675 1.530494 0.000000 5 H 4.060643 3.547408 2.168098 1.092775 0.000000 6 H 2.782262 2.938127 2.184777 1.091264 1.761148 7 H 3.179005 2.890824 2.189319 1.094274 1.761646 8 H 1.093194 2.169651 3.530863 4.056188 5.125812 9 H 1.090930 2.189506 2.887234 2.745288 3.822945 10 H 1.095366 2.187615 2.873089 3.201933 4.149085 11 H 3.050250 2.158059 1.097558 2.156927 2.499021 12 H 3.484816 2.161517 1.094376 2.141542 2.438339 13 C 2.506547 1.531352 2.530784 3.913690 4.683424 14 H 2.758494 2.182655 3.491185 4.769923 5.630169 15 H 2.763402 2.175639 2.835625 4.132589 4.823177 16 H 3.470705 2.180992 2.732782 4.246191 4.840845 17 H 2.136476 1.098488 2.142161 3.023704 3.930214 6 7 8 9 10 6 H 0.000000 7 H 1.764679 0.000000 8 H 3.856378 4.112084 0.000000 9 H 2.442941 2.636101 1.762439 0.000000 10 H 2.692268 3.658724 1.763086 1.766515 0.000000 11 H 2.508147 3.082579 3.968805 3.537370 2.955139 12 H 3.063768 2.539419 4.299182 3.740794 3.904929 13 C 4.184600 4.351990 2.700248 3.470999 2.812527 14 H 4.973432 5.058891 2.496609 3.741720 3.177346 15 H 4.200654 4.780356 3.037201 3.794419 2.623511 16 H 4.730898 4.685695 3.719190 4.331420 3.814126 17 H 3.539180 2.915477 2.484653 2.477391 3.065875 11 12 13 14 15 11 H 0.000000 12 H 1.745677 0.000000 13 C 2.578781 2.893234 0.000000 14 H 3.645611 3.829057 1.093116 0.000000 15 H 2.468253 3.390527 1.094726 1.767346 0.000000 16 H 2.733298 2.684897 1.093528 1.766630 1.765816 17 H 3.005099 2.324337 2.132238 2.463717 3.054941 16 17 16 H 0.000000 17 H 2.499675 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3035610 3.3901764 2.5577329 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1714847335 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.02D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004027 -0.005426 -0.004105 Rot= 0.999999 0.000912 0.000361 -0.000342 Ang= 0.12 deg. 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. SCF Done: E(RB3LYP) = -197.830696215 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001697298 -0.000613022 -0.000162985 2 6 -0.001060731 0.003330084 0.000463599 3 6 -0.000464457 -0.003411010 -0.001211261 4 6 -0.000437030 0.000805058 0.000211412 5 1 0.000000306 -0.000028250 -0.000064243 6 1 0.000252486 0.000119010 -0.000391252 7 1 -0.000467842 -0.000177096 0.000247952 8 1 0.000160130 0.000089702 0.000079925 9 1 0.000125896 0.000047446 -0.000583193 10 1 0.000177347 0.000099636 0.000457034 11 1 0.001572346 0.000441042 -0.001472946 12 1 -0.001739724 -0.000950837 0.001086955 13 6 0.000346414 0.000289193 0.002895273 14 1 0.000130979 0.000064699 -0.000006765 15 1 0.000046404 0.000106307 -0.000029730 16 1 -0.000268078 -0.000270223 0.000275097 17 1 -0.000071746 0.000058261 -0.001794873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411010 RMS 0.001020686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002806211 RMS 0.000808022 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 10 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00323 0.00362 0.01492 0.03613 Eigenvalues --- 0.04260 0.04596 0.05018 0.05254 0.05318 Eigenvalues --- 0.05463 0.05470 0.05509 0.05543 0.08323 Eigenvalues --- 0.11436 0.12237 0.14581 0.15044 0.15692 Eigenvalues --- 0.15979 0.16045 0.16090 0.16375 0.16551 Eigenvalues --- 0.17372 0.17885 0.23804 0.27070 0.28050 Eigenvalues --- 0.29448 0.31889 0.34185 0.34498 0.34687 Eigenvalues --- 0.34796 0.34824 0.34834 0.34850 0.35012 Eigenvalues --- 0.35171 0.35240 0.35650 0.358651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.92562387D-04 EMin= 2.94157647D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02318720 RMS(Int)= 0.00028217 Iteration 2 RMS(Cart)= 0.00033357 RMS(Int)= 0.00007044 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007044 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89684 -0.00003 0.00000 -0.00034 -0.00034 2.89650 R2 2.06584 -0.00016 0.00000 -0.00020 -0.00020 2.06564 R3 2.06156 0.00040 0.00000 0.00000 0.00000 2.06156 R4 2.06994 -0.00018 0.00000 0.00009 0.00009 2.07004 R5 2.92592 -0.00142 0.00000 -0.00428 -0.00428 2.92165 R6 2.89384 0.00126 0.00000 0.00017 0.00017 2.89401 R7 2.07584 -0.00036 0.00000 0.00022 0.00022 2.07607 R8 2.89221 -0.00021 0.00000 -0.00038 -0.00038 2.89183 R9 2.07408 -0.00041 0.00000 0.00039 0.00039 2.07448 R10 2.06807 0.00038 0.00000 0.00010 0.00010 2.06817 R11 2.06505 -0.00003 0.00000 0.00010 0.00010 2.06514 R12 2.06219 0.00029 0.00000 -0.00007 -0.00007 2.06212 R13 2.06788 -0.00016 0.00000 0.00019 0.00019 2.06807 R14 2.06569 -0.00012 0.00000 -0.00017 -0.00017 2.06552 R15 2.06873 -0.00008 0.00000 -0.00011 -0.00011 2.06863 R16 2.06647 0.00022 0.00000 -0.00007 -0.00007 2.06640 A1 1.92497 -0.00005 0.00000 0.00101 0.00101 1.92598 A2 1.95508 0.00076 0.00000 0.00053 0.00053 1.95561 A3 1.94768 -0.00078 0.00000 -0.00223 -0.00223 1.94545 A4 1.87788 -0.00022 0.00000 -0.00015 -0.00015 1.87772 A5 1.87335 0.00034 0.00000 0.00080 0.00080 1.87415 A6 1.88148 -0.00005 0.00000 0.00011 0.00011 1.88159 A7 2.00283 -0.00224 0.00000 -0.01285 -0.01303 1.98980 A8 1.91580 0.00281 0.00000 0.02960 0.02968 1.94548 A9 1.87474 -0.00021 0.00000 -0.01880 -0.01892 1.85582 A10 1.92899 -0.00109 0.00000 -0.00124 -0.00119 1.92780 A11 1.86452 0.00144 0.00000 0.00110 0.00090 1.86542 A12 1.87095 -0.00066 0.00000 0.00140 0.00154 1.87249 A13 2.03649 -0.00155 0.00000 -0.00392 -0.00405 2.03244 A14 1.88650 0.00170 0.00000 0.00256 0.00236 1.88885 A15 1.89426 -0.00088 0.00000 -0.00287 -0.00296 1.89130 A16 1.90603 -0.00035 0.00000 -0.02267 -0.02267 1.88337 A17 1.88840 0.00136 0.00000 0.02656 0.02662 1.91502 A18 1.84267 -0.00017 0.00000 0.00080 0.00096 1.84363 A19 1.92624 0.00013 0.00000 0.00215 0.00215 1.92839 A20 1.95111 0.00068 0.00000 0.00028 0.00028 1.95140 A21 1.95429 -0.00090 0.00000 -0.00177 -0.00177 1.95252 A22 1.87598 -0.00024 0.00000 -0.00050 -0.00051 1.87548 A23 1.87300 0.00031 0.00000 0.00018 0.00018 1.87318 A24 1.87958 0.00004 0.00000 -0.00035 -0.00035 1.87923 A25 1.94509 -0.00022 0.00000 -0.00059 -0.00059 1.94450 A26 1.93361 -0.00021 0.00000 -0.00023 -0.00023 1.93338 A27 1.94233 0.00066 0.00000 0.00041 0.00041 1.94274 A28 1.88083 0.00012 0.00000 -0.00009 -0.00009 1.88074 A29 1.88122 -0.00019 0.00000 0.00015 0.00015 1.88137 A30 1.87795 -0.00018 0.00000 0.00038 0.00038 1.87833 D1 3.12511 -0.00048 0.00000 0.00300 0.00290 3.12801 D2 0.94057 0.00040 0.00000 -0.00971 -0.00975 0.93082 D3 -1.08804 -0.00017 0.00000 -0.01652 -0.01638 -1.10443 D4 -1.06695 -0.00029 0.00000 0.00383 0.00373 -1.06322 D5 3.03169 0.00059 0.00000 -0.00887 -0.00891 3.02278 D6 1.00308 0.00001 0.00000 -0.01569 -0.01554 0.98754 D7 1.04451 -0.00037 0.00000 0.00277 0.00267 1.04718 D8 -1.14003 0.00051 0.00000 -0.00994 -0.00998 -1.15001 D9 3.11454 -0.00007 0.00000 -0.01675 -0.01661 3.09793 D10 0.62831 0.00048 0.00000 0.00000 0.00001 0.62832 D11 -1.52663 0.00068 0.00000 0.03097 0.03099 -1.49564 D12 2.76610 0.00046 0.00000 0.03018 0.03016 2.79627 D13 2.80593 0.00163 0.00000 0.02888 0.02884 2.83478 D14 0.65099 0.00183 0.00000 0.05985 0.05983 0.71082 D15 -1.33946 0.00161 0.00000 0.05906 0.05900 -1.28046 D16 -1.44745 0.00109 0.00000 0.03053 0.03056 -1.41689 D17 2.68079 0.00129 0.00000 0.06149 0.06155 2.74233 D18 0.69034 0.00107 0.00000 0.06070 0.06072 0.75106 D19 -1.03176 -0.00076 0.00000 0.00343 0.00344 -1.02832 D20 1.06232 -0.00090 0.00000 0.00276 0.00277 1.06510 D21 -3.13225 -0.00082 0.00000 0.00336 0.00337 -3.12888 D22 3.02505 0.00086 0.00000 -0.00111 -0.00118 3.02387 D23 -1.16405 0.00072 0.00000 -0.00178 -0.00185 -1.16590 D24 0.92456 0.00080 0.00000 -0.00118 -0.00125 0.92331 D25 0.99924 0.00009 0.00000 -0.00256 -0.00250 0.99674 D26 3.09333 -0.00005 0.00000 -0.00323 -0.00317 3.09016 D27 -1.10124 0.00003 0.00000 -0.00263 -0.00257 -1.10381 D28 3.07936 -0.00078 0.00000 0.00269 0.00266 3.08202 D29 -1.11684 -0.00056 0.00000 0.00368 0.00365 -1.11319 D30 0.99405 -0.00067 0.00000 0.00218 0.00215 0.99620 D31 -1.05896 0.00006 0.00000 -0.01546 -0.01535 -1.07432 D32 1.02802 0.00028 0.00000 -0.01447 -0.01436 1.01366 D33 3.13891 0.00017 0.00000 -0.01597 -0.01586 3.12305 D34 0.93852 0.00039 0.00000 -0.01217 -0.01225 0.92627 D35 3.02551 0.00062 0.00000 -0.01117 -0.01126 3.01425 D36 -1.14679 0.00051 0.00000 -0.01268 -0.01276 -1.15955 Item Value Threshold Converged? Maximum Force 0.003014 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.082572 0.001800 NO RMS Displacement 0.023230 0.001200 NO Predicted change in Energy=-3.032098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115504 -0.260935 -0.100245 2 6 0 0.055500 -0.106541 1.415103 3 6 0 1.516390 -0.248311 1.900934 4 6 0 2.599380 0.314343 0.977710 5 1 0 3.584676 0.217353 1.440368 6 1 0 2.632583 -0.213360 0.023138 7 1 0 2.442344 1.376291 0.764960 8 1 0 -1.168862 -0.164090 -0.375748 9 1 0 0.441084 0.496184 -0.654419 10 1 0 0.223502 -1.244292 -0.443785 11 1 0 1.724941 -1.315013 2.055015 12 1 0 1.597311 0.213827 2.889697 13 6 0 -0.859267 -1.065180 2.182915 14 1 0 -1.910828 -0.895745 1.937522 15 1 0 -0.623071 -2.105936 1.939319 16 1 0 -0.744564 -0.943936 3.263594 17 1 0 -0.264182 0.915723 1.659476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532762 0.000000 3 C 2.582238 1.546070 0.000000 4 C 2.977167 2.615298 1.530290 0.000000 5 H 4.036530 3.544098 2.169509 1.092826 0.000000 6 H 2.751266 2.930927 2.184772 1.091229 1.760834 7 H 3.157795 2.884181 2.187958 1.094375 1.761884 8 H 1.093090 2.170143 3.521499 4.032418 5.102931 9 H 1.090930 2.189721 2.870608 2.712038 3.787882 10 H 1.095416 2.185902 2.856789 3.177229 4.121156 11 H 3.023816 2.157991 1.097765 2.140101 2.486876 12 H 3.478345 2.157370 1.094427 2.161004 2.459713 13 C 2.532353 1.531444 2.527950 3.913801 4.684538 14 H 2.789026 2.182249 3.488027 4.767339 5.629095 15 H 2.796690 2.175510 2.833644 4.143263 4.832366 16 H 3.489644 2.181341 2.729953 4.241519 4.838911 17 H 2.122086 1.098607 2.140961 3.004405 3.917836 6 7 8 9 10 6 H 0.000000 7 H 1.764506 0.000000 8 H 3.822633 4.088373 0.000000 9 H 2.401083 2.606581 1.762256 0.000000 10 H 2.661673 3.640299 1.763560 1.766625 0.000000 11 H 2.483139 3.069532 3.950611 3.502821 2.916046 12 H 3.077570 2.565134 4.296239 3.738629 3.889160 13 C 4.193238 4.344193 2.730305 3.489876 2.846757 14 H 4.977258 5.048481 2.537134 3.766579 3.216749 15 H 4.225266 4.785582 3.070536 3.825040 2.671760 16 H 4.737026 4.667227 3.746064 4.339416 3.843439 17 H 3.513357 2.887484 2.475193 2.455102 3.054048 11 12 13 14 15 11 H 0.000000 12 H 1.746521 0.000000 13 C 2.599404 2.858351 0.000000 14 H 3.661749 3.800635 1.093026 0.000000 15 H 2.480343 3.348823 1.094670 1.767168 0.000000 16 H 2.774313 2.639051 1.093492 1.766624 1.765987 17 H 3.014837 2.339072 2.133563 2.463771 3.055739 16 17 16 H 0.000000 17 H 2.502457 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2770967 3.4086894 2.5617690 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2769837407 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.01D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001539 -0.005540 0.000251 Rot= 1.000000 0.000716 0.000077 -0.000139 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830996712 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550855 -0.003720907 0.000457349 2 6 0.000618928 0.006724203 0.000151260 3 6 0.000130901 -0.006292116 -0.002248052 4 6 -0.000181516 0.003346116 0.001705592 5 1 -0.000076059 -0.000019228 0.000041636 6 1 0.000023971 -0.000022440 -0.000002788 7 1 -0.000045484 -0.000025240 0.000024551 8 1 -0.000043291 -0.000020379 -0.000057383 9 1 -0.000013462 -0.000005241 0.000031075 10 1 -0.000004232 0.000006640 -0.000025322 11 1 0.000028680 0.000063713 -0.000120884 12 1 0.000050619 -0.000011698 0.000113496 13 6 0.000074991 0.000001087 -0.000062481 14 1 -0.000032720 -0.000025128 -0.000001519 15 1 -0.000029563 -0.000037485 0.000033316 16 1 0.000002719 0.000002333 0.000002253 17 1 0.000046371 0.000035770 -0.000042100 ------------------------------------------------------------------- Cartesian Forces: Max 0.006724203 RMS 0.001526584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003275620 RMS 0.000630117 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 10 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.00D-04 DEPred=-3.03D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.0735D+00 4.5676D-01 Trust test= 9.91D-01 RLast= 1.52D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00322 0.00361 0.01496 0.03594 Eigenvalues --- 0.04275 0.04660 0.04966 0.05263 0.05325 Eigenvalues --- 0.05459 0.05471 0.05499 0.05544 0.08299 Eigenvalues --- 0.11412 0.12225 0.14587 0.15003 0.15743 Eigenvalues --- 0.15970 0.16050 0.16074 0.16388 0.16567 Eigenvalues --- 0.17464 0.18051 0.23760 0.27095 0.28037 Eigenvalues --- 0.29498 0.31928 0.34172 0.34495 0.34688 Eigenvalues --- 0.34797 0.34826 0.34835 0.34850 0.35012 Eigenvalues --- 0.35171 0.35234 0.35670 0.358851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.49648160D-06 EMin= 2.94267210D-03 Quartic linear search produced a step of 0.01244. Iteration 1 RMS(Cart)= 0.00130809 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89650 0.00004 -0.00000 0.00018 0.00018 2.89668 R2 2.06564 0.00006 -0.00000 0.00014 0.00014 2.06578 R3 2.06156 -0.00003 0.00000 -0.00006 -0.00006 2.06150 R4 2.07004 -0.00000 0.00000 -0.00001 -0.00001 2.07003 R5 2.92165 0.00005 -0.00005 0.00012 0.00006 2.92171 R6 2.89401 0.00001 0.00000 -0.00002 -0.00002 2.89399 R7 2.07607 0.00001 0.00000 0.00002 0.00003 2.07609 R8 2.89183 -0.00006 -0.00000 -0.00009 -0.00009 2.89174 R9 2.07448 -0.00007 0.00000 -0.00017 -0.00017 2.07431 R10 2.06817 0.00010 0.00000 0.00023 0.00023 2.06840 R11 2.06514 -0.00005 0.00000 -0.00016 -0.00016 2.06498 R12 2.06212 0.00002 -0.00000 0.00005 0.00004 2.06217 R13 2.06807 -0.00002 0.00000 -0.00004 -0.00004 2.06803 R14 2.06552 0.00003 -0.00000 0.00008 0.00007 2.06559 R15 2.06863 0.00002 -0.00000 0.00004 0.00004 2.06867 R16 2.06640 0.00000 -0.00000 0.00001 0.00001 2.06640 A1 1.92598 0.00006 0.00001 0.00038 0.00039 1.92637 A2 1.95561 -0.00005 0.00001 -0.00048 -0.00047 1.95514 A3 1.94545 0.00003 -0.00003 0.00031 0.00029 1.94574 A4 1.87772 -0.00001 -0.00000 0.00000 0.00000 1.87772 A5 1.87415 -0.00004 0.00001 -0.00019 -0.00018 1.87396 A6 1.88159 0.00000 0.00000 -0.00004 -0.00003 1.88155 A7 1.98980 0.00054 -0.00016 0.00049 0.00033 1.99012 A8 1.94548 -0.00149 0.00037 -0.00033 0.00004 1.94552 A9 1.85582 0.00104 -0.00024 -0.00009 -0.00032 1.85549 A10 1.92780 -0.00001 -0.00001 -0.00029 -0.00031 1.92749 A11 1.86542 -0.00002 0.00001 -0.00023 -0.00022 1.86520 A12 1.87249 0.00002 0.00002 0.00047 0.00049 1.87298 A13 2.03244 0.00008 -0.00005 0.00010 0.00005 2.03249 A14 1.88885 -0.00004 0.00003 -0.00056 -0.00053 1.88832 A15 1.89130 0.00007 -0.00004 0.00093 0.00089 1.89219 A16 1.88337 0.00123 -0.00028 -0.00106 -0.00134 1.88202 A17 1.91502 -0.00133 0.00033 0.00038 0.00072 1.91574 A18 1.84363 0.00001 0.00001 0.00019 0.00020 1.84383 A19 1.92839 -0.00010 0.00003 -0.00074 -0.00071 1.92768 A20 1.95140 0.00004 0.00000 0.00015 0.00015 1.95155 A21 1.95252 -0.00006 -0.00002 -0.00013 -0.00015 1.95237 A22 1.87548 0.00003 -0.00001 0.00019 0.00018 1.87566 A23 1.87318 0.00007 0.00000 0.00026 0.00026 1.87344 A24 1.87923 0.00003 -0.00000 0.00031 0.00031 1.87954 A25 1.94450 0.00003 -0.00001 0.00021 0.00020 1.94471 A26 1.93338 0.00007 -0.00000 0.00039 0.00039 1.93376 A27 1.94274 -0.00003 0.00001 -0.00024 -0.00024 1.94250 A28 1.88074 -0.00005 -0.00000 -0.00017 -0.00017 1.88056 A29 1.88137 -0.00001 0.00000 -0.00004 -0.00003 1.88134 A30 1.87833 -0.00003 0.00000 -0.00017 -0.00017 1.87816 D1 3.12801 -0.00060 0.00004 -0.00136 -0.00133 3.12668 D2 0.93082 0.00022 -0.00012 -0.00109 -0.00121 0.92961 D3 -1.10443 0.00037 -0.00020 -0.00143 -0.00163 -1.10606 D4 -1.06322 -0.00060 0.00005 -0.00142 -0.00137 -1.06459 D5 3.02278 0.00022 -0.00011 -0.00114 -0.00125 3.02153 D6 0.98754 0.00037 -0.00019 -0.00148 -0.00167 0.98586 D7 1.04718 -0.00061 0.00003 -0.00158 -0.00155 1.04563 D8 -1.15001 0.00021 -0.00012 -0.00130 -0.00142 -1.15144 D9 3.09793 0.00036 -0.00021 -0.00164 -0.00184 3.09608 D10 0.62832 0.00328 0.00000 0.00000 -0.00000 0.62832 D11 -1.49564 0.00164 0.00039 0.00176 0.00215 -1.49349 D12 2.79627 0.00161 0.00038 0.00136 0.00173 2.79800 D13 2.83478 0.00168 0.00036 -0.00030 0.00006 2.83484 D14 0.71082 0.00004 0.00074 0.00147 0.00221 0.71302 D15 -1.28046 0.00002 0.00073 0.00106 0.00179 -1.27867 D16 -1.41689 0.00169 0.00038 -0.00002 0.00036 -1.41653 D17 2.74233 0.00005 0.00077 0.00174 0.00251 2.74484 D18 0.75106 0.00003 0.00076 0.00133 0.00209 0.75315 D19 -1.02832 -0.00031 0.00004 0.00129 0.00133 -1.02699 D20 1.06510 -0.00030 0.00003 0.00147 0.00151 1.06660 D21 -3.12888 -0.00030 0.00004 0.00135 0.00140 -3.12748 D22 3.02387 0.00014 -0.00001 0.00112 0.00111 3.02497 D23 -1.16590 0.00015 -0.00002 0.00131 0.00128 -1.16462 D24 0.92331 0.00015 -0.00002 0.00119 0.00117 0.92448 D25 0.99674 0.00016 -0.00003 0.00129 0.00125 0.99800 D26 3.09016 0.00017 -0.00004 0.00147 0.00143 3.09159 D27 -1.10381 0.00016 -0.00003 0.00135 0.00132 -1.10249 D28 3.08202 -0.00065 0.00003 -0.00231 -0.00228 3.07974 D29 -1.11319 -0.00066 0.00005 -0.00248 -0.00243 -1.11562 D30 0.99620 -0.00064 0.00003 -0.00206 -0.00203 0.99417 D31 -1.07432 0.00031 -0.00019 -0.00381 -0.00400 -1.07831 D32 1.01366 0.00031 -0.00018 -0.00397 -0.00415 1.00951 D33 3.12305 0.00033 -0.00020 -0.00355 -0.00375 3.11930 D34 0.92627 0.00030 -0.00015 -0.00396 -0.00412 0.92216 D35 3.01425 0.00030 -0.00014 -0.00413 -0.00427 3.00999 D36 -1.15955 0.00032 -0.00016 -0.00371 -0.00387 -1.16342 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004413 0.001800 NO RMS Displacement 0.001308 0.001200 NO Predicted change in Energy=-7.818700D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115990 -0.260604 -0.100388 2 6 0 0.055484 -0.106318 1.415012 3 6 0 1.516366 -0.248334 1.900907 4 6 0 2.599501 0.314114 0.977811 5 1 0 3.584085 0.218714 1.442116 6 1 0 2.634437 -0.215088 0.024104 7 1 0 2.441408 1.375572 0.763514 8 1 0 -1.169540 -0.164931 -0.375864 9 1 0 0.439639 0.497452 -0.654181 10 1 0 0.224094 -1.243352 -0.444595 11 1 0 1.724868 -1.315285 2.052680 12 1 0 1.597868 0.212025 2.890587 13 6 0 -0.859103 -1.064908 2.183079 14 1 0 -1.910735 -0.896434 1.937155 15 1 0 -0.622354 -2.105865 1.940782 16 1 0 -0.744891 -0.942548 3.263687 17 1 0 -0.263705 0.916171 1.659149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532855 0.000000 3 C 2.582618 1.546104 0.000000 4 C 2.977701 2.615326 1.530241 0.000000 5 H 4.037278 3.543642 2.168890 1.092742 0.000000 6 H 2.753619 2.932142 2.184853 1.091253 1.760901 7 H 3.156530 2.883241 2.187792 1.094353 1.761967 8 H 1.093164 2.170566 3.522035 4.033310 5.103840 9 H 1.090898 2.189445 2.871239 2.713303 3.789419 10 H 1.095413 2.186186 2.856817 3.176712 4.121511 11 H 3.022717 2.157560 1.097676 2.138988 2.486489 12 H 3.479457 2.158150 1.094550 2.161574 2.458286 13 C 2.532458 1.531434 2.527699 3.913606 4.683869 14 H 2.788722 2.182415 3.488032 4.767389 5.628646 15 H 2.797816 2.175796 2.833043 4.142942 4.831818 16 H 3.489637 2.181165 2.729906 4.241390 4.838045 17 H 2.121930 1.098621 2.140834 3.004104 3.916508 6 7 8 9 10 6 H 0.000000 7 H 1.764706 0.000000 8 H 3.825276 4.087821 0.000000 9 H 2.405187 2.605386 1.762290 0.000000 10 H 2.662097 3.637962 1.763500 1.766574 0.000000 11 H 2.480498 3.068565 3.949524 3.502132 2.914426 12 H 3.077926 2.567068 4.297714 3.740099 3.889578 13 C 4.193828 4.343326 2.730297 3.489662 2.847776 14 H 4.978211 5.047831 2.536636 3.765925 3.217232 15 H 4.225563 4.784663 3.071399 3.826084 2.674029 16 H 4.737506 4.666588 3.745844 4.338940 3.844577 17 H 3.514591 2.886321 2.476004 2.453877 3.054050 11 12 13 14 15 11 H 0.000000 12 H 1.746681 0.000000 13 C 2.599346 2.857942 0.000000 14 H 3.661474 3.801054 1.093065 0.000000 15 H 2.479313 3.347257 1.094691 1.767105 0.000000 16 H 2.775821 2.638326 1.093494 1.766637 1.765899 17 H 3.014745 2.340452 2.133934 2.464859 3.056247 16 17 16 H 0.000000 17 H 2.502182 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2752451 3.4088685 2.5616463 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2729169661 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.01D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000107 0.000261 0.000057 Rot= 1.000000 -0.000011 -0.000019 0.000033 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.830997485 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495770 -0.003721937 0.000467070 2 6 0.000600279 0.006728404 0.000176333 3 6 0.000122912 -0.006450521 -0.002404971 4 6 -0.000225832 0.003448562 0.001771383 5 1 0.000002379 -0.000002131 0.000007062 6 1 -0.000007140 0.000000353 0.000011002 7 1 -0.000000781 -0.000006713 0.000001711 8 1 0.000000894 -0.000003184 -0.000002994 9 1 0.000003418 0.000000588 -0.000010631 10 1 0.000000646 -0.000000661 -0.000004650 11 1 0.000002833 -0.000004142 0.000001483 12 1 0.000004945 0.000006217 -0.000005209 13 6 0.000016922 0.000023511 -0.000017404 14 1 -0.000007978 -0.000008795 0.000002651 15 1 -0.000005978 -0.000008813 0.000004915 16 1 -0.000007993 -0.000007624 0.000008350 17 1 -0.000003755 0.000006884 -0.000006101 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728404 RMS 0.001549646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316601 RMS 0.000636688 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 10 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.73D-07 DEPred=-7.82D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.34D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00294 0.00325 0.00360 0.01491 0.03591 Eigenvalues --- 0.04271 0.04670 0.04968 0.05266 0.05341 Eigenvalues --- 0.05461 0.05474 0.05507 0.05548 0.08240 Eigenvalues --- 0.11414 0.12256 0.14421 0.14891 0.15711 Eigenvalues --- 0.15980 0.16046 0.16101 0.16400 0.16596 Eigenvalues --- 0.17514 0.18330 0.23591 0.27177 0.28057 Eigenvalues --- 0.29660 0.31908 0.34215 0.34471 0.34663 Eigenvalues --- 0.34798 0.34832 0.34838 0.34882 0.35021 Eigenvalues --- 0.35206 0.35316 0.35681 0.357891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.89010389D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98807 0.01193 Iteration 1 RMS(Cart)= 0.00007592 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89668 -0.00002 -0.00000 -0.00005 -0.00006 2.89662 R2 2.06578 0.00000 -0.00000 0.00001 0.00001 2.06579 R3 2.06150 0.00001 0.00000 0.00002 0.00002 2.06152 R4 2.07003 0.00000 0.00000 0.00001 0.00001 2.07004 R5 2.92171 -0.00001 -0.00000 -0.00006 -0.00006 2.92165 R6 2.89399 0.00000 0.00000 -0.00001 -0.00001 2.89398 R7 2.07609 0.00001 -0.00000 0.00002 0.00002 2.07611 R8 2.89174 0.00002 0.00000 0.00008 0.00008 2.89182 R9 2.07431 0.00001 0.00000 0.00001 0.00002 2.07432 R10 2.06840 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 R11 2.06498 0.00000 0.00000 0.00001 0.00001 2.06499 R12 2.06217 -0.00001 -0.00000 -0.00002 -0.00002 2.06215 R13 2.06803 -0.00001 0.00000 -0.00002 -0.00002 2.06801 R14 2.06559 0.00000 -0.00000 0.00002 0.00002 2.06561 R15 2.06867 0.00001 -0.00000 0.00002 0.00002 2.06869 R16 2.06640 0.00001 -0.00000 0.00002 0.00002 2.06643 A1 1.92637 -0.00000 -0.00000 0.00001 0.00001 1.92638 A2 1.95514 0.00001 0.00001 0.00005 0.00006 1.95520 A3 1.94574 0.00000 -0.00000 0.00004 0.00003 1.94577 A4 1.87772 -0.00000 -0.00000 -0.00002 -0.00002 1.87771 A5 1.87396 -0.00000 0.00000 -0.00005 -0.00005 1.87392 A6 1.88155 -0.00001 0.00000 -0.00005 -0.00005 1.88151 A7 1.99012 0.00042 -0.00000 -0.00005 -0.00006 1.99007 A8 1.94552 -0.00145 -0.00000 0.00003 0.00003 1.94555 A9 1.85549 0.00108 0.00000 -0.00005 -0.00004 1.85545 A10 1.92749 0.00006 0.00000 0.00001 0.00001 1.92750 A11 1.86520 0.00001 0.00000 0.00003 0.00003 1.86523 A12 1.87298 -0.00004 -0.00001 0.00004 0.00003 1.87301 A13 2.03249 0.00004 -0.00000 0.00011 0.00011 2.03260 A14 1.88832 -0.00004 0.00001 0.00001 0.00001 1.88833 A15 1.89219 0.00005 -0.00001 0.00003 0.00002 1.89221 A16 1.88202 0.00132 0.00002 -0.00006 -0.00005 1.88197 A17 1.91574 -0.00134 -0.00001 -0.00011 -0.00012 1.91562 A18 1.84383 -0.00001 -0.00000 0.00001 0.00001 1.84384 A19 1.92768 -0.00000 0.00001 -0.00003 -0.00002 1.92766 A20 1.95155 -0.00001 -0.00000 -0.00008 -0.00008 1.95146 A21 1.95237 0.00000 0.00000 0.00002 0.00002 1.95239 A22 1.87566 0.00001 -0.00000 0.00004 0.00004 1.87569 A23 1.87344 0.00000 -0.00000 0.00005 0.00004 1.87349 A24 1.87954 0.00000 -0.00000 0.00001 0.00000 1.87954 A25 1.94471 0.00001 -0.00000 0.00008 0.00008 1.94478 A26 1.93376 0.00001 -0.00000 0.00006 0.00005 1.93382 A27 1.94250 0.00001 0.00000 0.00007 0.00007 1.94258 A28 1.88056 -0.00001 0.00000 -0.00008 -0.00008 1.88049 A29 1.88134 -0.00001 0.00000 -0.00006 -0.00006 1.88128 A30 1.87816 -0.00001 0.00000 -0.00008 -0.00008 1.87808 D1 3.12668 -0.00058 0.00002 -0.00008 -0.00007 3.12661 D2 0.92961 0.00020 0.00001 -0.00007 -0.00006 0.92955 D3 -1.10606 0.00038 0.00002 -0.00011 -0.00009 -1.10615 D4 -1.06459 -0.00058 0.00002 -0.00006 -0.00004 -1.06463 D5 3.02153 0.00020 0.00001 -0.00005 -0.00004 3.02149 D6 0.98586 0.00038 0.00002 -0.00009 -0.00007 0.98580 D7 1.04563 -0.00058 0.00002 -0.00005 -0.00004 1.04560 D8 -1.15144 0.00021 0.00002 -0.00005 -0.00003 -1.15147 D9 3.09608 0.00038 0.00002 -0.00008 -0.00006 3.09602 D10 0.62832 0.00332 0.00000 0.00000 0.00000 0.62832 D11 -1.49349 0.00159 -0.00003 0.00000 -0.00002 -1.49352 D12 2.79800 0.00159 -0.00002 -0.00003 -0.00005 2.79795 D13 2.83484 0.00174 -0.00000 0.00001 0.00000 2.83484 D14 0.71302 0.00001 -0.00003 0.00001 -0.00002 0.71300 D15 -1.27867 0.00002 -0.00002 -0.00003 -0.00005 -1.27871 D16 -1.41653 0.00173 -0.00000 0.00007 0.00007 -1.41647 D17 2.74484 0.00000 -0.00003 0.00007 0.00004 2.74488 D18 0.75315 0.00001 -0.00002 0.00004 0.00002 0.75316 D19 -1.02699 -0.00034 -0.00002 0.00003 0.00002 -1.02698 D20 1.06660 -0.00034 -0.00002 0.00002 0.00001 1.06661 D21 -3.12748 -0.00034 -0.00002 0.00001 -0.00001 -3.12749 D22 3.02497 0.00018 -0.00001 0.00007 0.00006 3.02503 D23 -1.16462 0.00018 -0.00002 0.00007 0.00005 -1.16457 D24 0.92448 0.00018 -0.00001 0.00005 0.00003 0.92451 D25 0.99800 0.00016 -0.00001 0.00001 -0.00000 0.99800 D26 3.09159 0.00016 -0.00002 0.00001 -0.00001 3.09158 D27 -1.10249 0.00016 -0.00002 -0.00001 -0.00003 -1.10252 D28 3.07974 -0.00067 0.00003 0.00008 0.00011 3.07985 D29 -1.11562 -0.00068 0.00003 0.00006 0.00009 -1.11553 D30 0.99417 -0.00068 0.00002 0.00002 0.00005 0.99422 D31 -1.07831 0.00033 0.00005 0.00012 0.00016 -1.07815 D32 1.00951 0.00033 0.00005 0.00009 0.00014 1.00966 D33 3.11930 0.00033 0.00004 0.00006 0.00011 3.11940 D34 0.92216 0.00035 0.00005 0.00004 0.00009 0.92224 D35 3.00999 0.00035 0.00005 0.00001 0.00007 3.01005 D36 -1.16342 0.00034 0.00005 -0.00002 0.00003 -1.16339 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.973284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5461 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5314 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5302 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0913 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0944 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.3731 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0211 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4825 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5857 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3702 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.8049 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.0257 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.47 -DE/DX = -0.0014 ! ! A9 A(1,2,17) 106.312 -DE/DX = 0.0011 ! ! A10 A(3,2,13) 110.437 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.8683 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.3137 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.453 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.1928 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.4142 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.8319 -DE/DX = 0.0013 ! ! A17 A(4,3,12) 109.7638 -DE/DX = -0.0013 ! ! A18 A(11,3,12) 105.6437 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4481 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8154 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8624 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4672 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3403 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6895 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4234 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7965 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2972 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7484 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7927 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6106 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.1454 -DE/DX = -0.0006 ! ! D2 D(8,1,2,13) 53.2627 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -63.3724 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -60.9964 -DE/DX = -0.0006 ! ! D5 D(9,1,2,13) 173.1209 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 56.4858 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 59.9103 -DE/DX = -0.0006 ! ! D8 D(10,1,2,13) -65.9724 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 177.3925 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 36.0001 -DE/DX = 0.0033 ! ! D11 D(1,2,3,11) -85.5708 -DE/DX = 0.0016 ! ! D12 D(1,2,3,12) 160.3137 -DE/DX = 0.0016 ! ! D13 D(13,2,3,4) 162.4242 -DE/DX = 0.0017 ! ! D14 D(13,2,3,11) 40.8533 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -73.2623 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -81.1613 -DE/DX = 0.0017 ! ! D17 D(17,2,3,11) 157.2677 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 43.1522 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.8423 -DE/DX = -0.0003 ! ! D20 D(1,2,13,15) 61.1117 -DE/DX = -0.0003 ! ! D21 D(1,2,13,16) -179.1916 -DE/DX = -0.0003 ! ! D22 D(3,2,13,14) 173.3182 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -66.7278 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 52.9689 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.1811 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 177.1351 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -63.1682 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) 176.456 -DE/DX = -0.0007 ! ! D29 D(2,3,4,6) -63.9203 -DE/DX = -0.0007 ! ! D30 D(2,3,4,7) 56.9615 -DE/DX = -0.0007 ! ! D31 D(11,3,4,5) -61.7828 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 57.8409 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) 178.7227 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 52.8357 -DE/DX = 0.0003 ! ! D35 D(12,3,4,6) 172.4594 -DE/DX = 0.0003 ! ! D36 D(12,3,4,7) -66.6588 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00960309 RMS(Int)= 0.00630568 Iteration 2 RMS(Cart)= 0.00005486 RMS(Int)= 0.00630559 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630559 Iteration 1 RMS(Cart)= 0.00641611 RMS(Int)= 0.00421772 Iteration 2 RMS(Cart)= 0.00428833 RMS(Int)= 0.00466132 Iteration 3 RMS(Cart)= 0.00286658 RMS(Int)= 0.00536291 Iteration 4 RMS(Cart)= 0.00191642 RMS(Int)= 0.00595248 Iteration 5 RMS(Cart)= 0.00128130 RMS(Int)= 0.00638544 Iteration 6 RMS(Cart)= 0.00085672 RMS(Int)= 0.00668878 Iteration 7 RMS(Cart)= 0.00057286 RMS(Int)= 0.00689696 Iteration 8 RMS(Cart)= 0.00038306 RMS(Int)= 0.00703833 Iteration 9 RMS(Cart)= 0.00025615 RMS(Int)= 0.00713378 Iteration 10 RMS(Cart)= 0.00017129 RMS(Int)= 0.00719800 Iteration 11 RMS(Cart)= 0.00011454 RMS(Int)= 0.00724111 Iteration 12 RMS(Cart)= 0.00007660 RMS(Int)= 0.00727001 Iteration 13 RMS(Cart)= 0.00005122 RMS(Int)= 0.00728937 Iteration 14 RMS(Cart)= 0.00003425 RMS(Int)= 0.00730233 Iteration 15 RMS(Cart)= 0.00002291 RMS(Int)= 0.00731101 Iteration 16 RMS(Cart)= 0.00001532 RMS(Int)= 0.00731681 Iteration 17 RMS(Cart)= 0.00001024 RMS(Int)= 0.00732069 Iteration 18 RMS(Cart)= 0.00000685 RMS(Int)= 0.00732329 Iteration 19 RMS(Cart)= 0.00000458 RMS(Int)= 0.00732503 Iteration 20 RMS(Cart)= 0.00000306 RMS(Int)= 0.00732619 Iteration 21 RMS(Cart)= 0.00000205 RMS(Int)= 0.00732697 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00732749 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00732783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132803 -0.285243 -0.099080 2 6 0 0.065447 -0.100050 1.409597 3 6 0 1.525814 -0.264278 1.889956 4 6 0 2.610476 0.334063 0.991384 5 1 0 3.592956 0.230786 1.458471 6 1 0 2.654584 -0.164895 0.021842 7 1 0 2.446329 1.400645 0.809325 8 1 0 -1.189535 -0.182555 -0.359490 9 1 0 0.422751 0.453586 -0.678444 10 1 0 0.189653 -1.279444 -0.427085 11 1 0 1.720131 -1.335075 2.033382 12 1 0 1.617333 0.187787 2.882585 13 6 0 -0.860554 -1.051274 2.173138 14 1 0 -1.910122 -0.869212 1.928013 15 1 0 -0.636231 -2.093865 1.926014 16 1 0 -0.745026 -0.935408 3.254336 17 1 0 -0.239772 0.924812 1.661614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532875 0.000000 3 C 2.589926 1.546088 0.000000 4 C 3.016327 2.615440 1.530338 0.000000 5 H 4.071060 3.543326 2.168949 1.092750 0.000000 6 H 2.792603 2.938315 2.184914 1.091292 1.760968 7 H 3.212374 2.877675 2.187940 1.094389 1.762020 8 H 1.093179 2.170588 3.527011 4.065936 5.133035 9 H 1.090950 2.189542 2.885958 2.754769 3.829653 10 H 1.095445 2.186275 2.860868 3.236640 4.173557 11 H 3.013786 2.156936 1.097696 2.159744 2.507970 12 H 3.489565 2.158910 1.094555 2.141114 2.435782 13 C 2.505873 1.531437 2.528696 3.919661 4.689154 14 H 2.758440 2.182485 3.488990 4.770844 5.631548 15 H 2.761441 2.175853 2.832512 4.160465 4.848568 16 H 3.470293 2.181227 2.732886 4.241686 4.837688 17 H 2.139094 1.098642 2.140880 2.986989 3.900351 6 7 8 9 10 6 H 0.000000 7 H 1.764771 0.000000 8 H 3.863027 4.134267 0.000000 9 H 2.419503 2.684260 1.762349 0.000000 10 H 2.742196 3.715397 1.763489 1.766609 0.000000 11 H 2.507751 3.083803 3.939580 3.498071 2.898164 12 H 3.063352 2.540997 4.304266 3.765449 3.891651 13 C 4.215440 4.336746 2.697610 3.470301 2.813566 14 H 4.996608 5.038093 2.494676 3.739747 3.181797 15 H 4.263362 4.791740 3.030310 3.793962 2.623440 16 H 4.753952 4.649728 3.718079 4.331254 3.813770 17 H 3.500516 2.857963 2.492624 2.477269 3.066890 11 12 13 14 15 11 H 0.000000 12 H 1.746660 0.000000 13 C 2.600002 2.859809 0.000000 14 H 3.661540 3.804129 1.093082 0.000000 15 H 2.477848 3.346567 1.094708 1.767082 0.000000 16 H 2.779832 2.642065 1.093508 1.766625 1.765870 17 H 3.014386 2.341541 2.133528 2.465677 3.056059 16 17 16 H 0.000000 17 H 2.500493 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3265458 3.3821823 2.5546484 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1862192406 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.04D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004077 -0.005297 -0.004411 Rot= 0.999999 0.000907 0.000360 -0.000337 Ang= 0.12 deg. 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. SCF Done: E(RB3LYP) = -197.831366893 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001713675 -0.000347426 -0.000201688 2 6 -0.001095244 0.002740592 0.000512300 3 6 -0.000509989 -0.002833698 -0.001062417 4 6 -0.000382640 0.000533703 0.000087874 5 1 -0.000002609 -0.000035552 -0.000068014 6 1 0.000241860 0.000141629 -0.000400148 7 1 -0.000448902 -0.000213453 0.000251099 8 1 0.000163862 0.000096525 0.000073084 9 1 0.000142499 0.000038483 -0.000592387 10 1 0.000162780 0.000118299 0.000451257 11 1 0.001571133 0.000523839 -0.001433577 12 1 -0.001731195 -0.001003965 0.001042578 13 6 0.000362110 0.000329446 0.002887562 14 1 0.000126455 0.000057209 -0.000012425 15 1 0.000046258 0.000097630 -0.000028573 16 1 -0.000270566 -0.000263756 0.000277798 17 1 -0.000089487 0.000020495 -0.001784323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887562 RMS 0.000939893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002906185 RMS 0.000797925 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 11 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00325 0.00360 0.01485 0.03632 Eigenvalues --- 0.04252 0.04604 0.05014 0.05262 0.05342 Eigenvalues --- 0.05460 0.05474 0.05507 0.05548 0.08240 Eigenvalues --- 0.11439 0.12274 0.14414 0.14888 0.15707 Eigenvalues --- 0.15984 0.16043 0.16102 0.16401 0.16562 Eigenvalues --- 0.17524 0.18185 0.23610 0.27175 0.28086 Eigenvalues --- 0.29673 0.31906 0.34216 0.34471 0.34663 Eigenvalues --- 0.34798 0.34832 0.34838 0.34882 0.35022 Eigenvalues --- 0.35206 0.35321 0.35676 0.357851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.82528989D-04 EMin= 2.94356321D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02287332 RMS(Int)= 0.00028215 Iteration 2 RMS(Cart)= 0.00032844 RMS(Int)= 0.00006978 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006978 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89671 -0.00001 0.00000 -0.00045 -0.00045 2.89627 R2 2.06581 -0.00017 0.00000 -0.00002 -0.00002 2.06579 R3 2.06160 0.00041 0.00000 0.00009 0.00009 2.06169 R4 2.07009 -0.00020 0.00000 0.00009 0.00009 2.07018 R5 2.92168 -0.00138 0.00000 -0.00433 -0.00433 2.91736 R6 2.89400 0.00126 0.00000 0.00024 0.00024 2.89424 R7 2.07613 -0.00037 0.00000 0.00031 0.00031 2.07644 R8 2.89192 -0.00017 0.00000 0.00005 0.00005 2.89197 R9 2.07434 -0.00042 0.00000 0.00022 0.00022 2.07456 R10 2.06841 0.00038 0.00000 0.00037 0.00037 2.06878 R11 2.06500 -0.00003 0.00000 -0.00003 -0.00003 2.06497 R12 2.06224 0.00030 0.00000 -0.00011 -0.00011 2.06213 R13 2.06810 -0.00018 0.00000 -0.00003 -0.00003 2.06806 R14 2.06562 -0.00011 0.00000 0.00001 0.00001 2.06564 R15 2.06870 -0.00008 0.00000 0.00007 0.00007 2.06877 R16 2.06643 0.00022 0.00000 0.00008 0.00008 2.06652 A1 1.92637 -0.00005 0.00000 0.00147 0.00147 1.92783 A2 1.95519 0.00076 0.00000 0.00056 0.00056 1.95575 A3 1.94580 -0.00076 0.00000 -0.00175 -0.00175 1.94405 A4 1.87773 -0.00022 0.00000 -0.00033 -0.00033 1.87740 A5 1.87389 0.00034 0.00000 0.00029 0.00029 1.87418 A6 1.88150 -0.00005 0.00000 -0.00023 -0.00023 1.88127 A7 1.99887 -0.00226 0.00000 -0.01247 -0.01264 1.98623 A8 1.91502 0.00291 0.00000 0.02913 0.02920 1.94422 A9 1.87815 -0.00030 0.00000 -0.01880 -0.01892 1.85923 A10 1.92864 -0.00108 0.00000 -0.00154 -0.00149 1.92715 A11 1.86526 0.00144 0.00000 0.00109 0.00089 1.86615 A12 1.87242 -0.00067 0.00000 0.00189 0.00202 1.87444 A13 2.03254 -0.00151 0.00000 -0.00284 -0.00298 2.02957 A14 1.88749 0.00168 0.00000 0.00220 0.00201 1.88949 A15 1.89322 -0.00088 0.00000 -0.00221 -0.00232 1.89090 A16 1.90992 -0.00047 0.00000 -0.02354 -0.02353 1.88638 A17 1.88783 0.00145 0.00000 0.02586 0.02592 1.91375 A18 1.84377 -0.00018 0.00000 0.00101 0.00118 1.84495 A19 1.92764 0.00012 0.00000 0.00115 0.00115 1.92879 A20 1.95147 0.00067 0.00000 0.00019 0.00019 1.95166 A21 1.95242 -0.00089 0.00000 -0.00190 -0.00190 1.95051 A22 1.87570 -0.00024 0.00000 -0.00012 -0.00012 1.87558 A23 1.87347 0.00031 0.00000 0.00072 0.00072 1.87419 A24 1.87954 0.00003 0.00000 0.00003 0.00003 1.87957 A25 1.94478 -0.00021 0.00000 0.00010 0.00010 1.94488 A26 1.93382 -0.00020 0.00000 0.00051 0.00051 1.93433 A27 1.94257 0.00066 0.00000 0.00069 0.00069 1.94326 A28 1.88049 0.00011 0.00000 -0.00077 -0.00077 1.87972 A29 1.88128 -0.00019 0.00000 -0.00026 -0.00026 1.88102 A30 1.87808 -0.00018 0.00000 -0.00035 -0.00035 1.87773 D1 3.11423 -0.00042 0.00000 0.00401 0.00391 3.11814 D2 0.93381 0.00039 0.00000 -0.00802 -0.00806 0.92574 D3 -1.09804 -0.00020 0.00000 -0.01528 -0.01514 -1.11318 D4 -1.07700 -0.00023 0.00000 0.00496 0.00486 -1.07214 D5 3.02576 0.00057 0.00000 -0.00707 -0.00711 3.01865 D6 0.99392 -0.00001 0.00000 -0.01433 -0.01419 0.97973 D7 1.03324 -0.00031 0.00000 0.00381 0.00371 1.03695 D8 -1.14718 0.00049 0.00000 -0.00821 -0.00826 -1.15544 D9 3.10416 -0.00009 0.00000 -0.01548 -0.01534 3.08882 D10 0.69813 0.00019 0.00000 0.00000 0.00001 0.69813 D11 -1.45995 0.00054 0.00000 0.03161 0.03164 -1.42831 D12 2.83152 0.00033 0.00000 0.03043 0.03041 2.86193 D13 2.87135 0.00147 0.00000 0.02823 0.02819 2.89955 D14 0.71328 0.00182 0.00000 0.05984 0.05982 0.77310 D15 -1.27844 0.00161 0.00000 0.05866 0.05860 -1.21984 D16 -1.38005 0.00093 0.00000 0.03029 0.03032 -1.34973 D17 2.74506 0.00128 0.00000 0.06190 0.06195 2.80701 D18 0.75334 0.00107 0.00000 0.06071 0.06073 0.81407 D19 -1.03407 -0.00073 0.00000 0.00517 0.00517 -1.02890 D20 1.05951 -0.00086 0.00000 0.00461 0.00461 1.06412 D21 -3.13459 -0.00079 0.00000 0.00496 0.00496 -3.12963 D22 3.02872 0.00084 0.00000 0.00084 0.00078 3.02950 D23 -1.16088 0.00070 0.00000 0.00028 0.00021 -1.16067 D24 0.92820 0.00078 0.00000 0.00064 0.00057 0.92877 D25 1.00138 0.00008 0.00000 -0.00071 -0.00064 1.00074 D26 3.09497 -0.00006 0.00000 -0.00127 -0.00120 3.09376 D27 -1.09914 0.00002 0.00000 -0.00092 -0.00085 -1.09999 D28 3.06563 -0.00071 0.00000 0.00414 0.00411 3.06974 D29 -1.12976 -0.00049 0.00000 0.00488 0.00486 -1.12490 D30 0.98002 -0.00059 0.00000 0.00370 0.00368 0.98370 D31 -1.07110 0.00004 0.00000 -0.01438 -0.01427 -1.08536 D32 1.01671 0.00026 0.00000 -0.01363 -0.01352 1.00318 D33 3.12648 0.00015 0.00000 -0.01481 -0.01470 3.11178 D34 0.92941 0.00037 0.00000 -0.01156 -0.01165 0.91776 D35 3.01721 0.00059 0.00000 -0.01082 -0.01091 3.00631 D36 -1.15620 0.00048 0.00000 -0.01200 -0.01208 -1.16828 Item Value Threshold Converged? Maximum Force 0.002988 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.083929 0.001800 NO RMS Displacement 0.022910 0.001200 NO Predicted change in Energy=-2.979163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116791 -0.286141 -0.104519 2 6 0 0.061668 -0.110302 1.407504 3 6 0 1.520535 -0.272531 1.885731 4 6 0 2.599534 0.339646 0.989620 5 1 0 3.584796 0.234718 1.450398 6 1 0 2.640797 -0.147288 0.013922 7 1 0 2.429302 1.407533 0.821428 8 1 0 -1.169913 -0.184082 -0.379362 9 1 0 0.445245 0.456678 -0.672511 10 1 0 0.212523 -1.277998 -0.432956 11 1 0 1.731442 -1.344934 1.988969 12 1 0 1.600491 0.143766 2.895081 13 6 0 -0.864696 -1.044334 2.191803 14 1 0 -1.914587 -0.863500 1.947115 15 1 0 -0.645347 -2.092212 1.963103 16 1 0 -0.745302 -0.909574 3.270433 17 1 0 -0.238266 0.920937 1.639795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532638 0.000000 3 C 2.577230 1.543799 0.000000 4 C 2.994523 2.611101 1.530364 0.000000 5 H 4.048557 3.540242 2.169790 1.092735 0.000000 6 H 2.763621 2.931783 2.185026 1.091235 1.760831 7 H 3.195074 2.872804 2.186598 1.094372 1.762460 8 H 1.093170 2.171433 3.518093 4.044395 5.111817 9 H 1.091000 2.189763 2.869250 2.723478 3.796419 10 H 1.095490 2.184849 2.845728 3.215325 4.148200 11 H 2.986586 2.156516 1.097811 2.142450 2.494049 12 H 3.483027 2.155322 1.094752 2.160379 2.456185 13 C 2.531267 1.531564 2.525606 3.919379 4.688671 14 H 2.788299 2.182674 3.486126 4.768820 5.629922 15 H 2.795769 2.176356 2.829889 4.170235 4.855058 16 H 3.489125 2.181866 2.730795 4.236813 4.834427 17 H 2.124717 1.098806 2.139681 2.968794 3.888776 6 7 8 9 10 6 H 0.000000 7 H 1.764727 0.000000 8 H 3.831128 4.114545 0.000000 9 H 2.378322 2.659410 1.762171 0.000000 10 H 2.715644 3.701306 1.763704 1.766535 0.000000 11 H 2.482356 3.070218 3.921023 3.461731 2.859600 12 H 3.077015 2.565944 4.301697 3.763007 3.876041 13 C 4.223309 4.328972 2.728384 3.489023 2.846815 14 H 5.000172 5.029327 2.535477 3.764853 3.218873 15 H 4.287281 4.796364 3.066475 3.825270 2.672075 16 H 4.759371 4.630845 3.745348 4.339454 3.842949 17 H 3.474705 2.832388 2.483148 2.455501 3.055294 11 12 13 14 15 11 H 0.000000 12 H 1.747688 0.000000 13 C 2.621342 2.825478 0.000000 14 H 3.677915 3.777432 1.093089 0.000000 15 H 2.491630 3.303327 1.094744 1.766623 0.000000 16 H 2.822402 2.598685 1.093553 1.766499 1.765711 17 H 3.022556 2.358128 2.135280 2.467531 3.057664 16 17 16 H 0.000000 17 H 2.503365 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2954391 3.3997348 2.5584058 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2745922895 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.03D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001653 -0.005312 0.000223 Rot= 1.000000 0.000717 0.000071 -0.000149 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831661399 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535434 -0.003337385 0.000325337 2 6 0.000552829 0.006036868 0.000147755 3 6 0.000294037 -0.005583079 -0.002188139 4 6 -0.000361370 0.002883240 0.001746952 5 1 -0.000019005 0.000009936 -0.000008940 6 1 0.000040060 -0.000008730 -0.000037933 7 1 -0.000014714 0.000014882 0.000001933 8 1 0.000007238 0.000009471 -0.000000870 9 1 -0.000007714 0.000004319 0.000036451 10 1 0.000017451 0.000003306 0.000030402 11 1 0.000021106 0.000038541 -0.000024367 12 1 0.000003937 -0.000046460 0.000018637 13 6 -0.000066120 -0.000078546 0.000074525 14 1 0.000029558 0.000026686 -0.000031171 15 1 0.000028237 0.000031075 -0.000024993 16 1 0.000016508 0.000040696 -0.000047992 17 1 -0.000006606 -0.000044821 -0.000017589 ------------------------------------------------------------------- Cartesian Forces: Max 0.006036868 RMS 0.001371146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002937129 RMS 0.000564866 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 11 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.95D-04 DEPred=-2.98D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.0735D+00 4.5368D-01 Trust test= 9.89D-01 RLast= 1.51D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00325 0.00360 0.01523 0.03606 Eigenvalues --- 0.04268 0.04671 0.04962 0.05269 0.05346 Eigenvalues --- 0.05454 0.05472 0.05501 0.05544 0.08222 Eigenvalues --- 0.11413 0.12268 0.14399 0.14882 0.15640 Eigenvalues --- 0.15978 0.16046 0.16093 0.16398 0.16565 Eigenvalues --- 0.17497 0.18315 0.23635 0.27183 0.27956 Eigenvalues --- 0.29689 0.31900 0.34208 0.34473 0.34660 Eigenvalues --- 0.34798 0.34832 0.34838 0.34882 0.35022 Eigenvalues --- 0.35207 0.35309 0.35674 0.357831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.65147836D-07 EMin= 2.94381836D-03 Quartic linear search produced a step of 0.00979. Iteration 1 RMS(Cart)= 0.00092328 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89627 0.00005 -0.00000 0.00022 0.00021 2.89648 R2 2.06579 -0.00000 -0.00000 -0.00003 -0.00003 2.06576 R3 2.06169 -0.00002 0.00000 -0.00006 -0.00006 2.06163 R4 2.07018 -0.00001 0.00000 -0.00004 -0.00004 2.07014 R5 2.91736 0.00010 -0.00004 0.00042 0.00038 2.91774 R6 2.89424 -0.00003 0.00000 -0.00004 -0.00004 2.89420 R7 2.07644 -0.00004 0.00000 -0.00013 -0.00013 2.07632 R8 2.89197 -0.00008 0.00000 -0.00021 -0.00021 2.89176 R9 2.07456 -0.00004 0.00000 -0.00009 -0.00009 2.07447 R10 2.06878 -0.00000 0.00000 -0.00003 -0.00003 2.06876 R11 2.06497 -0.00002 -0.00000 -0.00005 -0.00005 2.06492 R12 2.06213 0.00004 -0.00000 0.00010 0.00010 2.06224 R13 2.06806 0.00002 -0.00000 0.00003 0.00003 2.06809 R14 2.06564 -0.00002 0.00000 -0.00005 -0.00005 2.06559 R15 2.06877 -0.00002 0.00000 -0.00006 -0.00006 2.06870 R16 2.06652 -0.00004 0.00000 -0.00012 -0.00011 2.06640 A1 1.92783 0.00001 0.00001 0.00002 0.00003 1.92787 A2 1.95575 -0.00004 0.00001 -0.00026 -0.00025 1.95550 A3 1.94405 -0.00004 -0.00002 -0.00018 -0.00020 1.94385 A4 1.87740 0.00001 -0.00000 0.00001 0.00001 1.87741 A5 1.87418 0.00002 0.00000 0.00025 0.00026 1.87443 A6 1.88127 0.00003 -0.00000 0.00019 0.00018 1.88145 A7 1.98623 0.00035 -0.00012 -0.00014 -0.00027 1.98596 A8 1.94422 -0.00129 0.00029 -0.00028 0.00001 1.94423 A9 1.85923 0.00097 -0.00019 0.00019 0.00000 1.85923 A10 1.92715 0.00007 -0.00001 0.00006 0.00004 1.92719 A11 1.86615 0.00002 0.00001 0.00024 0.00025 1.86640 A12 1.87444 -0.00004 0.00002 -0.00003 -0.00001 1.87442 A13 2.02957 -0.00017 -0.00003 -0.00073 -0.00076 2.02881 A14 1.88949 0.00004 0.00002 0.00002 0.00004 1.88953 A15 1.89090 0.00010 -0.00002 0.00048 0.00046 1.89136 A16 1.88638 0.00120 -0.00023 -0.00007 -0.00030 1.88608 A17 1.91375 -0.00110 0.00025 0.00036 0.00062 1.91436 A18 1.84495 -0.00004 0.00001 -0.00001 0.00000 1.84495 A19 1.92879 0.00000 0.00001 0.00002 0.00003 1.92881 A20 1.95166 0.00005 0.00000 0.00032 0.00032 1.95198 A21 1.95051 -0.00003 -0.00002 -0.00015 -0.00017 1.95035 A22 1.87558 -0.00003 -0.00000 -0.00014 -0.00015 1.87543 A23 1.87419 0.00000 0.00001 -0.00008 -0.00008 1.87411 A24 1.87957 -0.00001 0.00000 0.00003 0.00003 1.87960 A25 1.94488 -0.00005 0.00000 -0.00030 -0.00030 1.94458 A26 1.93433 -0.00004 0.00000 -0.00026 -0.00025 1.93407 A27 1.94326 -0.00005 0.00001 -0.00030 -0.00029 1.94297 A28 1.87972 0.00005 -0.00001 0.00027 0.00026 1.87999 A29 1.88102 0.00005 -0.00000 0.00025 0.00025 1.88127 A30 1.87773 0.00005 -0.00000 0.00038 0.00038 1.87811 D1 3.11814 -0.00051 0.00004 -0.00078 -0.00074 3.11739 D2 0.92574 0.00018 -0.00008 -0.00052 -0.00060 0.92515 D3 -1.11318 0.00035 -0.00015 -0.00044 -0.00059 -1.11377 D4 -1.07214 -0.00052 0.00005 -0.00092 -0.00088 -1.07301 D5 3.01865 0.00017 -0.00007 -0.00066 -0.00073 3.01792 D6 0.97973 0.00034 -0.00014 -0.00058 -0.00072 0.97901 D7 1.03695 -0.00053 0.00004 -0.00100 -0.00096 1.03599 D8 -1.15544 0.00017 -0.00008 -0.00073 -0.00081 -1.15625 D9 3.08882 0.00033 -0.00015 -0.00065 -0.00080 3.08802 D10 0.69813 0.00294 0.00000 0.00000 -0.00000 0.69813 D11 -1.42831 0.00144 0.00031 0.00059 0.00090 -1.42741 D12 2.86193 0.00142 0.00030 0.00035 0.00064 2.86258 D13 2.89955 0.00153 0.00028 -0.00044 -0.00016 2.89938 D14 0.77310 0.00004 0.00059 0.00015 0.00074 0.77384 D15 -1.21984 0.00001 0.00057 -0.00009 0.00048 -1.21936 D16 -1.34973 0.00152 0.00030 -0.00031 -0.00001 -1.34974 D17 2.80701 0.00003 0.00061 0.00028 0.00088 2.80790 D18 0.81407 0.00001 0.00059 0.00004 0.00063 0.81470 D19 -1.02890 -0.00031 0.00005 0.00113 0.00118 -1.02772 D20 1.06412 -0.00031 0.00005 0.00110 0.00115 1.06527 D21 -3.12963 -0.00030 0.00005 0.00122 0.00126 -3.12837 D22 3.02950 0.00017 0.00001 0.00149 0.00150 3.03099 D23 -1.16067 0.00017 0.00000 0.00146 0.00146 -1.15921 D24 0.92877 0.00018 0.00001 0.00157 0.00158 0.93035 D25 1.00074 0.00014 -0.00001 0.00119 0.00118 1.00192 D26 3.09376 0.00014 -0.00001 0.00116 0.00115 3.09491 D27 -1.09999 0.00014 -0.00001 0.00127 0.00126 -1.09872 D28 3.06974 -0.00060 0.00004 -0.00158 -0.00154 3.06820 D29 -1.12490 -0.00060 0.00005 -0.00154 -0.00150 -1.12640 D30 0.98370 -0.00059 0.00004 -0.00139 -0.00135 0.98234 D31 -1.08536 0.00027 -0.00014 -0.00212 -0.00226 -1.08762 D32 1.00318 0.00028 -0.00013 -0.00208 -0.00221 1.00097 D33 3.11178 0.00028 -0.00014 -0.00193 -0.00207 3.10971 D34 0.91776 0.00030 -0.00011 -0.00198 -0.00210 0.91566 D35 3.00631 0.00030 -0.00011 -0.00194 -0.00205 3.00425 D36 -1.16828 0.00031 -0.00012 -0.00179 -0.00191 -1.17019 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003109 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-3.579114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116478 -0.285849 -0.104324 2 6 0 0.061719 -0.110188 1.407864 3 6 0 1.520752 -0.272951 1.886059 4 6 0 2.598997 0.339338 0.989305 5 1 0 3.584389 0.235853 1.450070 6 1 0 2.640888 -0.148314 0.013932 7 1 0 2.427657 1.406936 0.820313 8 1 0 -1.169589 -0.184234 -0.379315 9 1 0 0.445258 0.457506 -0.671856 10 1 0 0.213586 -1.277447 -0.432719 11 1 0 1.731651 -1.345406 1.988259 12 1 0 1.601221 0.142463 2.895717 13 6 0 -0.864898 -1.044171 2.191879 14 1 0 -1.914536 -0.863760 1.945923 15 1 0 -0.644668 -2.091969 1.963825 16 1 0 -0.746398 -0.908423 3.270422 17 1 0 -0.238120 0.920997 1.640201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532750 0.000000 3 C 2.577268 1.544001 0.000000 4 C 2.993440 2.610564 1.530254 0.000000 5 H 4.047805 3.539877 2.169692 1.092708 0.000000 6 H 2.763325 2.931998 2.185200 1.091290 1.760759 7 H 3.192662 2.871331 2.186392 1.094386 1.762401 8 H 1.093156 2.171546 3.518199 4.043450 5.111108 9 H 1.090970 2.189661 2.869352 2.722501 3.795503 10 H 1.095469 2.184789 2.845071 3.213461 4.146961 11 H 2.986159 2.156686 1.097763 2.142092 2.494527 12 H 3.483416 2.155830 1.094739 2.160723 2.455926 13 C 2.531350 1.531543 2.525794 3.919037 4.688805 14 H 2.787563 2.182421 3.486237 4.768076 5.629671 15 H 2.796121 2.176128 2.829121 4.169210 4.854650 16 H 3.489027 2.181594 2.731348 4.236989 4.835160 17 H 2.124768 1.098739 2.139997 2.968371 3.888077 6 7 8 9 10 6 H 0.000000 7 H 1.764801 0.000000 8 H 3.830883 4.112311 0.000000 9 H 2.378679 2.656669 1.762141 0.000000 10 H 2.714080 3.698393 1.763842 1.766612 0.000000 11 H 2.481473 3.069839 3.920577 3.461432 2.858370 12 H 3.077360 2.566942 4.302320 3.763386 3.875586 13 C 4.223333 4.327821 2.728254 3.488914 2.847115 14 H 4.999634 5.027693 2.534449 3.763925 3.218382 15 H 4.286579 4.794699 3.066806 3.825516 2.672727 16 H 4.759853 4.630178 3.744880 4.339051 3.843307 17 H 3.475178 2.831028 2.483469 2.455084 3.055191 11 12 13 14 15 11 H 0.000000 12 H 1.747640 0.000000 13 C 2.621883 2.825815 0.000000 14 H 3.678105 3.778246 1.093062 0.000000 15 H 2.490953 3.302292 1.094710 1.766744 0.000000 16 H 2.824115 2.599247 1.093492 1.766590 1.765879 17 H 3.022867 2.359155 2.135202 2.467629 3.057447 16 17 16 H 0.000000 17 H 2.502548 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2954656 3.4005171 2.5588893 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2812730626 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.03D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000072 0.000145 0.000205 Rot= 1.000000 -0.000019 -0.000016 0.000037 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831661799 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517252 -0.003312833 0.000412448 2 6 0.000614321 0.005952530 0.000151255 3 6 0.000165096 -0.005605108 -0.002327376 4 6 -0.000270891 0.002958515 0.001761517 5 1 0.000007907 0.000007868 -0.000003335 6 1 0.000004266 0.000001250 0.000005479 7 1 0.000002726 0.000011644 -0.000005659 8 1 0.000002230 -0.000001075 -0.000000768 9 1 0.000000434 -0.000002627 0.000008480 10 1 0.000004547 0.000000136 0.000006059 11 1 -0.000006753 0.000003030 0.000005340 12 1 -0.000000997 -0.000002764 -0.000004739 13 6 -0.000023078 -0.000024413 0.000011364 14 1 0.000005681 0.000005654 -0.000007215 15 1 0.000002514 0.000006379 -0.000002705 16 1 0.000001804 0.000007633 -0.000009024 17 1 0.000007445 -0.000005820 -0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005952530 RMS 0.001372260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002967825 RMS 0.000569627 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 11 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.99D-07 DEPred=-3.58D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.72D-03 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00295 0.00303 0.00359 0.01534 0.03718 Eigenvalues --- 0.04267 0.04688 0.04965 0.05270 0.05350 Eigenvalues --- 0.05448 0.05478 0.05516 0.05542 0.08224 Eigenvalues --- 0.11469 0.12170 0.13937 0.14938 0.15547 Eigenvalues --- 0.15986 0.16044 0.16206 0.16376 0.16536 Eigenvalues --- 0.17556 0.18383 0.22767 0.27172 0.27270 Eigenvalues --- 0.29691 0.31911 0.34174 0.34447 0.34601 Eigenvalues --- 0.34785 0.34832 0.34842 0.34884 0.35030 Eigenvalues --- 0.35193 0.35376 0.35716 0.357451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.62682729D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20599 -0.20599 Iteration 1 RMS(Cart)= 0.00023025 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89648 0.00002 0.00004 0.00003 0.00007 2.89655 R2 2.06576 -0.00000 -0.00001 0.00000 -0.00000 2.06576 R3 2.06163 -0.00001 -0.00001 -0.00001 -0.00002 2.06161 R4 2.07014 -0.00000 -0.00001 -0.00000 -0.00001 2.07013 R5 2.91774 0.00001 0.00008 -0.00004 0.00004 2.91778 R6 2.89420 0.00001 -0.00001 0.00005 0.00004 2.89424 R7 2.07632 -0.00001 -0.00003 -0.00000 -0.00003 2.07629 R8 2.89176 -0.00001 -0.00004 -0.00002 -0.00006 2.89170 R9 2.07447 -0.00000 -0.00002 0.00001 -0.00001 2.07446 R10 2.06876 -0.00001 -0.00001 -0.00002 -0.00002 2.06874 R11 2.06492 0.00000 -0.00001 0.00003 0.00001 2.06493 R12 2.06224 -0.00000 0.00002 -0.00003 -0.00001 2.06223 R13 2.06809 0.00001 0.00001 0.00003 0.00003 2.06812 R14 2.06559 -0.00000 -0.00001 -0.00001 -0.00002 2.06557 R15 2.06870 -0.00001 -0.00001 -0.00001 -0.00002 2.06868 R16 2.06640 -0.00001 -0.00002 0.00000 -0.00002 2.06638 A1 1.92787 0.00000 0.00001 0.00000 0.00001 1.92787 A2 1.95550 -0.00001 -0.00005 -0.00000 -0.00006 1.95544 A3 1.94385 -0.00001 -0.00004 -0.00002 -0.00006 1.94379 A4 1.87741 0.00000 0.00000 0.00002 0.00003 1.87744 A5 1.87443 0.00000 0.00005 -0.00000 0.00005 1.87448 A6 1.88145 0.00001 0.00004 0.00000 0.00004 1.88149 A7 1.98596 0.00038 -0.00006 0.00001 -0.00005 1.98591 A8 1.94423 -0.00131 0.00000 0.00001 0.00001 1.94424 A9 1.85923 0.00098 0.00000 0.00001 0.00001 1.85924 A10 1.92719 0.00007 0.00001 0.00008 0.00009 1.92728 A11 1.86640 -0.00000 0.00005 -0.00012 -0.00007 1.86633 A12 1.87442 -0.00003 -0.00000 0.00002 0.00001 1.87444 A13 2.02881 -0.00002 -0.00016 0.00000 -0.00015 2.02866 A14 1.88953 -0.00003 0.00001 -0.00001 0.00000 1.88953 A15 1.89136 0.00005 0.00009 -0.00007 0.00003 1.89139 A16 1.88608 0.00120 -0.00006 0.00017 0.00010 1.88618 A17 1.91436 -0.00118 0.00013 -0.00009 0.00003 1.91440 A18 1.84495 -0.00001 0.00000 -0.00000 -0.00000 1.84495 A19 1.92881 0.00002 0.00001 0.00013 0.00014 1.92895 A20 1.95198 -0.00000 0.00007 -0.00008 -0.00001 1.95197 A21 1.95035 0.00001 -0.00003 0.00006 0.00003 1.95038 A22 1.87543 -0.00001 -0.00003 -0.00003 -0.00006 1.87537 A23 1.87411 -0.00001 -0.00002 -0.00005 -0.00006 1.87405 A24 1.87960 -0.00000 0.00001 -0.00005 -0.00004 1.87955 A25 1.94458 -0.00001 -0.00006 -0.00003 -0.00009 1.94449 A26 1.93407 -0.00000 -0.00005 0.00004 -0.00001 1.93406 A27 1.94297 -0.00001 -0.00006 -0.00002 -0.00008 1.94289 A28 1.87999 0.00001 0.00005 0.00001 0.00007 1.88005 A29 1.88127 0.00001 0.00005 -0.00000 0.00005 1.88132 A30 1.87811 0.00001 0.00008 0.00000 0.00008 1.87819 D1 3.11739 -0.00051 -0.00015 0.00000 -0.00015 3.11724 D2 0.92515 0.00018 -0.00012 -0.00012 -0.00024 0.92491 D3 -1.11377 0.00034 -0.00012 -0.00014 -0.00026 -1.11403 D4 -1.07301 -0.00051 -0.00018 0.00003 -0.00015 -1.07316 D5 3.01792 0.00018 -0.00015 -0.00009 -0.00024 3.01769 D6 0.97901 0.00034 -0.00015 -0.00011 -0.00026 0.97875 D7 1.03599 -0.00051 -0.00020 0.00002 -0.00018 1.03581 D8 -1.15625 0.00018 -0.00017 -0.00010 -0.00027 -1.15652 D9 3.08802 0.00033 -0.00017 -0.00013 -0.00029 3.08772 D10 0.69813 0.00297 -0.00000 0.00000 0.00000 0.69813 D11 -1.42741 0.00142 0.00018 -0.00021 -0.00003 -1.42744 D12 2.86258 0.00143 0.00013 -0.00018 -0.00004 2.86253 D13 2.89938 0.00156 -0.00003 0.00008 0.00005 2.89943 D14 0.77384 0.00001 0.00015 -0.00014 0.00002 0.77386 D15 -1.21936 0.00001 0.00010 -0.00010 0.00000 -1.21935 D16 -1.34974 0.00155 -0.00000 0.00007 0.00007 -1.34967 D17 2.80790 0.00000 0.00018 -0.00015 0.00004 2.80793 D18 0.81470 0.00001 0.00013 -0.00011 0.00002 0.81472 D19 -1.02772 -0.00030 0.00024 -0.00010 0.00015 -1.02757 D20 1.06527 -0.00030 0.00024 -0.00008 0.00016 1.06543 D21 -3.12837 -0.00030 0.00026 -0.00006 0.00020 -3.12817 D22 3.03099 0.00016 0.00031 -0.00017 0.00013 3.03113 D23 -1.15921 0.00016 0.00030 -0.00015 0.00015 -1.15906 D24 0.93035 0.00016 0.00032 -0.00014 0.00019 0.93053 D25 1.00192 0.00014 0.00024 -0.00008 0.00017 1.00209 D26 3.09491 0.00014 0.00024 -0.00005 0.00018 3.09510 D27 -1.09872 0.00015 0.00026 -0.00004 0.00022 -1.09850 D28 3.06820 -0.00060 -0.00032 -0.00018 -0.00050 3.06770 D29 -1.12640 -0.00060 -0.00031 -0.00018 -0.00049 -1.12688 D30 0.98234 -0.00060 -0.00028 -0.00025 -0.00053 0.98182 D31 -1.08762 0.00029 -0.00047 -0.00005 -0.00052 -1.08814 D32 1.00097 0.00029 -0.00046 -0.00005 -0.00051 1.00046 D33 3.10971 0.00029 -0.00043 -0.00012 -0.00055 3.10916 D34 0.91566 0.00031 -0.00043 -0.00001 -0.00045 0.91522 D35 3.00425 0.00031 -0.00042 -0.00001 -0.00044 3.00382 D36 -1.17019 0.00031 -0.00039 -0.00008 -0.00048 -1.17067 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000906 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.526223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.091 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.544 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5315 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0913 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0944 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.4586 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0416 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3746 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5678 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3971 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7991 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.787 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.3962 -DE/DX = -0.0013 ! ! A9 A(1,2,17) 106.5262 -DE/DX = 0.001 ! ! A10 A(3,2,13) 110.4198 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.937 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.3965 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2422 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.2621 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3668 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 108.0644 -DE/DX = 0.0012 ! ! A17 A(4,3,12) 109.6849 -DE/DX = -0.0012 ! ! A18 A(11,3,12) 105.7078 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5128 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8402 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7466 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4544 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3788 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6929 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4165 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8142 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3241 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7152 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.789 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6077 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.6134 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) 53.0069 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -63.8143 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -61.4792 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 172.9143 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 56.0931 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 59.3581 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) -66.2484 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 176.9304 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 40.0 -DE/DX = 0.003 ! ! D11 D(1,2,3,11) -81.7847 -DE/DX = 0.0014 ! ! D12 D(1,2,3,12) 164.0135 -DE/DX = 0.0014 ! ! D13 D(13,2,3,4) 166.1225 -DE/DX = 0.0016 ! ! D14 D(13,2,3,11) 44.3378 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -69.864 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -77.3345 -DE/DX = 0.0015 ! ! D17 D(17,2,3,11) 160.8808 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 46.679 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.884 -DE/DX = -0.0003 ! ! D20 D(1,2,13,15) 61.0354 -DE/DX = -0.0003 ! ! D21 D(1,2,13,16) -179.2422 -DE/DX = -0.0003 ! ! D22 D(3,2,13,14) 173.6631 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -66.4176 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 53.3049 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.4061 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.3254 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -62.9521 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 175.7947 -DE/DX = -0.0006 ! ! D29 D(2,3,4,6) -64.5377 -DE/DX = -0.0006 ! ! D30 D(2,3,4,7) 56.2842 -DE/DX = -0.0006 ! ! D31 D(11,3,4,5) -62.3161 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 57.3514 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) 178.1734 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 52.4635 -DE/DX = 0.0003 ! ! D35 D(12,3,4,6) 172.131 -DE/DX = 0.0003 ! ! D36 D(12,3,4,7) -67.047 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00966542 RMS(Int)= 0.00630523 Iteration 2 RMS(Cart)= 0.00005492 RMS(Int)= 0.00630514 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630514 Iteration 1 RMS(Cart)= 0.00645603 RMS(Int)= 0.00421670 Iteration 2 RMS(Cart)= 0.00431403 RMS(Int)= 0.00466027 Iteration 3 RMS(Cart)= 0.00288319 RMS(Int)= 0.00536166 Iteration 4 RMS(Cart)= 0.00192717 RMS(Int)= 0.00595095 Iteration 5 RMS(Cart)= 0.00128828 RMS(Int)= 0.00638362 Iteration 6 RMS(Cart)= 0.00086126 RMS(Int)= 0.00668671 Iteration 7 RMS(Cart)= 0.00057580 RMS(Int)= 0.00689469 Iteration 8 RMS(Cart)= 0.00038497 RMS(Int)= 0.00703591 Iteration 9 RMS(Cart)= 0.00025739 RMS(Int)= 0.00713124 Iteration 10 RMS(Cart)= 0.00017210 RMS(Int)= 0.00719536 Iteration 11 RMS(Cart)= 0.00011507 RMS(Int)= 0.00723841 Iteration 12 RMS(Cart)= 0.00007694 RMS(Int)= 0.00726726 Iteration 13 RMS(Cart)= 0.00005144 RMS(Int)= 0.00728659 Iteration 14 RMS(Cart)= 0.00003439 RMS(Int)= 0.00729953 Iteration 15 RMS(Cart)= 0.00002300 RMS(Int)= 0.00730818 Iteration 16 RMS(Cart)= 0.00001538 RMS(Int)= 0.00731397 Iteration 17 RMS(Cart)= 0.00001028 RMS(Int)= 0.00731785 Iteration 18 RMS(Cart)= 0.00000687 RMS(Int)= 0.00732044 Iteration 19 RMS(Cart)= 0.00000460 RMS(Int)= 0.00732217 Iteration 20 RMS(Cart)= 0.00000307 RMS(Int)= 0.00732333 Iteration 21 RMS(Cart)= 0.00000205 RMS(Int)= 0.00732410 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00732462 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00732496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134243 -0.310291 -0.103119 2 6 0 0.071907 -0.103949 1.401714 3 6 0 1.530295 -0.288391 1.874081 4 6 0 2.610010 0.358781 1.003946 5 1 0 3.593118 0.248127 1.467939 6 1 0 2.661858 -0.098313 0.014303 7 1 0 2.432123 1.429911 0.866649 8 1 0 -1.190657 -0.201920 -0.362456 9 1 0 0.426435 0.413714 -0.696193 10 1 0 0.178485 -1.312752 -0.415169 11 1 0 1.727039 -1.364297 1.967965 12 1 0 1.620253 0.118760 2.886296 13 6 0 -0.865486 -1.030634 2.181621 14 1 0 -1.912935 -0.836886 1.936480 15 1 0 -0.657414 -2.079881 1.948876 16 1 0 -0.745376 -0.900993 3.260726 17 1 0 -0.213982 0.929394 1.641895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532840 0.000000 3 C 2.584664 1.544035 0.000000 4 C 3.033838 2.610422 1.530278 0.000000 5 H 4.083291 3.539387 2.169801 1.092719 0.000000 6 H 2.806582 2.938160 2.185255 1.091337 1.760773 7 H 3.248844 2.865246 2.186498 1.094447 1.762406 8 H 1.093165 2.171626 3.523231 4.077562 5.141730 9 H 1.090999 2.189721 2.884054 2.767940 3.839110 10 H 1.095491 2.184864 2.849100 3.274175 4.200256 11 H 2.977363 2.156056 1.097768 2.162861 2.516383 12 H 3.492699 2.156608 1.094734 2.140203 2.433242 13 C 2.504725 1.531570 2.526910 3.923833 4.692943 14 H 2.756994 2.182377 3.487202 4.770353 5.631465 15 H 2.759681 2.176144 2.828622 4.185215 4.870107 16 H 3.469563 2.181550 2.734364 4.235411 4.832917 17 H 2.142021 1.098734 2.139957 2.950849 3.871484 6 7 8 9 10 6 H 0.000000 7 H 1.764863 0.000000 8 H 3.872280 4.159099 0.000000 9 H 2.400853 2.738232 1.762206 0.000000 10 H 2.797579 3.774141 1.763881 1.766675 0.000000 11 H 2.508664 3.085067 3.910874 3.456969 2.842535 12 H 3.062745 2.541107 4.307950 3.787668 3.876544 13 C 4.243659 4.319451 2.695334 3.469439 2.812967 14 H 5.016870 5.016217 2.491982 3.737328 3.182883 15 H 4.322818 4.799489 3.025449 3.793301 2.622198 16 H 4.774181 4.610989 3.716776 4.331143 3.812515 17 H 3.460591 2.802390 2.500237 2.478449 3.068022 11 12 13 14 15 11 H 0.000000 12 H 1.747624 0.000000 13 C 2.622626 2.827821 0.000000 14 H 3.678120 3.781379 1.093061 0.000000 15 H 2.489587 3.301597 1.094707 1.766783 0.000000 16 H 2.828201 2.603131 1.093482 1.766616 1.765918 17 H 3.022400 2.360102 2.134824 2.468394 3.057222 16 17 16 H 0.000000 17 H 2.500663 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3437723 3.3735730 2.5524153 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1928298157 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.05D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004131 -0.005148 -0.004635 Rot= 0.999999 0.000887 0.000355 -0.000322 Ang= 0.12 deg. 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. SCF Done: E(RB3LYP) = -197.831953741 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001747760 0.000027124 -0.000289209 2 6 -0.001176927 0.001962731 0.000554229 3 6 -0.000518699 -0.002083277 -0.000803109 4 6 -0.000337517 0.000160155 -0.000101618 5 1 0.000001641 -0.000037688 -0.000076238 6 1 0.000232093 0.000168058 -0.000410900 7 1 -0.000423789 -0.000240934 0.000251026 8 1 0.000168484 0.000103589 0.000069081 9 1 0.000159843 0.000025374 -0.000597704 10 1 0.000145384 0.000136761 0.000446997 11 1 0.001569674 0.000604501 -0.001385329 12 1 -0.001725463 -0.001060348 0.000998299 13 6 0.000361485 0.000356572 0.002888353 14 1 0.000124772 0.000053582 -0.000018335 15 1 0.000048582 0.000095834 -0.000029445 16 1 -0.000268946 -0.000254735 0.000277748 17 1 -0.000108377 -0.000017300 -0.001773844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888353 RMS 0.000853649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040336 RMS 0.000790153 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 12 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.00303 0.00359 0.01527 0.03765 Eigenvalues --- 0.04248 0.04617 0.05012 0.05267 0.05352 Eigenvalues --- 0.05447 0.05477 0.05516 0.05543 0.08220 Eigenvalues --- 0.11492 0.12188 0.13933 0.14929 0.15550 Eigenvalues --- 0.15987 0.16041 0.16209 0.16369 0.16499 Eigenvalues --- 0.17579 0.18243 0.22813 0.27186 0.27273 Eigenvalues --- 0.29703 0.31908 0.34174 0.34448 0.34600 Eigenvalues --- 0.34785 0.34832 0.34842 0.34884 0.35032 Eigenvalues --- 0.35193 0.35380 0.35708 0.357451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.63349694D-04 EMin= 2.94764945D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02258717 RMS(Int)= 0.00026709 Iteration 2 RMS(Cart)= 0.00031288 RMS(Int)= 0.00006595 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006595 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89665 0.00002 0.00000 0.00026 0.00026 2.89691 R2 2.06578 -0.00017 0.00000 -0.00007 -0.00007 2.06571 R3 2.06169 0.00042 0.00000 -0.00008 -0.00008 2.06161 R4 2.07018 -0.00021 0.00000 -0.00006 -0.00006 2.07012 R5 2.91780 -0.00131 0.00000 -0.00373 -0.00373 2.91407 R6 2.89425 0.00127 0.00000 0.00075 0.00075 2.89500 R7 2.07631 -0.00038 0.00000 0.00001 0.00001 2.07632 R8 2.89181 -0.00016 0.00000 -0.00047 -0.00047 2.89134 R9 2.07448 -0.00043 0.00000 0.00004 0.00004 2.07453 R10 2.06875 0.00039 0.00000 0.00023 0.00023 2.06898 R11 2.06494 -0.00003 0.00000 0.00010 0.00010 2.06504 R12 2.06233 0.00032 0.00000 -0.00013 -0.00013 2.06220 R13 2.06820 -0.00020 0.00000 0.00020 0.00020 2.06841 R14 2.06559 -0.00011 0.00000 -0.00013 -0.00013 2.06546 R15 2.06870 -0.00008 0.00000 -0.00010 -0.00010 2.06860 R16 2.06638 0.00022 0.00000 -0.00010 -0.00010 2.06628 A1 1.92786 -0.00005 0.00000 0.00147 0.00147 1.92932 A2 1.95544 0.00075 0.00000 0.00025 0.00024 1.95568 A3 1.94382 -0.00075 0.00000 -0.00231 -0.00231 1.94151 A4 1.87746 -0.00022 0.00000 -0.00010 -0.00010 1.87736 A5 1.87445 0.00033 0.00000 0.00067 0.00067 1.87513 A6 1.88148 -0.00006 0.00000 0.00009 0.00009 1.88157 A7 1.99466 -0.00228 0.00000 -0.01231 -0.01249 1.98217 A8 1.91363 0.00304 0.00000 0.02851 0.02859 1.94221 A9 1.88201 -0.00042 0.00000 -0.01819 -0.01831 1.86369 A10 1.92840 -0.00108 0.00000 -0.00078 -0.00074 1.92767 A11 1.86631 0.00143 0.00000 0.00036 0.00017 1.86648 A12 1.87389 -0.00067 0.00000 0.00173 0.00186 1.87575 A13 2.02857 -0.00147 0.00000 -0.00375 -0.00387 2.02471 A14 1.88864 0.00167 0.00000 0.00229 0.00210 1.89074 A15 1.89237 -0.00089 0.00000 -0.00248 -0.00257 1.88980 A16 1.91417 -0.00063 0.00000 -0.02167 -0.02167 1.89250 A17 1.88650 0.00158 0.00000 0.02534 0.02540 1.91190 A18 1.84492 -0.00018 0.00000 0.00087 0.00102 1.84595 A19 1.92892 0.00012 0.00000 0.00230 0.00230 1.93122 A20 1.95198 0.00067 0.00000 0.00031 0.00030 1.95228 A21 1.95040 -0.00087 0.00000 -0.00168 -0.00168 1.94872 A22 1.87538 -0.00024 0.00000 -0.00068 -0.00068 1.87470 A23 1.87403 0.00030 0.00000 0.00009 0.00009 1.87412 A24 1.87956 0.00003 0.00000 -0.00037 -0.00037 1.87919 A25 1.94449 -0.00021 0.00000 -0.00075 -0.00075 1.94374 A26 1.93407 -0.00020 0.00000 0.00040 0.00040 1.93446 A27 1.94289 0.00065 0.00000 0.00004 0.00004 1.94293 A28 1.88005 0.00011 0.00000 -0.00017 -0.00017 1.87988 A29 1.88133 -0.00019 0.00000 0.00020 0.00020 1.88153 A30 1.87819 -0.00018 0.00000 0.00029 0.00029 1.87848 D1 3.10493 -0.00034 0.00000 0.00583 0.00574 3.11067 D2 0.92909 0.00037 0.00000 -0.00663 -0.00667 0.92242 D3 -1.10592 -0.00024 0.00000 -0.01385 -0.01372 -1.11964 D4 -1.08546 -0.00015 0.00000 0.00686 0.00677 -1.07869 D5 3.02189 0.00056 0.00000 -0.00559 -0.00563 3.01625 D6 0.98687 -0.00005 0.00000 -0.01282 -0.01269 0.97419 D7 1.02353 -0.00023 0.00000 0.00552 0.00543 1.02896 D8 -1.15231 0.00047 0.00000 -0.00694 -0.00698 -1.15929 D9 3.09586 -0.00013 0.00000 -0.01416 -0.01403 3.08183 D10 0.76794 -0.00020 0.00000 0.00000 0.00001 0.76795 D11 -1.39385 0.00035 0.00000 0.02970 0.02972 -1.36413 D12 2.89610 0.00015 0.00000 0.02877 0.02877 2.92487 D13 2.93591 0.00127 0.00000 0.02807 0.02803 2.96393 D14 0.77411 0.00181 0.00000 0.05777 0.05775 0.83186 D15 -1.21912 0.00162 0.00000 0.05684 0.05679 -1.16233 D16 -1.31326 0.00072 0.00000 0.02992 0.02995 -1.28331 D17 2.80813 0.00127 0.00000 0.05962 0.05966 2.86779 D18 0.81490 0.00107 0.00000 0.05869 0.05871 0.87361 D19 -1.03464 -0.00068 0.00000 0.00617 0.00618 -1.02846 D20 1.05836 -0.00081 0.00000 0.00573 0.00574 1.06410 D21 -3.13524 -0.00074 0.00000 0.00639 0.00640 -3.12883 D22 3.03479 0.00081 0.00000 0.00170 0.00163 3.03642 D23 -1.15540 0.00068 0.00000 0.00126 0.00119 -1.15421 D24 0.93419 0.00075 0.00000 0.00192 0.00185 0.93604 D25 1.00548 0.00006 0.00000 0.00070 0.00076 1.00624 D26 3.09848 -0.00007 0.00000 0.00026 0.00032 3.09881 D27 -1.09512 -0.00000 0.00000 0.00092 0.00099 -1.09413 D28 3.05356 -0.00062 0.00000 0.00351 0.00348 3.05704 D29 -1.14103 -0.00039 0.00000 0.00440 0.00438 -1.13665 D30 0.96770 -0.00050 0.00000 0.00296 0.00293 0.97063 D31 -1.08108 0.00001 0.00000 -0.01402 -0.01392 -1.09500 D32 1.00752 0.00024 0.00000 -0.01313 -0.01303 0.99449 D33 3.11625 0.00013 0.00000 -0.01457 -0.01447 3.10178 D34 0.92230 0.00033 0.00000 -0.01056 -0.01063 0.91166 D35 3.01090 0.00055 0.00000 -0.00966 -0.00974 3.00116 D36 -1.16356 0.00045 0.00000 -0.01111 -0.01118 -1.17474 Item Value Threshold Converged? Maximum Force 0.002954 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.083634 0.001800 NO RMS Displacement 0.022624 0.001200 NO Predicted change in Energy=-2.875233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118314 -0.311315 -0.108561 2 6 0 0.068462 -0.114504 1.400214 3 6 0 1.525744 -0.297310 1.870174 4 6 0 2.598452 0.364076 1.002501 5 1 0 3.585304 0.253414 1.458607 6 1 0 2.647012 -0.080630 0.007136 7 1 0 2.413737 1.435828 0.878894 8 1 0 -1.170932 -0.201763 -0.382271 9 1 0 0.450448 0.415763 -0.689985 10 1 0 0.199555 -1.312131 -0.420595 11 1 0 1.738400 -1.372896 1.925294 12 1 0 1.604606 0.074503 2.896939 13 6 0 -0.869832 -1.023900 2.199919 14 1 0 -1.917081 -0.830666 1.953825 15 1 0 -0.666475 -2.077968 1.985775 16 1 0 -0.746277 -0.874797 3.276063 17 1 0 -0.211376 0.924678 1.621626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532978 0.000000 3 C 2.572647 1.542061 0.000000 4 C 3.011882 2.605392 1.530031 0.000000 5 H 4.061000 3.536517 2.171284 1.092774 0.000000 6 H 2.777342 2.930996 2.185202 1.091271 1.760326 7 H 3.230922 2.859304 2.185163 1.094555 1.762595 8 H 1.093126 2.172778 3.514925 4.055370 5.120332 9 H 1.090957 2.189983 2.866906 2.735161 3.803962 10 H 1.095462 2.183309 2.834830 3.254163 4.176796 11 H 2.951424 2.155911 1.097792 2.146698 2.504743 12 H 3.485733 2.153055 1.094856 2.158814 2.454378 13 C 2.530145 1.531968 2.524965 3.922918 4.693540 14 H 2.785449 2.182144 3.484897 4.766809 5.629983 15 H 2.794242 2.176742 2.826646 4.194063 4.877589 16 H 3.488198 2.181892 2.733513 4.229788 4.831004 17 H 2.128353 1.098741 2.138368 2.931336 3.859009 6 7 8 9 10 6 H 0.000000 7 H 1.764660 0.000000 8 H 3.839663 4.137885 0.000000 9 H 2.357388 2.712272 1.762073 0.000000 10 H 2.773012 3.760658 1.764262 1.766673 0.000000 11 H 2.484926 3.072453 3.893664 3.420205 2.806230 12 H 3.075977 2.565230 4.305015 3.783459 3.860434 13 C 4.250441 4.310127 2.726587 3.488168 2.844953 14 H 5.018276 5.004843 2.531719 3.761450 3.217115 15 H 4.345523 4.802047 3.063048 3.824383 2.669669 16 H 4.778179 4.590326 3.743890 4.339036 3.840721 17 H 3.433308 2.775634 2.491028 2.457753 3.056606 11 12 13 14 15 11 H 0.000000 12 H 1.748416 0.000000 13 C 2.645769 2.795562 0.000000 14 H 3.695588 3.756471 1.092992 0.000000 15 H 2.506832 3.259012 1.094656 1.766579 0.000000 16 H 2.871637 2.563505 1.093427 1.766647 1.766022 17 H 3.028645 2.376344 2.136573 2.470023 3.058693 16 17 16 H 0.000000 17 H 2.502277 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3087731 3.3913291 2.5565219 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2743159588 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.06D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001605 -0.005409 0.000464 Rot= 1.000000 0.000662 0.000073 -0.000149 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832242229 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470467 -0.002818778 0.000561013 2 6 0.000463165 0.005019640 0.000051215 3 6 0.000076520 -0.004606380 -0.001934323 4 6 -0.000116674 0.002435604 0.001485329 5 1 -0.000080220 -0.000041842 0.000040538 6 1 0.000025504 -0.000015926 -0.000073670 7 1 -0.000049075 -0.000080271 0.000048995 8 1 0.000006395 0.000006365 -0.000009909 9 1 0.000015483 0.000022523 -0.000033362 10 1 0.000001646 -0.000004049 -0.000017776 11 1 0.000135344 0.000055803 -0.000084756 12 1 0.000014016 -0.000045999 0.000072134 13 6 0.000114063 0.000128715 -0.000044036 14 1 -0.000029048 -0.000031283 -0.000001043 15 1 0.000008286 -0.000016454 -0.000005637 16 1 -0.000019771 -0.000011017 0.000011019 17 1 -0.000095168 0.000003350 -0.000065730 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019640 RMS 0.001147267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002463891 RMS 0.000475079 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 12 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-04 DEPred=-2.88D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.0735D+00 4.3775D-01 Trust test= 1.00D+00 RLast= 1.46D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00304 0.00359 0.01547 0.03739 Eigenvalues --- 0.04263 0.04689 0.04959 0.05277 0.05355 Eigenvalues --- 0.05445 0.05476 0.05509 0.05541 0.08206 Eigenvalues --- 0.11363 0.12173 0.13960 0.14878 0.15515 Eigenvalues --- 0.15985 0.16045 0.16167 0.16384 0.16511 Eigenvalues --- 0.17449 0.18368 0.22780 0.27251 0.27312 Eigenvalues --- 0.29723 0.31916 0.34173 0.34447 0.34602 Eigenvalues --- 0.34785 0.34832 0.34842 0.34884 0.35031 Eigenvalues --- 0.35193 0.35377 0.35680 0.357391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35749230D-06 EMin= 2.94654871D-03 Quartic linear search produced a step of 0.02351. Iteration 1 RMS(Cart)= 0.00102068 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89691 -0.00008 0.00001 -0.00028 -0.00027 2.89664 R2 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R3 2.06161 0.00004 -0.00000 0.00012 0.00012 2.06172 R4 2.07012 0.00001 -0.00000 0.00005 0.00005 2.07017 R5 2.91407 0.00014 -0.00009 0.00055 0.00046 2.91453 R6 2.89500 -0.00011 0.00002 -0.00045 -0.00043 2.89457 R7 2.07632 0.00001 0.00000 0.00007 0.00007 2.07639 R8 2.89134 -0.00001 -0.00001 0.00011 0.00009 2.89143 R9 2.07453 -0.00003 0.00000 -0.00005 -0.00005 2.07447 R10 2.06898 0.00005 0.00001 0.00010 0.00011 2.06909 R11 2.06504 -0.00005 0.00000 -0.00014 -0.00014 2.06490 R12 2.06220 0.00008 -0.00000 0.00017 0.00017 2.06237 R13 2.06841 -0.00008 0.00000 -0.00018 -0.00018 2.06823 R14 2.06546 0.00002 -0.00000 0.00009 0.00008 2.06554 R15 2.06860 0.00002 -0.00000 0.00005 0.00005 2.06865 R16 2.06628 0.00001 -0.00000 0.00004 0.00004 2.06631 A1 1.92932 0.00000 0.00003 -0.00004 -0.00000 1.92932 A2 1.95568 0.00001 0.00001 0.00003 0.00004 1.95572 A3 1.94151 0.00002 -0.00005 0.00034 0.00028 1.94179 A4 1.87736 -0.00001 -0.00000 -0.00015 -0.00015 1.87721 A5 1.87513 -0.00001 0.00002 -0.00010 -0.00008 1.87504 A6 1.88157 -0.00002 0.00000 -0.00011 -0.00010 1.88146 A7 1.98217 0.00029 -0.00029 -0.00014 -0.00044 1.98173 A8 1.94221 -0.00106 0.00067 -0.00055 0.00012 1.94233 A9 1.86369 0.00079 -0.00043 0.00006 -0.00037 1.86332 A10 1.92767 -0.00001 -0.00002 -0.00033 -0.00034 1.92732 A11 1.86648 0.00008 0.00000 0.00105 0.00105 1.86753 A12 1.87575 -0.00004 0.00004 0.00001 0.00005 1.87581 A13 2.02471 -0.00004 -0.00009 0.00004 -0.00006 2.02465 A14 1.89074 0.00007 0.00005 0.00026 0.00030 1.89104 A15 1.88980 0.00006 -0.00006 0.00077 0.00071 1.89050 A16 1.89250 0.00089 -0.00051 -0.00122 -0.00173 1.89077 A17 1.91190 -0.00095 0.00060 0.00015 0.00075 1.91265 A18 1.84595 -0.00001 0.00002 0.00001 0.00003 1.84598 A19 1.93122 -0.00011 0.00005 -0.00085 -0.00079 1.93043 A20 1.95228 0.00008 0.00001 0.00042 0.00043 1.95271 A21 1.94872 -0.00009 -0.00004 -0.00035 -0.00039 1.94833 A22 1.87470 0.00002 -0.00002 0.00023 0.00022 1.87492 A23 1.87412 0.00009 0.00000 0.00034 0.00034 1.87446 A24 1.87919 0.00002 -0.00001 0.00025 0.00024 1.87943 A25 1.94374 0.00004 -0.00002 0.00042 0.00040 1.94414 A26 1.93446 -0.00002 0.00001 -0.00021 -0.00020 1.93426 A27 1.94293 0.00003 0.00000 0.00024 0.00025 1.94318 A28 1.87988 -0.00002 -0.00000 -0.00024 -0.00024 1.87965 A29 1.88153 -0.00003 0.00000 -0.00009 -0.00008 1.88145 A30 1.87848 -0.00001 0.00001 -0.00016 -0.00015 1.87832 D1 3.11067 -0.00047 0.00013 0.00012 0.00025 3.11091 D2 0.92242 0.00017 -0.00016 0.00112 0.00096 0.92338 D3 -1.11964 0.00031 -0.00032 0.00137 0.00105 -1.11859 D4 -1.07869 -0.00048 0.00016 -0.00008 0.00008 -1.07861 D5 3.01625 0.00016 -0.00013 0.00092 0.00079 3.01704 D6 0.97419 0.00031 -0.00030 0.00117 0.00088 0.97507 D7 1.02896 -0.00047 0.00013 0.00004 0.00017 1.02913 D8 -1.15929 0.00017 -0.00016 0.00104 0.00088 -1.15841 D9 3.08183 0.00031 -0.00033 0.00129 0.00097 3.08280 D10 0.76795 0.00246 0.00000 0.00000 -0.00000 0.76795 D11 -1.36413 0.00127 0.00070 0.00138 0.00208 -1.36205 D12 2.92487 0.00122 0.00068 0.00084 0.00152 2.92639 D13 2.96393 0.00127 0.00066 -0.00111 -0.00045 2.96348 D14 0.83186 0.00007 0.00136 0.00026 0.00162 0.83348 D15 -1.16233 0.00002 0.00133 -0.00027 0.00107 -1.16126 D16 -1.28331 0.00127 0.00070 -0.00068 0.00003 -1.28329 D17 2.86779 0.00007 0.00140 0.00070 0.00210 2.86990 D18 0.87361 0.00002 0.00138 0.00017 0.00155 0.87515 D19 -1.02846 -0.00025 0.00015 0.00140 0.00155 -1.02691 D20 1.06410 -0.00026 0.00013 0.00124 0.00138 1.06548 D21 -3.12883 -0.00026 0.00015 0.00106 0.00121 -3.12762 D22 3.03642 0.00018 0.00004 0.00226 0.00230 3.03871 D23 -1.15421 0.00017 0.00003 0.00210 0.00213 -1.15208 D24 0.93604 0.00016 0.00004 0.00192 0.00196 0.93800 D25 1.00624 0.00011 0.00002 0.00118 0.00120 1.00744 D26 3.09881 0.00010 0.00001 0.00102 0.00103 3.09983 D27 -1.09413 0.00009 0.00002 0.00084 0.00086 -1.09327 D28 3.05704 -0.00051 0.00008 0.00059 0.00067 3.05771 D29 -1.13665 -0.00050 0.00010 0.00059 0.00069 -1.13596 D30 0.97063 -0.00048 0.00007 0.00096 0.00103 0.97166 D31 -1.09500 0.00026 -0.00033 -0.00001 -0.00033 -1.09534 D32 0.99449 0.00027 -0.00031 -0.00001 -0.00031 0.99418 D33 3.10178 0.00028 -0.00034 0.00037 0.00003 3.10180 D34 0.91166 0.00022 -0.00025 -0.00059 -0.00084 0.91082 D35 3.00116 0.00023 -0.00023 -0.00059 -0.00082 3.00034 D36 -1.17474 0.00025 -0.00026 -0.00022 -0.00048 -1.17522 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003453 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-8.265675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118215 -0.311215 -0.108288 2 6 0 0.068077 -0.114020 1.400351 3 6 0 1.525593 -0.297077 1.870282 4 6 0 2.598335 0.363942 1.002281 5 1 0 3.584898 0.252178 1.458561 6 1 0 2.646545 -0.080265 0.006578 7 1 0 2.414042 1.435773 0.879574 8 1 0 -1.170691 -0.201329 -0.382412 9 1 0 0.450931 0.415582 -0.689802 10 1 0 0.199374 -1.312184 -0.420202 11 1 0 1.738989 -1.372576 1.923650 12 1 0 1.605034 0.073333 2.897570 13 6 0 -0.869706 -1.023563 2.200054 14 1 0 -1.917116 -0.832347 1.952876 15 1 0 -0.664648 -2.077580 1.987151 16 1 0 -0.747450 -0.873394 3.276217 17 1 0 -0.212560 0.925122 1.621116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532834 0.000000 3 C 2.572361 1.542303 0.000000 4 C 3.011451 2.605593 1.530081 0.000000 5 H 4.060231 3.536315 2.170699 1.092699 0.000000 6 H 2.776766 2.931253 2.185620 1.091361 1.760477 7 H 3.231124 2.859479 2.184860 1.094460 1.762676 8 H 1.093127 2.172651 3.514790 4.054930 5.119617 9 H 1.091018 2.189931 2.866499 2.734439 3.803146 10 H 1.095488 2.183403 2.834716 3.253900 4.175973 11 H 2.950333 2.156329 1.097764 2.145435 2.502702 12 H 3.486064 2.153835 1.094913 2.159449 2.454097 13 C 2.529944 1.531740 2.524676 3.922644 4.692635 14 H 2.784963 2.182262 3.485051 4.766973 5.629628 15 H 2.794548 2.176416 2.825067 4.192619 4.875020 16 H 3.488101 2.181881 2.734139 4.230373 4.831151 17 H 2.127972 1.098776 2.139399 2.932406 3.860047 6 7 8 9 10 6 H 0.000000 7 H 1.764809 0.000000 8 H 3.838915 4.137998 0.000000 9 H 2.356169 2.712478 1.762023 0.000000 10 H 2.772799 3.761043 1.764230 1.766676 0.000000 11 H 2.483726 3.071257 3.893068 3.418587 2.804942 12 H 3.076714 2.565744 4.305621 3.783957 3.860459 13 C 4.250314 4.309873 2.726864 3.488049 2.844639 14 H 5.018039 5.005525 2.531581 3.761478 3.215785 15 H 4.344645 4.800907 3.064511 3.824455 2.669777 16 H 4.778995 4.590336 3.743844 4.338995 3.840901 17 H 3.433951 2.776632 2.490187 2.457680 3.056502 11 12 13 14 15 11 H 0.000000 12 H 1.748462 0.000000 13 C 2.646413 2.795362 0.000000 14 H 3.695918 3.757426 1.093036 0.000000 15 H 2.505700 3.256800 1.094682 1.766482 0.000000 16 H 2.874195 2.563951 1.093446 1.766646 1.765959 17 H 3.029767 2.378766 2.136441 2.470683 3.058527 16 17 16 H 0.000000 17 H 2.502024 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3091268 3.3916930 2.5568662 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2789588767 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.06D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000132 0.000162 0.000101 Rot= 1.000000 0.000023 -0.000012 0.000018 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.832243074 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486743 -0.002811584 0.000439109 2 6 0.000606087 0.004989133 0.000091805 3 6 0.000065103 -0.004647566 -0.002111587 4 6 -0.000174041 0.002500583 0.001584484 5 1 -0.000007804 -0.000007708 0.000009445 6 1 -0.000002376 -0.000006088 0.000008182 7 1 -0.000002026 -0.000012256 0.000005506 8 1 -0.000000631 0.000002055 -0.000007992 9 1 -0.000003450 0.000001348 -0.000006936 10 1 0.000003923 0.000005616 0.000004263 11 1 -0.000009502 0.000002586 -0.000002047 12 1 0.000010056 -0.000000034 -0.000003992 13 6 0.000008823 0.000007908 0.000003953 14 1 -0.000002318 -0.000004140 -0.000001978 15 1 -0.000001133 -0.000010208 -0.000000039 16 1 -0.000008157 0.000000710 -0.000003080 17 1 0.000004188 -0.000010356 -0.000009094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004989133 RMS 0.001158601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002534857 RMS 0.000486445 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 12 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.46D-07 DEPred=-8.27D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.55D-03 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00291 0.00304 0.00359 0.01523 0.03671 Eigenvalues --- 0.04260 0.04687 0.04949 0.05275 0.05351 Eigenvalues --- 0.05448 0.05473 0.05523 0.05540 0.08142 Eigenvalues --- 0.11673 0.12186 0.13661 0.14815 0.15524 Eigenvalues --- 0.15976 0.16031 0.16203 0.16381 0.16622 Eigenvalues --- 0.17415 0.18324 0.23237 0.27118 0.27619 Eigenvalues --- 0.29759 0.31915 0.34164 0.34447 0.34585 Eigenvalues --- 0.34783 0.34818 0.34838 0.34878 0.35029 Eigenvalues --- 0.35186 0.35423 0.35676 0.357841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.85834466D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10282 -0.10282 Iteration 1 RMS(Cart)= 0.00019888 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89664 -0.00001 -0.00003 0.00000 -0.00002 2.89661 R2 2.06571 0.00000 0.00000 0.00001 0.00001 2.06572 R3 2.06172 0.00000 0.00001 -0.00000 0.00001 2.06173 R4 2.07017 -0.00001 0.00000 -0.00003 -0.00002 2.07015 R5 2.91453 -0.00001 0.00005 -0.00010 -0.00005 2.91448 R6 2.89457 0.00001 -0.00004 0.00006 0.00002 2.89459 R7 2.07639 -0.00001 0.00001 -0.00004 -0.00003 2.07635 R8 2.89143 0.00003 0.00001 0.00012 0.00013 2.89156 R9 2.07447 -0.00000 -0.00001 -0.00001 -0.00001 2.07446 R10 2.06909 -0.00000 0.00001 -0.00002 -0.00001 2.06907 R11 2.06490 -0.00000 -0.00001 0.00000 -0.00001 2.06489 R12 2.06237 -0.00000 0.00002 -0.00003 -0.00001 2.06236 R13 2.06823 -0.00001 -0.00002 -0.00002 -0.00004 2.06819 R14 2.06554 0.00000 0.00001 -0.00001 0.00000 2.06554 R15 2.06865 0.00001 0.00001 0.00002 0.00003 2.06868 R16 2.06631 -0.00000 0.00000 -0.00001 -0.00001 2.06631 A1 1.92932 0.00000 -0.00000 0.00002 0.00002 1.92934 A2 1.95572 0.00001 0.00000 0.00003 0.00003 1.95575 A3 1.94179 -0.00001 0.00003 -0.00005 -0.00002 1.94177 A4 1.87721 -0.00001 -0.00002 -0.00004 -0.00006 1.87715 A5 1.87504 0.00000 -0.00001 0.00003 0.00002 1.87507 A6 1.88146 -0.00000 -0.00001 0.00001 0.00000 1.88147 A7 1.98173 0.00034 -0.00005 0.00008 0.00003 1.98176 A8 1.94233 -0.00112 0.00001 0.00001 0.00002 1.94236 A9 1.86332 0.00083 -0.00004 -0.00002 -0.00006 1.86327 A10 1.92732 0.00003 -0.00004 -0.00003 -0.00007 1.92725 A11 1.86753 0.00000 0.00011 -0.00008 0.00003 1.86756 A12 1.87581 -0.00002 0.00001 0.00004 0.00004 1.87585 A13 2.02465 0.00002 -0.00001 0.00006 0.00005 2.02471 A14 1.89104 -0.00004 0.00003 -0.00015 -0.00011 1.89093 A15 1.89050 0.00005 0.00007 0.00007 0.00014 1.89065 A16 1.89077 0.00102 -0.00018 0.00013 -0.00005 1.89072 A17 1.91265 -0.00103 0.00008 -0.00013 -0.00006 1.91259 A18 1.84598 -0.00000 0.00000 0.00001 0.00002 1.84600 A19 1.93043 -0.00001 -0.00008 -0.00005 -0.00013 1.93030 A20 1.95271 -0.00001 0.00004 -0.00012 -0.00007 1.95264 A21 1.94833 -0.00000 -0.00004 0.00004 0.00000 1.94833 A22 1.87492 0.00001 0.00002 0.00001 0.00004 1.87496 A23 1.87446 0.00001 0.00003 0.00006 0.00009 1.87455 A24 1.87943 0.00001 0.00002 0.00006 0.00008 1.87951 A25 1.94414 0.00000 0.00004 -0.00001 0.00003 1.94417 A26 1.93426 0.00000 -0.00002 0.00004 0.00002 1.93428 A27 1.94318 0.00000 0.00003 -0.00000 0.00002 1.94320 A28 1.87965 -0.00000 -0.00002 -0.00001 -0.00003 1.87961 A29 1.88145 -0.00000 -0.00001 -0.00003 -0.00004 1.88141 A30 1.87832 -0.00000 -0.00002 0.00001 -0.00001 1.87831 D1 3.11091 -0.00044 0.00003 -0.00026 -0.00023 3.11068 D2 0.92338 0.00015 0.00010 -0.00028 -0.00018 0.92320 D3 -1.11859 0.00029 0.00011 -0.00032 -0.00021 -1.11880 D4 -1.07861 -0.00044 0.00001 -0.00028 -0.00027 -1.07888 D5 3.01704 0.00015 0.00008 -0.00030 -0.00022 3.01682 D6 0.97507 0.00029 0.00009 -0.00034 -0.00025 0.97482 D7 1.02913 -0.00044 0.00002 -0.00028 -0.00026 1.02887 D8 -1.15841 0.00015 0.00009 -0.00030 -0.00021 -1.15862 D9 3.08280 0.00029 0.00010 -0.00034 -0.00024 3.08256 D10 0.76795 0.00253 -0.00000 0.00000 0.00000 0.76795 D11 -1.36205 0.00122 0.00021 -0.00010 0.00012 -1.36194 D12 2.92639 0.00122 0.00016 -0.00007 0.00008 2.92647 D13 2.96348 0.00133 -0.00005 0.00005 -0.00000 2.96348 D14 0.83348 0.00001 0.00017 -0.00005 0.00011 0.83359 D15 -1.16126 0.00001 0.00011 -0.00003 0.00008 -1.16118 D16 -1.28329 0.00132 0.00000 0.00003 0.00003 -1.28326 D17 2.86990 0.00000 0.00022 -0.00007 0.00015 2.87004 D18 0.87515 0.00001 0.00016 -0.00005 0.00011 0.87526 D19 -1.02691 -0.00025 0.00016 0.00024 0.00040 -1.02652 D20 1.06548 -0.00025 0.00014 0.00025 0.00039 1.06587 D21 -3.12762 -0.00025 0.00012 0.00028 0.00041 -3.12722 D22 3.03871 0.00013 0.00024 0.00016 0.00039 3.03911 D23 -1.15208 0.00013 0.00022 0.00017 0.00039 -1.15169 D24 0.93800 0.00013 0.00020 0.00020 0.00040 0.93841 D25 1.00744 0.00012 0.00012 0.00024 0.00037 1.00781 D26 3.09983 0.00012 0.00011 0.00026 0.00036 3.10019 D27 -1.09327 0.00012 0.00009 0.00029 0.00038 -1.09289 D28 3.05771 -0.00050 0.00007 0.00010 0.00016 3.05787 D29 -1.13596 -0.00051 0.00007 0.00000 0.00008 -1.13589 D30 0.97166 -0.00050 0.00011 0.00002 0.00013 0.97179 D31 -1.09534 0.00025 -0.00003 0.00005 0.00001 -1.09532 D32 0.99418 0.00025 -0.00003 -0.00004 -0.00007 0.99411 D33 3.10180 0.00025 0.00000 -0.00002 -0.00002 3.10178 D34 0.91082 0.00026 -0.00009 0.00006 -0.00002 0.91080 D35 3.00034 0.00025 -0.00008 -0.00003 -0.00011 3.00023 D36 -1.17522 0.00026 -0.00005 -0.00001 -0.00006 -1.17528 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.816442D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.091 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5423 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5317 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.542 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0545 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2566 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.556 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4321 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7999 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5449 -DE/DX = 0.0003 ! ! A8 A(1,2,13) 111.2876 -DE/DX = -0.0011 ! ! A9 A(1,2,17) 106.7605 -DE/DX = 0.0008 ! ! A10 A(3,2,13) 110.4275 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.0015 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.4758 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.0039 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3488 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3179 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3333 -DE/DX = 0.001 ! ! A17 A(4,3,12) 109.5868 -DE/DX = -0.001 ! ! A18 A(11,3,12) 105.7668 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.6054 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8822 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6312 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4249 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3985 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6832 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3912 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.825 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3358 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6958 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7991 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.62 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.2422 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) 52.9058 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -64.0907 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -61.7998 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 172.8637 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 55.8672 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 58.9645 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -66.3719 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 176.6316 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 44.0001 -DE/DX = 0.0025 ! ! D11 D(1,2,3,11) -78.0399 -DE/DX = 0.0012 ! ! D12 D(1,2,3,12) 167.6697 -DE/DX = 0.0012 ! ! D13 D(13,2,3,4) 169.7949 -DE/DX = 0.0013 ! ! D14 D(13,2,3,11) 47.7548 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -66.5355 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -73.527 -DE/DX = 0.0013 ! ! D17 D(17,2,3,11) 164.4329 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 50.1426 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.8378 -DE/DX = -0.0003 ! ! D20 D(1,2,13,15) 61.0474 -DE/DX = -0.0003 ! ! D21 D(1,2,13,16) -179.1996 -DE/DX = -0.0003 ! ! D22 D(3,2,13,14) 174.1055 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -66.0093 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 53.7437 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 57.7221 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.6074 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -62.6397 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 175.1936 -DE/DX = -0.0005 ! ! D29 D(2,3,4,6) -65.0858 -DE/DX = -0.0005 ! ! D30 D(2,3,4,7) 55.672 -DE/DX = -0.0005 ! ! D31 D(11,3,4,5) -62.7581 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 56.9625 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) 177.7202 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 52.1864 -DE/DX = 0.0003 ! ! D35 D(12,3,4,6) 171.907 -DE/DX = 0.0003 ! ! D36 D(12,3,4,7) -67.3352 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00972584 RMS(Int)= 0.00630449 Iteration 2 RMS(Cart)= 0.00005501 RMS(Int)= 0.00630440 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00630440 Iteration 1 RMS(Cart)= 0.00649457 RMS(Int)= 0.00421549 Iteration 2 RMS(Cart)= 0.00433867 RMS(Int)= 0.00465903 Iteration 3 RMS(Cart)= 0.00289902 RMS(Int)= 0.00536018 Iteration 4 RMS(Cart)= 0.00193737 RMS(Int)= 0.00594914 Iteration 5 RMS(Cart)= 0.00129486 RMS(Int)= 0.00638149 Iteration 6 RMS(Cart)= 0.00086551 RMS(Int)= 0.00668431 Iteration 7 RMS(Cart)= 0.00057855 RMS(Int)= 0.00689206 Iteration 8 RMS(Cart)= 0.00038675 RMS(Int)= 0.00703310 Iteration 9 RMS(Cart)= 0.00025854 RMS(Int)= 0.00712829 Iteration 10 RMS(Cart)= 0.00017283 RMS(Int)= 0.00719232 Iteration 11 RMS(Cart)= 0.00011554 RMS(Int)= 0.00723529 Iteration 12 RMS(Cart)= 0.00007724 RMS(Int)= 0.00726409 Iteration 13 RMS(Cart)= 0.00005164 RMS(Int)= 0.00728338 Iteration 14 RMS(Cart)= 0.00003452 RMS(Int)= 0.00729629 Iteration 15 RMS(Cart)= 0.00002308 RMS(Int)= 0.00730492 Iteration 16 RMS(Cart)= 0.00001543 RMS(Int)= 0.00731070 Iteration 17 RMS(Cart)= 0.00001031 RMS(Int)= 0.00731456 Iteration 18 RMS(Cart)= 0.00000690 RMS(Int)= 0.00731714 Iteration 19 RMS(Cart)= 0.00000461 RMS(Int)= 0.00731887 Iteration 20 RMS(Cart)= 0.00000308 RMS(Int)= 0.00732003 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00732080 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00732131 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00732166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137074 -0.335514 -0.107191 2 6 0 0.078317 -0.107637 1.393271 3 6 0 1.534982 -0.311613 1.857139 4 6 0 2.609695 0.382957 1.018033 5 1 0 3.593561 0.263297 1.478110 6 1 0 2.668098 -0.029909 0.009421 7 1 0 2.419220 1.456903 0.927234 8 1 0 -1.192967 -0.219258 -0.365144 9 1 0 0.429850 0.371699 -0.714539 10 1 0 0.163493 -1.346735 -0.402522 11 1 0 1.734317 -1.390189 1.902248 12 1 0 1.623426 0.050643 2.886595 13 6 0 -0.869237 -1.010111 2.189485 14 1 0 -1.914550 -0.806489 1.943304 15 1 0 -0.675758 -2.065465 1.972301 16 1 0 -0.745207 -0.865640 3.266224 17 1 0 -0.188735 0.933442 1.621589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532875 0.000000 3 C 2.579716 1.542288 0.000000 4 C 3.054025 2.605640 1.530207 0.000000 5 H 4.097486 3.535779 2.170698 1.092695 0.000000 6 H 2.824178 2.937354 2.185720 1.091406 1.760540 7 H 3.288986 2.853910 2.185005 1.094480 1.762735 8 H 1.093145 2.172705 3.519770 4.090976 5.151825 9 H 1.091066 2.190023 2.881277 2.784539 3.850783 10 H 1.095504 2.183458 2.838754 3.315677 4.230171 11 H 2.941477 2.155536 1.097768 2.166141 2.524024 12 H 3.494457 2.154630 1.094911 2.138850 2.431148 13 C 2.503171 1.531756 2.525593 3.926309 4.695124 14 H 2.754227 2.182304 3.485914 4.768616 5.630287 15 H 2.758115 2.176465 2.824294 4.207089 4.888195 16 H 3.468543 2.181906 2.737102 4.227141 4.826671 17 H 2.145134 1.098768 2.139356 2.915223 3.843884 6 7 8 9 10 6 H 0.000000 7 H 1.764917 0.000000 8 H 3.883810 4.186604 0.000000 9 H 2.386454 2.798335 1.762057 0.000000 10 H 2.859506 3.836267 1.764252 1.766725 0.000000 11 H 2.510996 3.086370 3.883444 3.413716 2.789505 12 H 3.062018 2.539675 4.310305 3.807344 3.860357 13 C 4.269217 4.300394 2.693767 3.468485 2.810400 14 H 5.034247 4.993686 2.488866 3.734765 3.180099 15 H 4.379242 4.803971 3.023183 3.792262 2.619294 16 H 4.791228 4.569319 3.715526 4.331079 3.810103 17 H 3.418863 2.749103 2.506853 2.481068 3.069250 11 12 13 14 15 11 H 0.000000 12 H 1.748494 0.000000 13 C 2.646782 2.797236 0.000000 14 H 3.695487 3.760552 1.093045 0.000000 15 H 2.503871 3.255779 1.094704 1.766485 0.000000 16 H 2.878128 2.567901 1.093445 1.766630 1.765968 17 H 3.029218 2.379811 2.136115 2.471699 3.058372 16 17 16 H 0.000000 17 H 2.500236 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3550230 3.3641558 2.5507165 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1876162256 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.07D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004163 -0.004936 -0.004934 Rot= 1.000000 0.000879 0.000351 -0.000316 Ang= 0.11 deg. 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. SCF Done: E(RB3LYP) = -197.832440621 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001813883 0.000483616 -0.000394268 2 6 -0.001296316 0.001040694 0.000583913 3 6 -0.000550840 -0.001226430 -0.000416670 4 6 -0.000252002 -0.000243430 -0.000394780 5 1 0.000001234 -0.000045015 -0.000079425 6 1 0.000221171 0.000193735 -0.000422582 7 1 -0.000400791 -0.000274546 0.000251310 8 1 0.000171588 0.000111714 0.000061483 9 1 0.000175441 0.000013232 -0.000606613 10 1 0.000125699 0.000155473 0.000444075 11 1 0.001568324 0.000680234 -0.001335493 12 1 -0.001714112 -0.001117073 0.000950953 13 6 0.000368687 0.000395672 0.002893922 14 1 0.000120999 0.000047952 -0.000022233 15 1 0.000049833 0.000090199 -0.000029639 16 1 -0.000269161 -0.000247003 0.000278903 17 1 -0.000133635 -0.000059024 -0.001762855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893922 RMS 0.000793735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003213352 RMS 0.000790920 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 13 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.00304 0.00359 0.01515 0.03707 Eigenvalues --- 0.04240 0.04618 0.04996 0.05272 0.05353 Eigenvalues --- 0.05447 0.05472 0.05525 0.05541 0.08136 Eigenvalues --- 0.11681 0.12202 0.13660 0.14802 0.15523 Eigenvalues --- 0.15979 0.16030 0.16198 0.16371 0.16593 Eigenvalues --- 0.17420 0.18196 0.23288 0.27137 0.27618 Eigenvalues --- 0.29770 0.31911 0.34164 0.34447 0.34585 Eigenvalues --- 0.34783 0.34818 0.34838 0.34878 0.35030 Eigenvalues --- 0.35186 0.35427 0.35670 0.357821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.59757410D-04 EMin= 2.90907436D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02265637 RMS(Int)= 0.00027404 Iteration 2 RMS(Cart)= 0.00031470 RMS(Int)= 0.00006552 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006552 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89671 0.00005 0.00000 -0.00014 -0.00014 2.89657 R2 2.06575 -0.00017 0.00000 0.00002 0.00002 2.06577 R3 2.06182 0.00044 0.00000 0.00015 0.00015 2.06197 R4 2.07020 -0.00023 0.00000 -0.00026 -0.00026 2.06994 R5 2.91450 -0.00123 0.00000 -0.00360 -0.00360 2.91090 R6 2.89460 0.00129 0.00000 0.00071 0.00071 2.89531 R7 2.07637 -0.00039 0.00000 -0.00031 -0.00031 2.07606 R8 2.89167 -0.00011 0.00000 0.00095 0.00095 2.89262 R9 2.07448 -0.00044 0.00000 -0.00017 -0.00017 2.07431 R10 2.06908 0.00038 0.00000 0.00023 0.00023 2.06931 R11 2.06489 -0.00003 0.00000 -0.00015 -0.00015 2.06474 R12 2.06246 0.00033 0.00000 -0.00002 -0.00002 2.06244 R13 2.06827 -0.00022 0.00000 -0.00042 -0.00042 2.06785 R14 2.06556 -0.00010 0.00000 -0.00003 -0.00003 2.06553 R15 2.06869 -0.00007 0.00000 0.00022 0.00022 2.06891 R16 2.06631 0.00021 0.00000 -0.00012 -0.00012 2.06619 A1 1.92933 -0.00005 0.00000 0.00162 0.00162 1.93095 A2 1.95575 0.00075 0.00000 0.00075 0.00075 1.95650 A3 1.94180 -0.00074 0.00000 -0.00231 -0.00231 1.93949 A4 1.87718 -0.00022 0.00000 -0.00082 -0.00082 1.87636 A5 1.87504 0.00032 0.00000 0.00075 0.00075 1.87579 A6 1.88146 -0.00006 0.00000 0.00001 0.00001 1.88147 A7 1.99047 -0.00230 0.00000 -0.01186 -0.01202 1.97845 A8 1.91166 0.00321 0.00000 0.02819 0.02826 1.93992 A9 1.88610 -0.00058 0.00000 -0.01854 -0.01865 1.86745 A10 1.92837 -0.00108 0.00000 -0.00177 -0.00173 1.92664 A11 1.86750 0.00142 0.00000 0.00150 0.00132 1.86882 A12 1.87536 -0.00067 0.00000 0.00189 0.00202 1.87738 A13 2.02459 -0.00139 0.00000 -0.00271 -0.00284 2.02175 A14 1.88999 0.00165 0.00000 0.00152 0.00133 1.89132 A15 1.89159 -0.00090 0.00000 -0.00100 -0.00111 1.89048 A16 1.91875 -0.00083 0.00000 -0.02278 -0.02277 1.89597 A17 1.88459 0.00173 0.00000 0.02472 0.02477 1.90936 A18 1.84602 -0.00018 0.00000 0.00091 0.00106 1.84709 A19 1.93028 0.00011 0.00000 0.00027 0.00027 1.93055 A20 1.95265 0.00067 0.00000 0.00023 0.00023 1.95287 A21 1.94836 -0.00086 0.00000 -0.00207 -0.00207 1.94629 A22 1.87496 -0.00023 0.00000 -0.00015 -0.00015 1.87482 A23 1.87453 0.00029 0.00000 0.00122 0.00122 1.87575 A24 1.87951 0.00002 0.00000 0.00062 0.00062 1.88013 A25 1.94417 -0.00021 0.00000 -0.00014 -0.00014 1.94404 A26 1.93429 -0.00020 0.00000 0.00041 0.00041 1.93470 A27 1.94319 0.00065 0.00000 0.00053 0.00053 1.94373 A28 1.87961 0.00011 0.00000 -0.00066 -0.00066 1.87895 A29 1.88142 -0.00018 0.00000 -0.00021 -0.00021 1.88120 A30 1.87831 -0.00018 0.00000 0.00002 0.00002 1.87833 D1 3.09844 -0.00025 0.00000 0.00686 0.00676 3.10520 D2 0.92731 0.00034 0.00000 -0.00418 -0.00422 0.92309 D3 -1.11069 -0.00028 0.00000 -0.01136 -0.01123 -1.12191 D4 -1.09110 -0.00006 0.00000 0.00743 0.00734 -1.08376 D5 3.02095 0.00053 0.00000 -0.00360 -0.00364 3.01731 D6 0.98295 -0.00009 0.00000 -0.01078 -0.01065 0.97231 D7 1.01665 -0.00014 0.00000 0.00635 0.00626 1.02291 D8 -1.15448 0.00045 0.00000 -0.00469 -0.00473 -1.15921 D9 3.09071 -0.00017 0.00000 -0.01187 -0.01173 3.07898 D10 0.83775 -0.00066 0.00000 0.00000 0.00000 0.83775 D11 -1.32833 0.00012 0.00000 0.03105 0.03106 -1.29727 D12 2.96004 -0.00006 0.00000 0.02972 0.02970 2.98974 D13 2.99991 0.00103 0.00000 0.02712 0.02709 3.02700 D14 0.83383 0.00181 0.00000 0.05817 0.05815 0.89198 D15 -1.16099 0.00163 0.00000 0.05684 0.05679 -1.10420 D16 -1.24685 0.00047 0.00000 0.02930 0.02933 -1.21751 D17 2.87025 0.00125 0.00000 0.06034 0.06040 2.93065 D18 0.87544 0.00108 0.00000 0.05901 0.05903 0.93447 D19 -1.03356 -0.00062 0.00000 0.01026 0.01026 -1.02330 D20 1.05883 -0.00076 0.00000 0.00961 0.00960 1.06843 D21 -3.13426 -0.00068 0.00000 0.01026 0.01026 -3.12400 D22 3.04274 0.00078 0.00000 0.00631 0.00625 3.04898 D23 -1.14806 0.00064 0.00000 0.00565 0.00559 -1.14247 D24 0.94204 0.00071 0.00000 0.00631 0.00625 0.94828 D25 1.01119 0.00004 0.00000 0.00438 0.00444 1.01563 D26 3.10358 -0.00010 0.00000 0.00372 0.00378 3.10737 D27 -1.08950 -0.00002 0.00000 0.00438 0.00444 -1.08507 D28 3.04380 -0.00051 0.00000 0.00880 0.00877 3.05257 D29 -1.14995 -0.00029 0.00000 0.00894 0.00892 -1.14104 D30 0.95775 -0.00039 0.00000 0.00844 0.00842 0.96617 D31 -1.08825 -0.00002 0.00000 -0.00991 -0.00980 -1.09805 D32 1.00118 0.00020 0.00000 -0.00976 -0.00966 0.99152 D33 3.10888 0.00010 0.00000 -0.01026 -0.01016 3.09873 D34 0.91779 0.00028 0.00000 -0.00721 -0.00729 0.91051 D35 3.00722 0.00050 0.00000 -0.00706 -0.00714 3.00008 D36 -1.16826 0.00040 0.00000 -0.00756 -0.00764 -1.17590 Item Value Threshold Converged? Maximum Force 0.002925 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.084069 0.001800 NO RMS Displacement 0.022682 0.001200 NO Predicted change in Energy=-2.853612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122379 -0.336689 -0.112771 2 6 0 0.074211 -0.117230 1.391445 3 6 0 1.529838 -0.319442 1.853001 4 6 0 2.599168 0.388287 1.017107 5 1 0 3.586034 0.262773 1.468933 6 1 0 2.651541 -0.009501 0.002138 7 1 0 2.405458 1.462793 0.944197 8 1 0 -1.174456 -0.218487 -0.385088 9 1 0 0.452912 0.372711 -0.709759 10 1 0 0.182188 -1.346742 -0.407481 11 1 0 1.744550 -1.395901 1.858442 12 1 0 1.608674 0.006156 2.895531 13 6 0 -0.872535 -1.003118 2.207723 14 1 0 -1.918101 -0.804710 1.958449 15 1 0 -0.679925 -2.062992 2.012263 16 1 0 -0.747690 -0.836486 3.281095 17 1 0 -0.188055 0.928960 1.600330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532800 0.000000 3 C 2.567953 1.540382 0.000000 4 C 3.034639 2.602131 1.530707 0.000000 5 H 4.075963 3.533173 2.171272 1.092614 0.000000 6 H 2.795512 2.929916 2.186315 1.091394 1.760369 7 H 3.278000 2.851530 2.183804 1.094259 1.763280 8 H 1.093158 2.173820 3.511758 4.071188 5.131401 9 H 1.091148 2.190551 2.864714 2.754764 3.817754 10 H 1.095364 2.181626 2.825117 3.298722 4.206856 11 H 2.914282 2.154790 1.097677 2.149777 2.508781 12 H 3.487688 2.152226 1.095034 2.157679 2.451732 13 C 2.528152 1.532134 2.522823 3.925085 4.693307 14 H 2.780938 2.182528 3.483517 4.766035 5.628024 15 H 2.794056 2.177183 2.819288 4.213259 4.889049 16 H 3.486996 2.182574 2.737503 4.222223 4.824258 17 H 2.130938 1.098603 2.138576 2.898463 3.834687 6 7 8 9 10 6 H 0.000000 7 H 1.765129 0.000000 8 H 3.851217 4.172469 0.000000 9 H 2.342403 2.781418 1.761606 0.000000 10 H 2.837905 3.829289 1.764637 1.766687 0.000000 11 H 2.488092 3.073236 3.865273 3.375200 2.752781 12 H 3.075637 2.562102 4.307986 3.803717 3.843837 13 C 4.274457 4.292139 2.725706 3.487322 2.840741 14 H 5.033998 4.986326 2.527614 3.758638 3.209773 15 H 4.399556 4.805363 3.064972 3.824314 2.666724 16 H 4.794813 4.548640 3.742319 4.339415 3.838051 17 H 3.390905 2.727967 2.496299 2.461050 3.057320 11 12 13 14 15 11 H 0.000000 12 H 1.749222 0.000000 13 C 2.669346 2.765521 0.000000 14 H 3.711405 3.738150 1.093030 0.000000 15 H 2.519276 3.209239 1.094822 1.766140 0.000000 16 H 2.923722 2.532026 1.093381 1.766427 1.766025 17 H 3.034232 2.399447 2.137841 2.475261 3.059967 16 17 16 H 0.000000 17 H 2.500992 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3142999 3.3811924 2.5544742 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2513197924 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.08D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001754 -0.005100 0.000396 Rot= 1.000000 0.000691 0.000066 -0.000170 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832725283 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401873 -0.002216861 0.000340120 2 6 0.000342004 0.003985045 0.000158541 3 6 0.000364810 -0.003540861 -0.001943316 4 6 -0.000432194 0.001551565 0.001542737 5 1 0.000047528 0.000054367 -0.000031497 6 1 0.000025566 0.000042561 -0.000051794 7 1 -0.000000994 0.000069178 -0.000012075 8 1 0.000023057 -0.000018290 0.000027977 9 1 0.000049595 -0.000011611 0.000034842 10 1 -0.000002500 -0.000050946 -0.000045908 11 1 0.000147816 0.000014205 -0.000009238 12 1 -0.000057223 -0.000023681 0.000032576 13 6 -0.000059787 -0.000019731 -0.000030822 14 1 -0.000002823 0.000011296 -0.000025980 15 1 0.000011986 0.000077836 -0.000006216 16 1 0.000031286 0.000014086 0.000001098 17 1 -0.000086254 0.000061842 0.000018953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985045 RMS 0.000915167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989870 RMS 0.000386936 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 13 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-04 DEPred=-2.85D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.0735D+00 4.3859D-01 Trust test= 9.98D-01 RLast= 1.46D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00304 0.00359 0.01559 0.03682 Eigenvalues --- 0.04258 0.04680 0.04946 0.05278 0.05354 Eigenvalues --- 0.05442 0.05469 0.05527 0.05538 0.08125 Eigenvalues --- 0.11534 0.12185 0.13630 0.14800 0.15441 Eigenvalues --- 0.15979 0.16031 0.16193 0.16368 0.16578 Eigenvalues --- 0.17404 0.18263 0.23233 0.27010 0.27705 Eigenvalues --- 0.29815 0.31921 0.34179 0.34448 0.34584 Eigenvalues --- 0.34784 0.34822 0.34837 0.34878 0.35027 Eigenvalues --- 0.35189 0.35427 0.35659 0.357881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.65570353D-06 EMin= 2.91002153D-03 Quartic linear search produced a step of 0.01703. Iteration 1 RMS(Cart)= 0.00115181 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89657 0.00002 -0.00000 0.00013 0.00013 2.89670 R2 2.06577 -0.00003 0.00000 -0.00007 -0.00007 2.06570 R3 2.06197 -0.00000 0.00000 -0.00005 -0.00005 2.06192 R4 2.06994 0.00006 -0.00000 0.00019 0.00019 2.07013 R5 2.91090 0.00019 -0.00006 0.00074 0.00068 2.91158 R6 2.89531 -0.00007 0.00001 -0.00031 -0.00030 2.89502 R7 2.07606 0.00008 -0.00001 0.00024 0.00023 2.07629 R8 2.89262 -0.00024 0.00002 -0.00094 -0.00093 2.89169 R9 2.07431 0.00002 -0.00000 0.00008 0.00008 2.07439 R10 2.06931 0.00002 0.00000 0.00004 0.00004 2.06936 R11 2.06474 0.00002 -0.00000 0.00009 0.00009 2.06483 R12 2.06244 0.00004 -0.00000 0.00010 0.00009 2.06253 R13 2.06785 0.00007 -0.00001 0.00026 0.00025 2.06810 R14 2.06553 0.00001 -0.00000 0.00002 0.00002 2.06555 R15 2.06891 -0.00007 0.00000 -0.00021 -0.00020 2.06871 R16 2.06619 0.00001 -0.00000 0.00002 0.00002 2.06621 A1 1.93095 -0.00002 0.00003 -0.00012 -0.00009 1.93086 A2 1.95650 -0.00006 0.00001 -0.00031 -0.00029 1.95621 A3 1.93949 0.00006 -0.00004 0.00042 0.00038 1.93987 A4 1.87636 0.00005 -0.00001 0.00027 0.00026 1.87662 A5 1.87579 -0.00002 0.00001 -0.00016 -0.00015 1.87564 A6 1.88147 -0.00001 0.00000 -0.00011 -0.00011 1.88136 A7 1.97845 0.00009 -0.00020 -0.00067 -0.00088 1.97757 A8 1.93992 -0.00087 0.00048 -0.00027 0.00022 1.94014 A9 1.86745 0.00071 -0.00032 0.00040 0.00008 1.86753 A10 1.92664 0.00016 -0.00003 0.00068 0.00065 1.92729 A11 1.86882 0.00004 0.00002 0.00029 0.00031 1.86913 A12 1.87738 -0.00009 0.00003 -0.00042 -0.00038 1.87700 A13 2.02175 -0.00017 -0.00005 -0.00061 -0.00066 2.02109 A14 1.89132 0.00015 0.00002 0.00101 0.00103 1.89235 A15 1.89048 0.00002 -0.00002 -0.00029 -0.00031 1.89017 A16 1.89597 0.00075 -0.00039 -0.00028 -0.00067 1.89531 A17 1.90936 -0.00070 0.00042 0.00033 0.00075 1.91011 A18 1.84709 -0.00004 0.00002 -0.00012 -0.00009 1.84699 A19 1.93055 0.00010 0.00000 0.00083 0.00084 1.93138 A20 1.95287 0.00006 0.00000 0.00049 0.00049 1.95336 A21 1.94629 -0.00002 -0.00004 -0.00003 -0.00007 1.94622 A22 1.87482 -0.00006 -0.00000 -0.00024 -0.00024 1.87457 A23 1.87575 -0.00005 0.00002 -0.00058 -0.00056 1.87519 A24 1.88013 -0.00004 0.00001 -0.00055 -0.00054 1.87959 A25 1.94404 -0.00001 -0.00000 -0.00014 -0.00014 1.94390 A26 1.93470 -0.00004 0.00001 -0.00019 -0.00018 1.93451 A27 1.94373 -0.00003 0.00001 -0.00022 -0.00021 1.94352 A28 1.87895 0.00003 -0.00001 0.00016 0.00015 1.87910 A29 1.88120 0.00003 -0.00000 0.00030 0.00029 1.88150 A30 1.87833 0.00003 0.00000 0.00013 0.00013 1.87846 D1 3.10520 -0.00032 0.00012 0.00162 0.00173 3.10693 D2 0.92309 0.00009 -0.00007 0.00145 0.00137 0.92446 D3 -1.12191 0.00024 -0.00019 0.00185 0.00167 -1.12025 D4 -1.08376 -0.00031 0.00013 0.00168 0.00180 -1.08196 D5 3.01731 0.00010 -0.00006 0.00151 0.00144 3.01875 D6 0.97231 0.00025 -0.00018 0.00192 0.00174 0.97404 D7 1.02291 -0.00032 0.00011 0.00162 0.00173 1.02464 D8 -1.15921 0.00009 -0.00008 0.00145 0.00137 -1.15784 D9 3.07898 0.00024 -0.00020 0.00186 0.00166 3.08064 D10 0.83775 0.00199 0.00000 0.00000 0.00000 0.83776 D11 -1.29727 0.00101 0.00053 0.00000 0.00053 -1.29674 D12 2.98974 0.00096 0.00051 -0.00023 0.00027 2.99001 D13 3.02700 0.00103 0.00046 -0.00033 0.00013 3.02713 D14 0.89198 0.00005 0.00099 -0.00033 0.00066 0.89264 D15 -1.10420 0.00001 0.00097 -0.00056 0.00040 -1.10379 D16 -1.21751 0.00104 0.00050 -0.00030 0.00020 -1.21731 D17 2.93065 0.00005 0.00103 -0.00030 0.00073 2.93138 D18 0.93447 0.00001 0.00101 -0.00053 0.00047 0.93494 D19 -1.02330 -0.00024 0.00017 -0.00018 -0.00000 -1.02331 D20 1.06843 -0.00024 0.00016 -0.00020 -0.00003 1.06840 D21 -3.12400 -0.00025 0.00017 -0.00031 -0.00014 -3.12414 D22 3.04898 0.00017 0.00011 0.00039 0.00049 3.04947 D23 -1.14247 0.00016 0.00010 0.00037 0.00046 -1.14201 D24 0.94828 0.00015 0.00011 0.00025 0.00036 0.94864 D25 1.01563 0.00009 0.00008 -0.00009 -0.00001 1.01562 D26 3.10737 0.00009 0.00006 -0.00011 -0.00004 3.10732 D27 -1.08507 0.00008 0.00008 -0.00022 -0.00015 -1.08521 D28 3.05257 -0.00045 0.00015 -0.00045 -0.00031 3.05227 D29 -1.14104 -0.00042 0.00015 0.00013 0.00028 -1.14075 D30 0.96617 -0.00044 0.00014 -0.00026 -0.00012 0.96605 D31 -1.09805 0.00021 -0.00017 0.00023 0.00006 -1.09799 D32 0.99152 0.00024 -0.00016 0.00081 0.00065 0.99217 D33 3.09873 0.00022 -0.00017 0.00042 0.00025 3.09898 D34 0.91051 0.00020 -0.00012 0.00012 -0.00001 0.91050 D35 3.00008 0.00024 -0.00012 0.00070 0.00058 3.00066 D36 -1.17590 0.00021 -0.00013 0.00031 0.00018 -1.17572 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004875 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-9.148996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121554 -0.336878 -0.112436 2 6 0 0.074148 -0.117491 1.391977 3 6 0 1.530241 -0.319873 1.853196 4 6 0 2.598283 0.388192 1.016839 5 1 0 3.585933 0.263717 1.467353 6 1 0 2.650187 -0.008867 0.001506 7 1 0 2.403958 1.462744 0.944221 8 1 0 -1.173208 -0.217059 -0.385535 9 1 0 0.455492 0.371605 -0.708774 10 1 0 0.181605 -1.347455 -0.407170 11 1 0 1.746178 -1.396132 1.858154 12 1 0 1.608970 0.005302 2.895890 13 6 0 -0.873078 -1.002981 2.207834 14 1 0 -1.918450 -0.804265 1.957941 15 1 0 -0.680504 -2.062766 2.012459 16 1 0 -0.748440 -0.836187 3.281216 17 1 0 -0.188327 0.928772 1.600886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532869 0.000000 3 C 2.567572 1.540743 0.000000 4 C 3.032903 2.601480 1.530216 0.000000 5 H 4.074544 3.533219 2.171479 1.092662 0.000000 6 H 2.793407 2.929366 2.186266 1.091444 1.760292 7 H 3.276183 2.850551 2.183423 1.094393 1.763065 8 H 1.093122 2.173789 3.511570 4.069045 5.129695 9 H 1.091123 2.190387 2.863026 2.751285 3.814031 10 H 1.095463 2.182038 2.825597 3.298576 4.207038 11 H 2.914390 2.155905 1.097718 2.148885 2.508491 12 H 3.487381 2.152327 1.095056 2.157817 2.452729 13 C 2.528267 1.531977 2.523559 3.924816 4.694212 14 H 2.780961 2.182297 3.484118 4.765344 5.628454 15 H 2.793974 2.176831 2.819652 4.212944 4.890005 16 H 3.487000 2.182292 2.738286 4.222210 4.825628 17 H 2.131150 1.098728 2.139218 2.898022 3.834732 6 7 8 9 10 6 H 0.000000 7 H 1.764930 0.000000 8 H 3.848571 4.169664 0.000000 9 H 2.337936 2.778398 1.761725 0.000000 10 H 2.837734 3.829142 1.764591 1.766677 0.000000 11 H 2.487746 3.072640 3.866157 3.373409 2.753535 12 H 3.076002 2.562255 4.307866 3.802406 3.844155 13 C 4.274289 4.291326 2.726410 3.487290 2.840645 14 H 5.033164 4.984994 2.528255 3.758942 3.209211 15 H 4.399538 4.804608 3.065904 3.823841 2.666365 16 H 4.794958 4.547993 3.742834 4.339152 3.838042 17 H 3.390331 2.726953 2.495754 2.461599 3.057834 11 12 13 14 15 11 H 0.000000 12 H 1.749210 0.000000 13 C 2.671581 2.765976 0.000000 14 H 3.713457 3.738695 1.093040 0.000000 15 H 2.521308 3.209213 1.094715 1.766157 0.000000 16 H 2.926049 2.532580 1.093391 1.766635 1.766029 17 H 3.035403 2.400022 2.137508 2.474718 3.059564 16 17 16 H 0.000000 17 H 2.500463 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3158328 3.3817667 2.5550558 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2599705977 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.08D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000030 -0.000252 0.000174 Rot= 1.000000 0.000016 0.000005 0.000004 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.832726240 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453394 -0.002233958 0.000355538 2 6 0.000513570 0.003942999 0.000066012 3 6 0.000130602 -0.003609520 -0.001841184 4 6 -0.000209638 0.001872215 0.001416198 5 1 0.000005001 0.000009420 -0.000000696 6 1 0.000007355 0.000005495 0.000001668 7 1 0.000004130 0.000014311 -0.000006523 8 1 0.000001706 -0.000006458 0.000002670 9 1 0.000009114 -0.000003380 0.000010290 10 1 -0.000002178 0.000001653 0.000012333 11 1 -0.000000939 0.000010632 0.000001423 12 1 -0.000000674 -0.000001404 0.000010604 13 6 -0.000016502 -0.000017644 -0.000014093 14 1 0.000002573 0.000003339 -0.000003076 15 1 -0.000000305 0.000005553 0.000002092 16 1 0.000001498 0.000001911 -0.000000748 17 1 0.000008080 0.000004836 -0.000012509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003942999 RMS 0.000919617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045283 RMS 0.000392442 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 13 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.57D-07 DEPred=-9.15D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.92D-03 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00291 0.00306 0.00352 0.01548 0.03677 Eigenvalues --- 0.04258 0.04672 0.04942 0.05274 0.05357 Eigenvalues --- 0.05432 0.05449 0.05527 0.05540 0.08127 Eigenvalues --- 0.11745 0.12262 0.13112 0.14805 0.15483 Eigenvalues --- 0.15911 0.16064 0.16219 0.16415 0.16692 Eigenvalues --- 0.17429 0.18713 0.22577 0.27000 0.27425 Eigenvalues --- 0.29751 0.31994 0.34229 0.34451 0.34535 Eigenvalues --- 0.34747 0.34794 0.34837 0.34927 0.35016 Eigenvalues --- 0.35180 0.35426 0.35715 0.357531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.44378606D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15962 -0.15962 Iteration 1 RMS(Cart)= 0.00025817 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89670 0.00000 0.00002 -0.00001 0.00001 2.89671 R2 2.06570 -0.00000 -0.00001 0.00000 -0.00001 2.06569 R3 2.06192 -0.00000 -0.00001 -0.00001 -0.00002 2.06191 R4 2.07013 -0.00001 0.00003 -0.00005 -0.00002 2.07011 R5 2.91158 0.00004 0.00011 0.00003 0.00014 2.91172 R6 2.89502 0.00000 -0.00005 0.00005 0.00000 2.89502 R7 2.07629 0.00000 0.00004 -0.00004 0.00000 2.07630 R8 2.89169 -0.00002 -0.00015 0.00005 -0.00010 2.89159 R9 2.07439 -0.00001 0.00001 -0.00004 -0.00003 2.07436 R10 2.06936 0.00001 0.00001 0.00002 0.00002 2.06938 R11 2.06483 0.00000 0.00001 -0.00001 0.00001 2.06484 R12 2.06253 -0.00000 0.00002 -0.00001 0.00000 2.06253 R13 2.06810 0.00001 0.00004 0.00001 0.00005 2.06815 R14 2.06555 -0.00000 0.00000 -0.00001 -0.00001 2.06554 R15 2.06871 -0.00001 -0.00003 0.00001 -0.00003 2.06869 R16 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A1 1.93086 -0.00000 -0.00001 0.00001 -0.00001 1.93086 A2 1.95621 -0.00001 -0.00005 -0.00000 -0.00005 1.95616 A3 1.93987 -0.00001 0.00006 -0.00018 -0.00011 1.93976 A4 1.87662 0.00001 0.00004 0.00008 0.00012 1.87674 A5 1.87564 0.00000 -0.00002 0.00002 -0.00000 1.87564 A6 1.88136 0.00001 -0.00002 0.00007 0.00006 1.88142 A7 1.97757 0.00028 -0.00014 0.00022 0.00008 1.97765 A8 1.94014 -0.00092 0.00003 -0.00009 -0.00005 1.94008 A9 1.86753 0.00067 0.00001 -0.00011 -0.00009 1.86743 A10 1.92729 0.00004 0.00010 -0.00001 0.00010 1.92739 A11 1.86913 -0.00001 0.00005 -0.00017 -0.00012 1.86902 A12 1.87700 -0.00001 -0.00006 0.00014 0.00008 1.87708 A13 2.02109 -0.00001 -0.00011 -0.00000 -0.00011 2.02098 A14 1.89235 -0.00002 0.00016 -0.00014 0.00003 1.89238 A15 1.89017 0.00003 -0.00005 0.00004 -0.00001 1.89017 A16 1.89531 0.00082 -0.00011 0.00013 0.00002 1.89533 A17 1.91011 -0.00082 0.00012 -0.00004 0.00008 1.91019 A18 1.84699 -0.00001 -0.00002 0.00001 -0.00001 1.84699 A19 1.93138 0.00001 0.00013 -0.00003 0.00010 1.93149 A20 1.95336 0.00001 0.00008 -0.00002 0.00006 1.95342 A21 1.94622 0.00001 -0.00001 0.00007 0.00006 1.94627 A22 1.87457 -0.00001 -0.00004 -0.00001 -0.00005 1.87453 A23 1.87519 -0.00001 -0.00009 -0.00001 -0.00010 1.87509 A24 1.87959 -0.00001 -0.00009 0.00000 -0.00008 1.87951 A25 1.94390 -0.00000 -0.00002 -0.00003 -0.00005 1.94384 A26 1.93451 0.00000 -0.00003 0.00004 0.00002 1.93453 A27 1.94352 -0.00000 -0.00003 -0.00001 -0.00004 1.94347 A28 1.87910 0.00000 0.00002 0.00002 0.00005 1.87914 A29 1.88150 0.00000 0.00005 -0.00002 0.00003 1.88152 A30 1.87846 0.00000 0.00002 -0.00001 0.00001 1.87847 D1 3.10693 -0.00035 0.00028 0.00014 0.00041 3.10735 D2 0.92446 0.00011 0.00022 0.00005 0.00027 0.92473 D3 -1.12025 0.00023 0.00027 -0.00001 0.00025 -1.12000 D4 -1.08196 -0.00034 0.00029 0.00025 0.00053 -1.08143 D5 3.01875 0.00012 0.00023 0.00016 0.00039 3.01914 D6 0.97404 0.00023 0.00028 0.00010 0.00037 0.97442 D7 1.02464 -0.00035 0.00028 0.00021 0.00049 1.02513 D8 -1.15784 0.00012 0.00022 0.00013 0.00035 -1.15749 D9 3.08064 0.00023 0.00027 0.00007 0.00033 3.08097 D10 0.83776 0.00205 0.00000 0.00000 0.00000 0.83776 D11 -1.29674 0.00098 0.00008 -0.00006 0.00002 -1.29671 D12 2.99001 0.00099 0.00004 -0.00002 0.00002 2.99003 D13 3.02713 0.00106 0.00002 0.00004 0.00006 3.02720 D14 0.89264 0.00000 0.00011 -0.00002 0.00009 0.89273 D15 -1.10379 0.00000 0.00006 0.00002 0.00008 -1.10371 D16 -1.21731 0.00107 0.00003 0.00012 0.00015 -1.21717 D17 2.93138 0.00001 0.00012 0.00005 0.00017 2.93155 D18 0.93494 0.00001 0.00008 0.00009 0.00017 0.93511 D19 -1.02331 -0.00020 -0.00000 -0.00007 -0.00007 -1.02337 D20 1.06840 -0.00020 -0.00001 -0.00002 -0.00003 1.06837 D21 -3.12414 -0.00020 -0.00002 -0.00002 -0.00004 -3.12418 D22 3.04947 0.00010 0.00008 -0.00028 -0.00020 3.04928 D23 -1.14201 0.00010 0.00007 -0.00024 -0.00016 -1.14217 D24 0.94864 0.00010 0.00006 -0.00023 -0.00017 0.94847 D25 1.01562 0.00010 -0.00000 -0.00016 -0.00016 1.01546 D26 3.10732 0.00010 -0.00001 -0.00012 -0.00012 3.10720 D27 -1.08521 0.00010 -0.00002 -0.00011 -0.00013 -1.08534 D28 3.05227 -0.00041 -0.00005 -0.00040 -0.00044 3.05182 D29 -1.14075 -0.00041 0.00005 -0.00044 -0.00040 -1.14115 D30 0.96605 -0.00041 -0.00002 -0.00041 -0.00042 0.96563 D31 -1.09799 0.00020 0.00001 -0.00047 -0.00046 -1.09846 D32 0.99217 0.00020 0.00010 -0.00052 -0.00041 0.99176 D33 3.09898 0.00020 0.00004 -0.00048 -0.00044 3.09853 D34 0.91050 0.00021 -0.00000 -0.00042 -0.00042 0.91008 D35 3.00066 0.00021 0.00009 -0.00046 -0.00037 3.00029 D36 -1.17572 0.00021 0.00003 -0.00043 -0.00040 -1.17612 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001061 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-3.143591D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5407 -DE/DX = 0.0 ! ! R6 R(2,13) 1.532 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5302 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0951 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0944 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.6302 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0824 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1466 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5223 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4662 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7942 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3064 -DE/DX = 0.0003 ! ! A8 A(1,2,13) 111.1617 -DE/DX = -0.0009 ! ! A9 A(1,2,17) 107.0015 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 110.4256 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.0933 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.5442 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7998 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.4239 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.2989 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.5931 -DE/DX = 0.0008 ! ! A17 A(4,3,12) 109.4413 -DE/DX = -0.0008 ! ! A18 A(11,3,12) 105.825 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.6601 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9196 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.5102 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4052 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4403 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6928 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.377 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8394 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3553 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6643 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8018 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6278 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.0142 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) 52.9677 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -64.1855 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.9917 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 172.9618 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 55.8086 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.7074 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -66.3392 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 176.5077 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 47.9999 -DE/DX = 0.002 ! ! D11 D(1,2,3,11) -74.2975 -DE/DX = 0.001 ! ! D12 D(1,2,3,12) 171.3152 -DE/DX = 0.001 ! ! D13 D(13,2,3,4) 173.442 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) 51.1446 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -63.2427 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -69.7469 -DE/DX = 0.0011 ! ! D17 D(17,2,3,11) 167.9557 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 53.5684 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.6311 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 61.2147 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -178.9999 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 174.722 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -65.4322 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 54.3531 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 58.1908 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 178.0365 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -62.1781 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 174.8821 -DE/DX = -0.0004 ! ! D29 D(2,3,4,6) -65.3604 -DE/DX = -0.0004 ! ! D30 D(2,3,4,7) 55.3507 -DE/DX = -0.0004 ! ! D31 D(11,3,4,5) -62.9103 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 56.8472 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) 177.5583 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 52.1677 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 171.9253 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -67.3636 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978387 RMS(Int)= 0.00630418 Iteration 2 RMS(Cart)= 0.00005515 RMS(Int)= 0.00630408 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00630408 Iteration 1 RMS(Cart)= 0.00653105 RMS(Int)= 0.00421432 Iteration 2 RMS(Cart)= 0.00436183 RMS(Int)= 0.00465783 Iteration 3 RMS(Cart)= 0.00291379 RMS(Int)= 0.00535875 Iteration 4 RMS(Cart)= 0.00194682 RMS(Int)= 0.00594738 Iteration 5 RMS(Cart)= 0.00130092 RMS(Int)= 0.00637939 Iteration 6 RMS(Cart)= 0.00086939 RMS(Int)= 0.00668192 Iteration 7 RMS(Cart)= 0.00058104 RMS(Int)= 0.00688943 Iteration 8 RMS(Cart)= 0.00038834 RMS(Int)= 0.00703029 Iteration 9 RMS(Cart)= 0.00025956 RMS(Int)= 0.00712534 Iteration 10 RMS(Cart)= 0.00017349 RMS(Int)= 0.00718925 Iteration 11 RMS(Cart)= 0.00011596 RMS(Int)= 0.00723214 Iteration 12 RMS(Cart)= 0.00007751 RMS(Int)= 0.00726089 Iteration 13 RMS(Cart)= 0.00005181 RMS(Int)= 0.00728013 Iteration 14 RMS(Cart)= 0.00003463 RMS(Int)= 0.00729301 Iteration 15 RMS(Cart)= 0.00002315 RMS(Int)= 0.00730162 Iteration 16 RMS(Cart)= 0.00001547 RMS(Int)= 0.00730738 Iteration 17 RMS(Cart)= 0.00001034 RMS(Int)= 0.00731124 Iteration 18 RMS(Cart)= 0.00000691 RMS(Int)= 0.00731381 Iteration 19 RMS(Cart)= 0.00000462 RMS(Int)= 0.00731553 Iteration 20 RMS(Cart)= 0.00000309 RMS(Int)= 0.00731668 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00731745 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00731797 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00731831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141281 -0.361046 -0.111344 2 6 0 0.084564 -0.111166 1.384125 3 6 0 1.539779 -0.333715 1.839072 4 6 0 2.609623 0.406735 1.033628 5 1 0 3.594466 0.275245 1.488297 6 1 0 2.672570 0.041300 0.007051 7 1 0 2.408494 1.481758 0.992182 8 1 0 -1.196317 -0.234556 -0.367924 9 1 0 0.433084 0.327170 -0.733510 10 1 0 0.144542 -1.381479 -0.389017 11 1 0 1.742014 -1.412635 1.836026 12 1 0 1.626802 -0.016444 2.883557 13 6 0 -0.871791 -0.989712 2.196845 14 1 0 -1.915062 -0.778539 1.948389 15 1 0 -0.690870 -2.050700 1.996956 16 1 0 -0.744719 -0.828733 3.270834 17 1 0 -0.164465 0.936899 1.600388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532930 0.000000 3 C 2.575040 1.540830 0.000000 4 C 3.077000 2.601345 1.530220 0.000000 5 H 4.113335 3.532645 2.171546 1.092670 0.000000 6 H 2.844936 2.935533 2.186355 1.091496 1.760316 7 H 3.333924 2.844588 2.183536 1.094460 1.763046 8 H 1.093130 2.173834 3.516658 4.106189 5.163047 9 H 1.091159 2.190430 2.877450 2.804715 3.864383 10 H 1.095482 2.182046 2.829995 3.361288 4.262748 11 H 2.906009 2.155267 1.097714 2.169492 2.530106 12 H 3.494897 2.153084 1.095073 2.137114 2.429719 13 C 2.501320 1.531983 2.524679 3.927262 4.695702 14 H 2.750109 2.182266 3.485075 4.765968 5.628237 15 H 2.757156 2.176844 2.819355 4.226139 4.902332 16 H 3.467275 2.182265 2.741153 4.217000 4.819205 17 H 2.148308 1.098738 2.139130 2.880600 3.818365 6 7 8 9 10 6 H 0.000000 7 H 1.764975 0.000000 8 H 3.896793 4.217853 0.000000 9 H 2.376015 2.865890 1.761857 0.000000 10 H 2.927814 3.902731 1.764591 1.766752 0.000000 11 H 2.514957 3.087682 3.857338 3.367897 2.739288 12 H 3.061250 2.536326 4.311578 3.824422 3.843196 13 C 4.291932 4.280146 2.693254 3.467544 2.805904 14 H 5.048495 4.971561 2.485521 3.732153 3.173164 15 H 4.432710 4.805610 3.024321 3.791172 2.615079 16 H 4.804904 4.524752 3.714505 4.331062 3.806681 17 H 3.374846 2.699427 2.512225 2.485138 3.070520 11 12 13 14 15 11 H 0.000000 12 H 1.749271 0.000000 13 C 2.672271 2.767995 0.000000 14 H 3.713342 3.741676 1.093041 0.000000 15 H 2.520307 3.208717 1.094708 1.766182 0.000000 16 H 2.929754 2.536516 1.093395 1.766659 1.766031 17 H 3.034880 2.400838 2.137265 2.475565 3.059431 16 17 16 H 0.000000 17 H 2.498908 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3605113 3.3537663 2.5493211 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1688173571 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.09D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004213 -0.004779 -0.005162 Rot= 1.000000 0.000855 0.000349 -0.000309 Ang= 0.11 deg. 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. SCF Done: E(RB3LYP) = -197.832818163 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001896228 0.000996507 -0.000550048 2 6 -0.001463235 0.000033277 0.000619651 3 6 -0.000554589 -0.000315333 0.000066870 4 6 -0.000172149 -0.000688206 -0.000748043 5 1 0.000005942 -0.000046702 -0.000085187 6 1 0.000210233 0.000223084 -0.000431559 7 1 -0.000379697 -0.000299538 0.000244921 8 1 0.000174751 0.000117067 0.000060535 9 1 0.000195089 -0.000001173 -0.000610397 10 1 0.000104859 0.000174456 0.000441173 11 1 0.001572011 0.000752534 -0.001284232 12 1 -0.001705377 -0.001177868 0.000906239 13 6 0.000369666 0.000437246 0.002893936 14 1 0.000118145 0.000043374 -0.000021621 15 1 0.000053104 0.000087408 -0.000028339 16 1 -0.000268306 -0.000242257 0.000283514 17 1 -0.000156675 -0.000093878 -0.001757413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893936 RMS 0.000792573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003407333 RMS 0.000803982 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 14 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.00306 0.00352 0.01543 0.03712 Eigenvalues --- 0.04238 0.04604 0.04990 0.05272 0.05357 Eigenvalues --- 0.05431 0.05448 0.05528 0.05541 0.08117 Eigenvalues --- 0.11765 0.12273 0.13113 0.14793 0.15482 Eigenvalues --- 0.15915 0.16063 0.16204 0.16416 0.16675 Eigenvalues --- 0.17433 0.18586 0.22601 0.27007 0.27426 Eigenvalues --- 0.29766 0.31991 0.34229 0.34452 0.34535 Eigenvalues --- 0.34747 0.34794 0.34838 0.34927 0.35017 Eigenvalues --- 0.35181 0.35429 0.35711 0.357491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.53026778D-04 EMin= 2.90629847D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02242006 RMS(Int)= 0.00026948 Iteration 2 RMS(Cart)= 0.00030925 RMS(Int)= 0.00006464 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006464 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89682 0.00008 0.00000 0.00007 0.00007 2.89688 R2 2.06572 -0.00017 0.00000 -0.00009 -0.00009 2.06563 R3 2.06199 0.00045 0.00000 0.00007 0.00007 2.06206 R4 2.07016 -0.00025 0.00000 -0.00030 -0.00030 2.06986 R5 2.91175 -0.00114 0.00000 -0.00189 -0.00189 2.90985 R6 2.89503 0.00130 0.00000 0.00066 0.00066 2.89568 R7 2.07631 -0.00040 0.00000 -0.00019 -0.00019 2.07612 R8 2.89170 -0.00009 0.00000 -0.00027 -0.00027 2.89143 R9 2.07438 -0.00045 0.00000 -0.00037 -0.00037 2.07400 R10 2.06939 0.00039 0.00000 0.00046 0.00046 2.06985 R11 2.06485 -0.00003 0.00000 -0.00004 -0.00004 2.06480 R12 2.06263 0.00034 0.00000 0.00011 0.00011 2.06274 R13 2.06823 -0.00023 0.00000 0.00001 0.00001 2.06824 R14 2.06555 -0.00010 0.00000 -0.00009 -0.00009 2.06546 R15 2.06870 -0.00007 0.00000 -0.00005 -0.00005 2.06865 R16 2.06622 0.00021 0.00000 -0.00006 -0.00006 2.06616 A1 1.93084 -0.00005 0.00000 0.00145 0.00145 1.93229 A2 1.95615 0.00074 0.00000 0.00037 0.00037 1.95652 A3 1.93979 -0.00073 0.00000 -0.00288 -0.00288 1.93691 A4 1.87677 -0.00021 0.00000 0.00022 0.00022 1.87698 A5 1.87561 0.00031 0.00000 0.00059 0.00059 1.87619 A6 1.88141 -0.00006 0.00000 0.00034 0.00034 1.88175 A7 1.98629 -0.00232 0.00000 -0.01127 -0.01144 1.97485 A8 1.90931 0.00341 0.00000 0.02738 0.02745 1.93676 A9 1.89032 -0.00075 0.00000 -0.01870 -0.01881 1.87151 A10 1.92848 -0.00108 0.00000 -0.00080 -0.00077 1.92772 A11 1.86891 0.00141 0.00000 0.00083 0.00065 1.86955 A12 1.87666 -0.00067 0.00000 0.00200 0.00213 1.87878 A13 2.02083 -0.00131 0.00000 -0.00335 -0.00347 2.01736 A14 1.89140 0.00163 0.00000 0.00244 0.00225 1.89365 A15 1.89107 -0.00092 0.00000 -0.00162 -0.00171 1.88936 A16 1.92339 -0.00105 0.00000 -0.02234 -0.02233 1.90106 A17 1.88209 0.00190 0.00000 0.02499 0.02505 1.90713 A18 1.84707 -0.00018 0.00000 0.00062 0.00078 1.84784 A19 1.93146 0.00011 0.00000 0.00133 0.00133 1.93279 A20 1.95343 0.00067 0.00000 0.00117 0.00117 1.95460 A21 1.94630 -0.00085 0.00000 -0.00182 -0.00182 1.94448 A22 1.87454 -0.00023 0.00000 -0.00060 -0.00060 1.87393 A23 1.87506 0.00029 0.00000 0.00017 0.00017 1.87523 A24 1.87951 0.00002 0.00000 -0.00028 -0.00028 1.87923 A25 1.94384 -0.00020 0.00000 -0.00053 -0.00053 1.94331 A26 1.93453 -0.00020 0.00000 0.00036 0.00036 1.93489 A27 1.94347 0.00065 0.00000 0.00020 0.00020 1.94367 A28 1.87914 0.00011 0.00000 -0.00024 -0.00024 1.87890 A29 1.88153 -0.00018 0.00000 0.00014 0.00014 1.88167 A30 1.87847 -0.00018 0.00000 0.00007 0.00007 1.87854 D1 3.09517 -0.00015 0.00000 0.01295 0.01286 3.10803 D2 0.92876 0.00032 0.00000 0.00104 0.00100 0.92976 D3 -1.11187 -0.00033 0.00000 -0.00587 -0.00574 -1.11761 D4 -1.09358 0.00004 0.00000 0.01447 0.01438 -1.07921 D5 3.02319 0.00051 0.00000 0.00256 0.00251 3.02571 D6 0.98256 -0.00014 0.00000 -0.00436 -0.00423 0.97834 D7 1.01298 -0.00004 0.00000 0.01313 0.01305 1.02603 D8 -1.15343 0.00043 0.00000 0.00122 0.00118 -1.15225 D9 3.08913 -0.00022 0.00000 -0.00569 -0.00556 3.08357 D10 0.90757 -0.00117 0.00000 0.00000 0.00000 0.90757 D11 -1.26309 -0.00014 0.00000 0.03019 0.03021 -1.23287 D12 3.02360 -0.00029 0.00000 0.02904 0.02903 3.05263 D13 3.06359 0.00077 0.00000 0.02718 0.02714 3.09074 D14 0.89294 0.00180 0.00000 0.05737 0.05735 0.95029 D15 -1.10356 0.00165 0.00000 0.05622 0.05617 -1.04739 D16 -1.18075 0.00020 0.00000 0.02961 0.02964 -1.15111 D17 2.93178 0.00124 0.00000 0.05980 0.05985 2.99163 D18 0.93528 0.00108 0.00000 0.05865 0.05867 0.99395 D19 -1.03039 -0.00055 0.00000 0.00898 0.00898 -1.02140 D20 1.06135 -0.00069 0.00000 0.00856 0.00857 1.06992 D21 -3.13119 -0.00062 0.00000 0.00903 0.00903 -3.12216 D22 3.05288 0.00074 0.00000 0.00431 0.00425 3.05713 D23 -1.13856 0.00060 0.00000 0.00389 0.00383 -1.13473 D24 0.95208 0.00067 0.00000 0.00436 0.00430 0.95637 D25 1.01885 0.00002 0.00000 0.00260 0.00266 1.02152 D26 3.11059 -0.00012 0.00000 0.00219 0.00225 3.11284 D27 -1.08195 -0.00005 0.00000 0.00265 0.00271 -1.07925 D28 3.03783 -0.00040 0.00000 0.00829 0.00826 3.04609 D29 -1.15515 -0.00017 0.00000 0.00921 0.00918 -1.14596 D30 0.95166 -0.00027 0.00000 0.00839 0.00836 0.96002 D31 -1.09137 -0.00006 0.00000 -0.00932 -0.00922 -1.10059 D32 0.99884 0.00016 0.00000 -0.00841 -0.00830 0.99054 D33 3.10565 0.00006 0.00000 -0.00923 -0.00913 3.09652 D34 0.91698 0.00022 0.00000 -0.00645 -0.00652 0.91046 D35 3.00719 0.00045 0.00000 -0.00553 -0.00561 3.00159 D36 -1.16919 0.00035 0.00000 -0.00635 -0.00643 -1.17561 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.084111 0.001800 NO RMS Displacement 0.022445 0.001200 NO Predicted change in Energy=-2.820667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127224 -0.362914 -0.116970 2 6 0 0.080592 -0.121356 1.382511 3 6 0 1.535771 -0.341723 1.835239 4 6 0 2.598649 0.412259 1.033402 5 1 0 3.587339 0.277100 1.478488 6 1 0 2.655686 0.063130 0.000759 7 1 0 2.393603 1.487091 1.009882 8 1 0 -1.177610 -0.228938 -0.388202 9 1 0 0.460557 0.323385 -0.728697 10 1 0 0.156388 -1.384345 -0.392600 11 1 0 1.754418 -1.416435 1.793666 12 1 0 1.612795 -0.060953 2.891152 13 6 0 -0.875225 -0.983012 2.214375 14 1 0 -1.918565 -0.775231 1.963568 15 1 0 -0.696381 -2.047956 2.034839 16 1 0 -0.745983 -0.801323 3.284762 17 1 0 -0.163377 0.931602 1.579381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532964 0.000000 3 C 2.564590 1.539829 0.000000 4 C 3.058534 2.597544 1.530079 0.000000 5 H 4.093053 3.530617 2.172359 1.092647 0.000000 6 H 2.817794 2.928205 2.187105 1.091556 1.759956 7 H 3.323685 2.841826 2.182121 1.094468 1.763144 8 H 1.093082 2.174873 3.509822 4.085612 5.142505 9 H 1.091193 2.190746 2.858710 2.772062 3.827607 10 H 1.095322 2.179887 2.820111 3.350509 4.246504 11 H 2.881149 2.155917 1.097516 2.152871 2.515353 12 H 3.488215 2.151114 1.095315 2.155707 2.451270 13 C 2.525707 1.532330 2.523469 3.925465 4.695092 14 H 2.776246 2.182156 3.483796 4.762412 5.626516 15 H 2.791700 2.177385 2.816660 4.232347 4.905678 16 H 3.485232 2.182690 2.742033 4.210459 4.816980 17 H 2.134171 1.098635 2.138674 2.862970 3.808730 6 7 8 9 10 6 H 0.000000 7 H 1.764846 0.000000 8 H 3.864033 4.201543 0.000000 9 H 2.327752 2.848427 1.761985 0.000000 10 H 2.914859 3.900927 1.764805 1.766868 0.000000 11 H 2.493173 3.074628 3.842850 3.326164 2.708227 12 H 3.075286 2.558374 4.309147 3.818203 3.828252 13 C 4.296724 4.270532 2.726440 3.486066 2.832245 14 H 5.047696 4.962097 2.525524 3.757056 3.198120 15 H 4.453147 4.805736 3.067823 3.820850 2.657076 16 H 4.806589 4.502101 3.742271 4.339188 3.831080 17 H 3.345655 2.677880 2.499381 2.467072 3.058524 11 12 13 14 15 11 H 0.000000 12 H 1.749818 0.000000 13 C 2.698124 2.738332 0.000000 14 H 3.732401 3.720364 1.092994 0.000000 15 H 2.542322 3.164450 1.094680 1.765967 0.000000 16 H 2.975522 2.503379 1.093363 1.766687 1.766030 17 H 3.039266 2.420888 2.139087 2.478218 3.060932 16 17 16 H 0.000000 17 H 2.500156 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3163044 3.3701474 2.5528887 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2168481398 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001685 -0.005479 0.000461 Rot= 1.000000 0.000668 0.000091 -0.000225 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833101922 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198280 -0.001695862 0.000415841 2 6 0.000375696 0.002919060 0.000121697 3 6 -0.000106014 -0.002537058 -0.001416408 4 6 -0.000072108 0.001390649 0.001047007 5 1 0.000006734 -0.000026630 0.000002911 6 1 -0.000027259 -0.000012821 -0.000015168 7 1 -0.000023074 -0.000063493 0.000029155 8 1 0.000015518 0.000033789 -0.000009900 9 1 -0.000004219 -0.000001333 -0.000044136 10 1 0.000011143 -0.000029764 -0.000087218 11 1 0.000113591 -0.000023067 -0.000039902 12 1 -0.000014387 -0.000035099 -0.000052935 13 6 0.000053656 0.000126943 0.000060272 14 1 -0.000031067 -0.000029141 -0.000005529 15 1 0.000014496 -0.000008486 -0.000016370 16 1 -0.000024142 0.000000601 -0.000006415 17 1 -0.000090282 -0.000008288 0.000017097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002919060 RMS 0.000676312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001449793 RMS 0.000281759 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 14 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-04 DEPred=-2.82D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.0735D+00 4.3232D-01 Trust test= 1.01D+00 RLast= 1.44D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00306 0.00352 0.01571 0.03694 Eigenvalues --- 0.04257 0.04671 0.04939 0.05281 0.05355 Eigenvalues --- 0.05432 0.05448 0.05526 0.05541 0.08113 Eigenvalues --- 0.11673 0.12246 0.13120 0.14786 0.15435 Eigenvalues --- 0.15905 0.16071 0.16202 0.16405 0.16657 Eigenvalues --- 0.17368 0.18615 0.22579 0.26969 0.27399 Eigenvalues --- 0.29728 0.31959 0.34237 0.34452 0.34540 Eigenvalues --- 0.34745 0.34794 0.34838 0.34930 0.35015 Eigenvalues --- 0.35179 0.35428 0.35678 0.357501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20744716D-06 EMin= 2.90396418D-03 Quartic linear search produced a step of 0.02629. Iteration 1 RMS(Cart)= 0.00171069 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89688 0.00002 0.00000 0.00008 0.00008 2.89697 R2 2.06563 -0.00001 -0.00000 0.00001 0.00000 2.06563 R3 2.06206 0.00002 0.00000 0.00004 0.00004 2.06209 R4 2.06986 0.00005 -0.00001 0.00016 0.00015 2.07001 R5 2.90985 -0.00006 -0.00005 -0.00021 -0.00026 2.90960 R6 2.89568 -0.00004 0.00002 -0.00021 -0.00020 2.89549 R7 2.07612 0.00002 -0.00001 0.00007 0.00006 2.07618 R8 2.89143 -0.00000 -0.00001 0.00011 0.00010 2.89153 R9 2.07400 0.00005 -0.00001 0.00017 0.00016 2.07417 R10 2.06985 -0.00006 0.00001 -0.00018 -0.00017 2.06967 R11 2.06480 0.00001 -0.00000 0.00001 0.00001 2.06482 R12 2.06274 0.00002 0.00000 0.00001 0.00001 2.06276 R13 2.06824 -0.00006 0.00000 -0.00017 -0.00016 2.06808 R14 2.06546 0.00002 -0.00000 0.00008 0.00008 2.06554 R15 2.06865 0.00001 -0.00000 0.00007 0.00007 2.06871 R16 2.06616 -0.00001 -0.00000 -0.00003 -0.00003 2.06613 A1 1.93229 -0.00002 0.00004 -0.00016 -0.00012 1.93217 A2 1.95652 0.00003 0.00001 0.00004 0.00005 1.95657 A3 1.93691 0.00011 -0.00008 0.00098 0.00090 1.93781 A4 1.87698 -0.00003 0.00001 -0.00052 -0.00052 1.87647 A5 1.87619 -0.00003 0.00002 -0.00005 -0.00003 1.87616 A6 1.88175 -0.00006 0.00001 -0.00034 -0.00033 1.88142 A7 1.97485 -0.00000 -0.00030 -0.00068 -0.00098 1.97387 A8 1.93676 -0.00053 0.00072 -0.00006 0.00066 1.93742 A9 1.87151 0.00052 -0.00049 0.00046 -0.00004 1.87147 A10 1.92772 0.00006 -0.00002 0.00005 0.00003 1.92775 A11 1.86955 0.00009 0.00002 0.00078 0.00079 1.87034 A12 1.87878 -0.00010 0.00006 -0.00050 -0.00044 1.87834 A13 2.01736 -0.00004 -0.00009 0.00027 0.00018 2.01754 A14 1.89365 0.00006 0.00006 0.00022 0.00028 1.89392 A15 1.88936 0.00003 -0.00004 0.00046 0.00041 1.88977 A16 1.90106 0.00053 -0.00059 -0.00067 -0.00125 1.89981 A17 1.90713 -0.00057 0.00066 -0.00027 0.00039 1.90752 A18 1.84784 -0.00000 0.00002 -0.00003 -0.00001 1.84784 A19 1.93279 0.00000 0.00003 -0.00012 -0.00008 1.93271 A20 1.95460 -0.00003 0.00003 -0.00029 -0.00026 1.95434 A21 1.94448 -0.00005 -0.00005 -0.00013 -0.00017 1.94431 A22 1.87393 0.00002 -0.00002 0.00011 0.00010 1.87403 A23 1.87523 0.00003 0.00000 0.00030 0.00030 1.87554 A24 1.87923 0.00003 -0.00001 0.00016 0.00015 1.87938 A25 1.94331 0.00004 -0.00001 0.00036 0.00034 1.94366 A26 1.93489 -0.00004 0.00001 -0.00024 -0.00023 1.93466 A27 1.94367 0.00002 0.00001 0.00014 0.00015 1.94382 A28 1.87890 -0.00001 -0.00001 -0.00020 -0.00021 1.87870 A29 1.88167 -0.00002 0.00000 -0.00007 -0.00006 1.88161 A30 1.87854 0.00001 0.00000 -0.00001 -0.00001 1.87853 D1 3.10803 -0.00024 0.00034 0.00080 0.00113 3.10917 D2 0.92976 0.00010 0.00003 0.00130 0.00133 0.93108 D3 -1.11761 0.00020 -0.00015 0.00166 0.00152 -1.11610 D4 -1.07921 -0.00027 0.00038 0.00005 0.00042 -1.07878 D5 3.02571 0.00007 0.00007 0.00055 0.00062 3.02632 D6 0.97834 0.00017 -0.00011 0.00091 0.00081 0.97914 D7 1.02603 -0.00026 0.00034 0.00033 0.00067 1.02670 D8 -1.15225 0.00008 0.00003 0.00083 0.00086 -1.15139 D9 3.08357 0.00018 -0.00015 0.00119 0.00105 3.08462 D10 0.90757 0.00145 0.00000 0.00000 0.00000 0.90757 D11 -1.23287 0.00074 0.00079 0.00051 0.00130 -1.23157 D12 3.05263 0.00070 0.00076 0.00019 0.00096 3.05359 D13 3.09074 0.00079 0.00071 -0.00056 0.00016 3.09089 D14 0.95029 0.00008 0.00151 -0.00005 0.00146 0.95175 D15 -1.04739 0.00004 0.00148 -0.00036 0.00111 -1.04628 D16 -1.15111 0.00076 0.00078 -0.00068 0.00010 -1.15101 D17 2.99163 0.00004 0.00157 -0.00017 0.00140 2.99303 D18 0.99395 0.00000 0.00154 -0.00049 0.00106 0.99501 D19 -1.02140 -0.00019 0.00024 0.00239 0.00263 -1.01878 D20 1.06992 -0.00021 0.00023 0.00221 0.00244 1.07236 D21 -3.12216 -0.00021 0.00024 0.00213 0.00237 -3.11980 D22 3.05713 0.00016 0.00011 0.00328 0.00339 3.06052 D23 -1.13473 0.00015 0.00010 0.00310 0.00320 -1.13153 D24 0.95637 0.00015 0.00011 0.00302 0.00314 0.95951 D25 1.02152 0.00008 0.00007 0.00261 0.00268 1.02420 D26 3.11284 0.00007 0.00006 0.00244 0.00250 3.11533 D27 -1.07925 0.00007 0.00007 0.00236 0.00243 -1.07682 D28 3.04609 -0.00029 0.00022 0.00250 0.00272 3.04881 D29 -1.14596 -0.00029 0.00024 0.00237 0.00261 -1.14335 D30 0.96002 -0.00030 0.00022 0.00228 0.00250 0.96252 D31 -1.10059 0.00017 -0.00024 0.00246 0.00222 -1.09836 D32 0.99054 0.00018 -0.00022 0.00234 0.00212 0.99266 D33 3.09652 0.00017 -0.00024 0.00225 0.00201 3.09854 D34 0.91046 0.00015 -0.00017 0.00192 0.00174 0.91220 D35 3.00159 0.00015 -0.00015 0.00179 0.00164 3.00322 D36 -1.17561 0.00014 -0.00017 0.00170 0.00153 -1.17408 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005427 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-7.947674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126488 -0.363045 -0.116822 2 6 0 0.080248 -0.121247 1.382814 3 6 0 1.535412 -0.341619 1.835123 4 6 0 2.598319 0.412343 1.033202 5 1 0 3.587416 0.274744 1.476652 6 1 0 2.653192 0.064901 -0.000134 7 1 0 2.394628 1.487392 1.012023 8 1 0 -1.176545 -0.228145 -0.388881 9 1 0 0.461910 0.322993 -0.728284 10 1 0 0.156644 -1.384559 -0.392960 11 1 0 1.754774 -1.416223 1.792234 12 1 0 1.612904 -0.061982 2.891208 13 6 0 -0.875348 -0.982723 2.214926 14 1 0 -1.918792 -0.777600 1.962180 15 1 0 -0.694251 -2.047713 2.037711 16 1 0 -0.748143 -0.798760 3.285153 17 1 0 -0.164448 0.931626 1.579411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533008 0.000000 3 C 2.563681 1.539692 0.000000 4 C 3.057508 2.597620 1.530133 0.000000 5 H 4.091334 3.530700 2.172354 1.092655 0.000000 6 H 2.814849 2.926984 2.186975 1.091564 1.760030 7 H 3.324822 2.842809 2.181978 1.094381 1.763275 8 H 1.093084 2.174824 3.509100 4.084378 5.140859 9 H 1.091214 2.190834 2.857477 2.770390 3.825293 10 H 1.095402 2.180634 2.820121 3.350310 4.244872 11 H 2.879726 2.156067 1.097603 2.152057 2.513471 12 H 3.487745 2.151232 1.095224 2.155971 2.452152 13 C 2.526231 1.532225 2.523297 3.925435 4.694947 14 H 2.776051 2.182344 3.483927 4.762694 5.626854 15 H 2.793290 2.177156 2.814817 4.231067 4.903189 16 H 3.485647 2.182693 2.743390 4.211516 4.818730 17 H 2.134203 1.098667 2.139175 2.863718 3.810320 6 7 8 9 10 6 H 0.000000 7 H 1.764879 0.000000 8 H 3.860555 4.202247 0.000000 9 H 2.323474 2.849543 1.761670 0.000000 10 H 2.913417 3.902647 1.764852 1.766738 0.000000 11 H 2.492682 3.073943 3.842060 3.324061 2.707415 12 H 3.075412 2.557926 4.309016 3.817554 3.828272 13 C 4.295882 4.270971 2.727622 3.486494 2.833293 14 H 5.046139 4.963726 2.525930 3.757346 3.197267 15 H 4.452115 4.805224 3.071121 3.822000 2.659315 16 H 4.807089 4.502291 3.742680 4.339382 3.832795 17 H 3.344439 2.679492 2.498717 2.467431 3.059095 11 12 13 14 15 11 H 0.000000 12 H 1.749811 0.000000 13 C 2.698913 2.737977 0.000000 14 H 3.732534 3.721300 1.093038 0.000000 15 H 2.541016 3.161416 1.094716 1.765897 0.000000 16 H 2.979038 2.504512 1.093348 1.766670 1.766041 17 H 3.039918 2.422199 2.138689 2.479050 3.060587 16 17 16 H 0.000000 17 H 2.498898 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3162927 3.3706700 2.5532667 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2228465623 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000089 -0.000124 0.000100 Rot= 1.000000 0.000045 0.000002 -0.000005 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.833102761 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340720 -0.001663961 0.000339706 2 6 0.000425691 0.002906548 0.000022851 3 6 0.000047504 -0.002631487 -0.001442340 4 6 -0.000124156 0.001395516 0.001091807 5 1 -0.000003193 -0.000005094 0.000003701 6 1 -0.000003354 -0.000001859 0.000004003 7 1 0.000000989 -0.000003294 0.000005846 8 1 -0.000003181 0.000002590 -0.000011179 9 1 -0.000001003 0.000001609 -0.000006797 10 1 0.000004073 0.000004875 0.000003439 11 1 -0.000000619 -0.000004775 0.000006682 12 1 0.000007563 0.000003456 -0.000006523 13 6 0.000004345 -0.000003755 0.000006701 14 1 0.000000698 0.000000650 -0.000007649 15 1 -0.000002486 0.000000474 -0.000000666 16 1 -0.000000858 0.000007265 -0.000005441 17 1 -0.000011294 -0.000008757 -0.000004140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906548 RMS 0.000683033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001526617 RMS 0.000292853 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 14 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.39D-07 DEPred=-7.95D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.16D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00281 0.00300 0.00348 0.01592 0.03679 Eigenvalues --- 0.04257 0.04667 0.04923 0.05283 0.05368 Eigenvalues --- 0.05416 0.05456 0.05526 0.05541 0.08078 Eigenvalues --- 0.11863 0.12250 0.13065 0.14762 0.15260 Eigenvalues --- 0.15849 0.16069 0.16311 0.16360 0.16712 Eigenvalues --- 0.17343 0.18793 0.22482 0.27135 0.27418 Eigenvalues --- 0.29678 0.31866 0.34240 0.34447 0.34514 Eigenvalues --- 0.34727 0.34792 0.34835 0.34992 0.35018 Eigenvalues --- 0.35189 0.35439 0.35681 0.357401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.00475159D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16779 -0.16779 Iteration 1 RMS(Cart)= 0.00032048 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89697 -0.00001 0.00001 -0.00006 -0.00005 2.89691 R2 2.06563 0.00001 0.00000 0.00002 0.00002 2.06565 R3 2.06209 0.00000 0.00001 0.00001 0.00001 2.06211 R4 2.07001 -0.00001 0.00003 -0.00004 -0.00002 2.06999 R5 2.90960 0.00001 -0.00004 0.00007 0.00003 2.90963 R6 2.89549 -0.00001 -0.00003 0.00002 -0.00002 2.89547 R7 2.07618 -0.00001 0.00001 -0.00003 -0.00002 2.07616 R8 2.89153 0.00002 0.00002 0.00005 0.00007 2.89160 R9 2.07417 0.00000 0.00003 -0.00001 0.00001 2.07418 R10 2.06967 -0.00001 -0.00003 0.00001 -0.00002 2.06966 R11 2.06482 -0.00000 0.00000 -0.00001 -0.00001 2.06481 R12 2.06276 -0.00000 0.00000 -0.00001 -0.00001 2.06275 R13 2.06808 -0.00000 -0.00003 0.00001 -0.00002 2.06806 R14 2.06554 0.00000 0.00001 -0.00001 0.00000 2.06554 R15 2.06871 -0.00000 0.00001 -0.00001 0.00000 2.06872 R16 2.06613 -0.00000 -0.00000 -0.00001 -0.00001 2.06612 A1 1.93217 0.00001 -0.00002 0.00009 0.00007 1.93223 A2 1.95657 0.00001 0.00001 0.00003 0.00004 1.95660 A3 1.93781 -0.00001 0.00015 -0.00017 -0.00002 1.93779 A4 1.87647 -0.00001 -0.00009 0.00001 -0.00008 1.87639 A5 1.87616 -0.00000 -0.00001 0.00002 0.00002 1.87618 A6 1.88142 -0.00000 -0.00005 0.00003 -0.00002 1.88140 A7 1.97387 0.00018 -0.00016 0.00011 -0.00005 1.97382 A8 1.93742 -0.00067 0.00011 -0.00006 0.00005 1.93747 A9 1.87147 0.00050 -0.00001 -0.00003 -0.00004 1.87144 A10 1.92775 0.00002 0.00001 -0.00003 -0.00003 1.92772 A11 1.87034 0.00001 0.00013 0.00000 0.00013 1.87048 A12 1.87834 -0.00002 -0.00007 0.00001 -0.00007 1.87828 A13 2.01754 -0.00001 0.00003 -0.00007 -0.00004 2.01750 A14 1.89392 -0.00002 0.00005 -0.00005 0.00000 1.89392 A15 1.88977 0.00003 0.00007 0.00003 0.00010 1.88987 A16 1.89981 0.00062 -0.00021 0.00024 0.00003 1.89984 A17 1.90752 -0.00062 0.00006 -0.00015 -0.00008 1.90744 A18 1.84784 -0.00000 -0.00000 -0.00000 -0.00000 1.84784 A19 1.93271 -0.00001 -0.00001 -0.00005 -0.00007 1.93264 A20 1.95434 -0.00000 -0.00004 0.00002 -0.00003 1.95431 A21 1.94431 -0.00000 -0.00003 0.00001 -0.00002 1.94429 A22 1.87403 0.00000 0.00002 0.00000 0.00002 1.87405 A23 1.87554 0.00000 0.00005 -0.00001 0.00004 1.87558 A24 1.87938 0.00000 0.00003 0.00004 0.00006 1.87944 A25 1.94366 -0.00001 0.00006 -0.00010 -0.00004 1.94361 A26 1.93466 0.00000 -0.00004 0.00009 0.00005 1.93470 A27 1.94382 -0.00001 0.00002 -0.00006 -0.00004 1.94378 A28 1.87870 0.00000 -0.00004 0.00002 -0.00001 1.87868 A29 1.88161 0.00001 -0.00001 0.00002 0.00001 1.88162 A30 1.87853 0.00000 -0.00000 0.00004 0.00004 1.87857 D1 3.10917 -0.00026 0.00019 -0.00036 -0.00017 3.10900 D2 0.93108 0.00009 0.00022 -0.00035 -0.00013 0.93095 D3 -1.11610 0.00018 0.00025 -0.00031 -0.00006 -1.11615 D4 -1.07878 -0.00026 0.00007 -0.00027 -0.00020 -1.07898 D5 3.02632 0.00009 0.00010 -0.00026 -0.00016 3.02616 D6 0.97914 0.00018 0.00014 -0.00022 -0.00009 0.97905 D7 1.02670 -0.00027 0.00011 -0.00033 -0.00022 1.02648 D8 -1.15139 0.00008 0.00014 -0.00033 -0.00018 -1.15157 D9 3.08462 0.00018 0.00018 -0.00028 -0.00011 3.08451 D10 0.90757 0.00153 0.00000 0.00000 0.00000 0.90757 D11 -1.23157 0.00073 0.00022 -0.00023 -0.00001 -1.23159 D12 3.05359 0.00073 0.00016 -0.00022 -0.00006 3.05353 D13 3.09089 0.00080 0.00003 -0.00002 0.00001 3.09090 D14 0.95175 0.00001 0.00024 -0.00025 -0.00001 0.95174 D15 -1.04628 0.00000 0.00019 -0.00024 -0.00005 -1.04633 D16 -1.15101 0.00080 0.00002 -0.00003 -0.00001 -1.15102 D17 2.99303 0.00000 0.00024 -0.00026 -0.00003 2.99301 D18 0.99501 0.00000 0.00018 -0.00025 -0.00007 0.99494 D19 -1.01878 -0.00015 0.00044 0.00002 0.00046 -1.01831 D20 1.07236 -0.00015 0.00041 0.00004 0.00045 1.07281 D21 -3.11980 -0.00015 0.00040 0.00011 0.00051 -3.11929 D22 3.06052 0.00008 0.00057 -0.00005 0.00052 3.06104 D23 -1.13153 0.00008 0.00054 -0.00004 0.00050 -1.13102 D24 0.95951 0.00009 0.00053 0.00004 0.00056 0.96007 D25 1.02420 0.00007 0.00045 -0.00004 0.00041 1.02461 D26 3.11533 0.00007 0.00042 -0.00002 0.00039 3.11573 D27 -1.07682 0.00007 0.00041 0.00005 0.00045 -1.07636 D28 3.04881 -0.00030 0.00046 0.00020 0.00065 3.04946 D29 -1.14335 -0.00030 0.00044 0.00017 0.00061 -1.14274 D30 0.96252 -0.00030 0.00042 0.00024 0.00066 0.96318 D31 -1.09836 0.00015 0.00037 0.00028 0.00065 -1.09771 D32 0.99266 0.00015 0.00036 0.00025 0.00061 0.99327 D33 3.09854 0.00015 0.00034 0.00032 0.00066 3.09919 D34 0.91220 0.00015 0.00029 0.00033 0.00062 0.91282 D35 3.00322 0.00015 0.00027 0.00030 0.00058 3.00380 D36 -1.17408 0.00015 0.00026 0.00037 0.00062 -1.17346 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001088 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-2.202719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5322 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0976 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0944 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.7049 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.103 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0285 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5137 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4963 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7976 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0945 -DE/DX = 0.0002 ! ! A8 A(1,2,13) 111.006 -DE/DX = -0.0007 ! ! A9 A(1,2,17) 107.2274 -DE/DX = 0.0005 ! ! A10 A(3,2,13) 110.4517 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.1628 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.6212 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.5965 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.5138 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.276 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.8511 -DE/DX = 0.0006 ! ! A17 A(4,3,12) 109.2929 -DE/DX = -0.0006 ! ! A18 A(11,3,12) 105.8734 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.736 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9755 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4008 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.374 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4603 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6807 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3633 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8477 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3725 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6413 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8082 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6319 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.1421 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) 53.3471 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -63.9476 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.8096 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 173.3954 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 56.1007 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.8253 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -65.9697 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 176.7356 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 51.9999 -DE/DX = 0.0015 ! ! D11 D(1,2,3,11) -70.5638 -DE/DX = 0.0007 ! ! D12 D(1,2,3,12) 174.9576 -DE/DX = 0.0007 ! ! D13 D(13,2,3,4) 177.0951 -DE/DX = 0.0008 ! ! D14 D(13,2,3,11) 54.5314 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -59.9472 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -65.9481 -DE/DX = 0.0008 ! ! D17 D(17,2,3,11) 171.4882 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 57.0096 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.3717 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 61.4415 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -178.7511 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 175.3551 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -64.8317 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 54.9757 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 58.6823 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 178.4955 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -61.6971 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 174.6838 -DE/DX = -0.0003 ! ! D29 D(2,3,4,6) -65.5092 -DE/DX = -0.0003 ! ! D30 D(2,3,4,7) 55.1485 -DE/DX = -0.0003 ! ! D31 D(11,3,4,5) -62.9316 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 56.8753 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) 177.5331 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 52.2652 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 172.0721 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -67.2701 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983661 RMS(Int)= 0.00630344 Iteration 2 RMS(Cart)= 0.00005535 RMS(Int)= 0.00630334 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00630334 Iteration 1 RMS(Cart)= 0.00656415 RMS(Int)= 0.00421302 Iteration 2 RMS(Cart)= 0.00438270 RMS(Int)= 0.00465650 Iteration 3 RMS(Cart)= 0.00292701 RMS(Int)= 0.00535716 Iteration 4 RMS(Cart)= 0.00195523 RMS(Int)= 0.00594544 Iteration 5 RMS(Cart)= 0.00130627 RMS(Int)= 0.00637710 Iteration 6 RMS(Cart)= 0.00087280 RMS(Int)= 0.00667932 Iteration 7 RMS(Cart)= 0.00058321 RMS(Int)= 0.00688658 Iteration 8 RMS(Cart)= 0.00038972 RMS(Int)= 0.00702725 Iteration 9 RMS(Cart)= 0.00026044 RMS(Int)= 0.00712215 Iteration 10 RMS(Cart)= 0.00017404 RMS(Int)= 0.00718596 Iteration 11 RMS(Cart)= 0.00011631 RMS(Int)= 0.00722877 Iteration 12 RMS(Cart)= 0.00007773 RMS(Int)= 0.00725745 Iteration 13 RMS(Cart)= 0.00005195 RMS(Int)= 0.00727665 Iteration 14 RMS(Cart)= 0.00003472 RMS(Int)= 0.00728950 Iteration 15 RMS(Cart)= 0.00002320 RMS(Int)= 0.00729809 Iteration 16 RMS(Cart)= 0.00001551 RMS(Int)= 0.00730383 Iteration 17 RMS(Cart)= 0.00001036 RMS(Int)= 0.00730767 Iteration 18 RMS(Cart)= 0.00000692 RMS(Int)= 0.00731024 Iteration 19 RMS(Cart)= 0.00000463 RMS(Int)= 0.00731196 Iteration 20 RMS(Cart)= 0.00000309 RMS(Int)= 0.00731310 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00731387 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00731438 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00731472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146908 -0.387011 -0.115699 2 6 0 0.090680 -0.114733 1.374142 3 6 0 1.544796 -0.354574 1.819970 4 6 0 2.609736 0.430296 1.050889 5 1 0 3.595898 0.284753 1.498322 6 1 0 2.675367 0.115450 0.007732 7 1 0 2.399616 1.504296 1.061410 8 1 0 -1.200408 -0.246376 -0.371134 9 1 0 0.437213 0.278862 -0.753098 10 1 0 0.119961 -1.417443 -0.374417 11 1 0 1.750597 -1.431538 1.769346 12 1 0 1.630189 -0.082516 2.877419 13 6 0 -0.873135 -0.969525 2.203654 14 1 0 -1.914573 -0.753050 1.952075 15 1 0 -0.702828 -2.035662 2.022636 16 1 0 -0.743643 -0.790549 3.274448 17 1 0 -0.141127 0.939700 1.577862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533039 0.000000 3 C 2.570939 1.539720 0.000000 4 C 3.102902 2.597535 1.530230 0.000000 5 H 4.130971 3.530093 2.172375 1.092655 0.000000 6 H 2.869309 2.932689 2.187080 1.091609 1.760084 7 H 3.383402 2.837295 2.182093 1.094412 1.763312 8 H 1.093110 2.174908 3.514084 4.122770 5.175086 9 H 1.091266 2.190924 2.872047 2.827923 3.878944 10 H 1.095420 2.180681 2.824036 3.412420 4.299623 11 H 2.871403 2.155339 1.097620 2.172723 2.534609 12 H 3.494215 2.151968 1.095219 2.135111 2.429158 13 C 2.499225 1.532220 2.524236 3.926672 4.694993 14 H 2.744870 2.182314 3.484748 4.762543 5.625674 15 H 2.756732 2.177193 2.814062 4.242443 4.913072 16 H 3.465838 2.182656 2.746367 4.204739 4.810666 17 H 2.151358 1.098666 2.139181 2.846830 3.794817 6 7 8 9 10 6 H 0.000000 7 H 1.764984 0.000000 8 H 3.911022 4.251731 0.000000 9 H 2.369577 2.940264 1.761697 0.000000 10 H 3.004313 3.974291 1.764875 1.766776 0.000000 11 H 2.520249 3.088936 3.833366 3.318609 2.693490 12 H 3.060505 2.531379 4.311870 3.838545 3.825866 13 C 4.311741 4.258569 2.694361 3.466678 2.798807 14 H 5.059873 4.949861 2.482750 3.730107 3.161220 15 H 4.483227 4.804209 3.029730 3.789645 2.608647 16 H 4.814758 4.477045 3.714166 4.331187 3.801713 17 H 3.328263 2.653464 2.515440 2.490895 3.071756 11 12 13 14 15 11 H 0.000000 12 H 1.749911 0.000000 13 C 2.699268 2.739958 0.000000 14 H 3.731918 3.724407 1.093045 0.000000 15 H 2.539373 3.160443 1.094724 1.765899 0.000000 16 H 2.982857 2.508788 1.093344 1.766679 1.766071 17 H 3.039418 2.423083 2.138362 2.480030 3.060411 16 17 16 H 0.000000 17 H 2.497037 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3602570 3.3423627 2.5480056 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1347227295 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.12D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004238 -0.004526 -0.005406 Rot= 1.000000 0.000841 0.000342 -0.000290 Ang= 0.11 deg. 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. SCF Done: E(RB3LYP) = -197.833082988 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002006390 0.001529604 -0.000715199 2 6 -0.001658905 -0.000980961 0.000647087 3 6 -0.000569609 0.000559777 0.000639894 4 6 -0.000069372 -0.001103292 -0.001175578 5 1 0.000007900 -0.000050158 -0.000087687 6 1 0.000191639 0.000249277 -0.000436697 7 1 -0.000357923 -0.000326767 0.000238020 8 1 0.000174531 0.000120491 0.000054071 9 1 0.000211864 -0.000011964 -0.000615608 10 1 0.000093668 0.000191887 0.000434165 11 1 0.001575091 0.000821181 -0.001232087 12 1 -0.001691463 -0.001237028 0.000857005 13 6 0.000368485 0.000474108 0.002903601 14 1 0.000115779 0.000041385 -0.000024353 15 1 0.000055499 0.000089284 -0.000026324 16 1 -0.000263036 -0.000233270 0.000286064 17 1 -0.000190540 -0.000133552 -0.001746375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903601 RMS 0.000861893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003630262 RMS 0.000832664 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 15 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.00300 0.00348 0.01586 0.03708 Eigenvalues --- 0.04238 0.04602 0.04972 0.05281 0.05368 Eigenvalues --- 0.05416 0.05454 0.05528 0.05541 0.08068 Eigenvalues --- 0.11883 0.12261 0.13068 0.14749 0.15260 Eigenvalues --- 0.15849 0.16071 0.16274 0.16356 0.16709 Eigenvalues --- 0.17351 0.18670 0.22508 0.27142 0.27423 Eigenvalues --- 0.29694 0.31863 0.34241 0.34448 0.34514 Eigenvalues --- 0.34727 0.34792 0.34835 0.34992 0.35019 Eigenvalues --- 0.35189 0.35440 0.35678 0.357401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.50712593D-04 EMin= 2.81097117D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02354442 RMS(Int)= 0.00027967 Iteration 2 RMS(Cart)= 0.00032314 RMS(Int)= 0.00006210 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006210 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89702 0.00011 0.00000 -0.00039 -0.00039 2.89664 R2 2.06568 -0.00016 0.00000 0.00015 0.00015 2.06583 R3 2.06219 0.00047 0.00000 0.00029 0.00029 2.06249 R4 2.07004 -0.00026 0.00000 -0.00044 -0.00044 2.06960 R5 2.90965 -0.00104 0.00000 -0.00134 -0.00134 2.90831 R6 2.89548 0.00132 0.00000 0.00050 0.00050 2.89598 R7 2.07618 -0.00041 0.00000 -0.00042 -0.00042 2.07576 R8 2.89172 -0.00005 0.00000 0.00061 0.00061 2.89232 R9 2.07420 -0.00045 0.00000 -0.00022 -0.00022 2.07399 R10 2.06966 0.00039 0.00000 0.00023 0.00023 2.06990 R11 2.06482 -0.00002 0.00000 -0.00011 -0.00011 2.06471 R12 2.06284 0.00036 0.00000 0.00008 0.00008 2.06293 R13 2.06814 -0.00025 0.00000 -0.00031 -0.00031 2.06783 R14 2.06556 -0.00010 0.00000 -0.00003 -0.00003 2.06553 R15 2.06873 -0.00007 0.00000 0.00001 0.00001 2.06873 R16 2.06612 0.00021 0.00000 -0.00016 -0.00016 2.06596 A1 1.93222 -0.00005 0.00000 0.00208 0.00208 1.93430 A2 1.95660 0.00073 0.00000 0.00085 0.00085 1.95745 A3 1.93782 -0.00071 0.00000 -0.00274 -0.00274 1.93508 A4 1.87641 -0.00021 0.00000 -0.00084 -0.00084 1.87557 A5 1.87615 0.00031 0.00000 0.00071 0.00071 1.87686 A6 1.88139 -0.00006 0.00000 -0.00006 -0.00006 1.88133 A7 1.98241 -0.00235 0.00000 -0.01184 -0.01199 1.97042 A8 1.90663 0.00363 0.00000 0.02767 0.02773 1.93436 A9 1.89437 -0.00093 0.00000 -0.01862 -0.01871 1.87566 A10 1.92880 -0.00110 0.00000 -0.00117 -0.00113 1.92767 A11 1.87032 0.00141 0.00000 0.00259 0.00241 1.87274 A12 1.87791 -0.00068 0.00000 0.00084 0.00097 1.87888 A13 2.01731 -0.00123 0.00000 -0.00321 -0.00333 2.01398 A14 1.89289 0.00161 0.00000 0.00259 0.00241 1.89530 A15 1.89073 -0.00093 0.00000 -0.00072 -0.00081 1.88993 A16 1.92793 -0.00129 0.00000 -0.02192 -0.02191 1.90602 A17 1.87925 0.00208 0.00000 0.02367 0.02372 1.90297 A18 1.84797 -0.00018 0.00000 0.00041 0.00056 1.84853 A19 1.93262 0.00010 0.00000 0.00044 0.00044 1.93306 A20 1.95432 0.00066 0.00000 0.00091 0.00091 1.95523 A21 1.94432 -0.00083 0.00000 -0.00213 -0.00213 1.94219 A22 1.87406 -0.00022 0.00000 -0.00031 -0.00031 1.87374 A23 1.87555 0.00028 0.00000 0.00072 0.00072 1.87627 A24 1.87945 0.00002 0.00000 0.00042 0.00042 1.87987 A25 1.94361 -0.00020 0.00000 -0.00082 -0.00082 1.94279 A26 1.93471 -0.00020 0.00000 0.00072 0.00072 1.93543 A27 1.94377 0.00064 0.00000 -0.00010 -0.00010 1.94367 A28 1.87868 0.00011 0.00000 -0.00046 -0.00046 1.87822 A29 1.88162 -0.00018 0.00000 0.00021 0.00021 1.88183 A30 1.87857 -0.00018 0.00000 0.00046 0.00046 1.87904 D1 3.09688 -0.00005 0.00000 0.01277 0.01267 3.10956 D2 0.93491 0.00029 0.00000 0.00171 0.00167 0.93658 D3 -1.10802 -0.00038 0.00000 -0.00416 -0.00403 -1.11205 D4 -1.09107 0.00014 0.00000 0.01371 0.01362 -1.07746 D5 3.03014 0.00048 0.00000 0.00265 0.00261 3.03275 D6 0.98721 -0.00019 0.00000 -0.00322 -0.00309 0.98412 D7 1.01439 0.00006 0.00000 0.01230 0.01220 1.02660 D8 -1.14758 0.00040 0.00000 0.00124 0.00120 -1.14638 D9 3.09268 -0.00027 0.00000 -0.00463 -0.00450 3.08818 D10 0.97738 -0.00171 0.00000 0.00000 0.00000 0.97738 D11 -1.19794 -0.00040 0.00000 0.02944 0.02946 -1.16848 D12 3.08709 -0.00054 0.00000 0.02799 0.02798 3.11507 D13 3.12726 0.00050 0.00000 0.02679 0.02676 -3.12917 D14 0.95193 0.00181 0.00000 0.05623 0.05622 1.00815 D15 -1.04622 0.00167 0.00000 0.05478 0.05474 -0.99149 D16 -1.11461 -0.00009 0.00000 0.02866 0.02870 -1.08591 D17 2.99325 0.00122 0.00000 0.05811 0.05816 3.05141 D18 0.99510 0.00109 0.00000 0.05666 0.05668 1.05178 D19 -1.02531 -0.00048 0.00000 0.01328 0.01328 -1.01203 D20 1.06581 -0.00062 0.00000 0.01264 0.01264 1.07846 D21 -3.12628 -0.00055 0.00000 0.01364 0.01364 -3.11264 D22 3.06462 0.00070 0.00000 0.00953 0.00947 3.07409 D23 -1.12744 0.00056 0.00000 0.00889 0.00883 -1.11861 D24 0.96365 0.00063 0.00000 0.00989 0.00983 0.97348 D25 1.02800 -0.00001 0.00000 0.00657 0.00663 1.03463 D26 3.11912 -0.00014 0.00000 0.00593 0.00599 3.12511 D27 -1.07297 -0.00008 0.00000 0.00693 0.00699 -1.06598 D28 3.03553 -0.00028 0.00000 0.01750 0.01747 3.05300 D29 -1.15667 -0.00005 0.00000 0.01801 0.01798 -1.13869 D30 0.94928 -0.00015 0.00000 0.01769 0.01767 0.96695 D31 -1.09060 -0.00011 0.00000 0.00049 0.00059 -1.09001 D32 1.00038 0.00012 0.00000 0.00101 0.00110 1.00148 D33 3.10633 0.00002 0.00000 0.00069 0.00079 3.10712 D34 0.91963 0.00017 0.00000 0.00273 0.00266 0.92229 D35 3.01061 0.00040 0.00000 0.00324 0.00317 3.01378 D36 -1.16662 0.00029 0.00000 0.00293 0.00286 -1.16377 Item Value Threshold Converged? Maximum Force 0.002875 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.082638 0.001800 NO RMS Displacement 0.023575 0.001200 NO Predicted change in Energy=-2.808667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132700 -0.389316 -0.121269 2 6 0 0.086098 -0.124510 1.372580 3 6 0 1.540498 -0.362311 1.816127 4 6 0 2.598874 0.435651 1.050827 5 1 0 3.589859 0.278833 1.483412 6 1 0 2.652010 0.143071 0.000455 7 1 0 2.390056 1.509174 1.087163 8 1 0 -1.181364 -0.241919 -0.392635 9 1 0 0.464425 0.274700 -0.748742 10 1 0 0.132733 -1.420430 -0.377745 11 1 0 1.762447 -1.433538 1.728213 12 1 0 1.617389 -0.126246 2.882962 13 6 0 -0.876243 -0.962462 2.221255 14 1 0 -1.917798 -0.753417 1.964008 15 1 0 -0.704604 -2.032235 2.064558 16 1 0 -0.747581 -0.758604 3.287604 17 1 0 -0.142669 0.933940 1.556781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532834 0.000000 3 C 2.560044 1.539014 0.000000 4 C 3.084782 2.594485 1.530551 0.000000 5 H 4.108390 3.528642 2.172935 1.092599 0.000000 6 H 2.837757 2.922025 2.188043 1.091653 1.759873 7 H 3.380662 2.838770 2.180732 1.094247 1.763598 8 H 1.093189 2.176288 3.507372 4.102790 5.153185 9 H 1.091421 2.191463 2.853467 2.796467 3.840686 10 H 1.095185 2.178353 2.813271 3.401133 4.278215 11 H 2.846501 2.156427 1.097506 2.156926 2.516263 12 H 3.486750 2.150839 1.095343 2.153081 2.452238 13 C 2.523642 1.532485 2.522885 3.924418 4.693751 14 H 2.769029 2.181951 3.483482 4.759003 5.624127 15 H 2.793581 2.177948 2.809065 4.246302 4.911332 16 H 3.483513 2.182753 2.749108 4.198592 4.810901 17 H 2.137044 1.098445 2.140228 2.832020 3.790292 6 7 8 9 10 6 H 0.000000 7 H 1.765161 0.000000 8 H 3.872660 4.243958 0.000000 9 H 2.316064 2.933007 1.761344 0.000000 10 H 2.989035 3.977945 1.765208 1.766670 0.000000 11 H 2.502432 3.076425 3.818898 3.276926 2.662931 12 H 3.074381 2.548824 4.309982 3.831366 3.809374 13 C 4.313088 4.250160 2.728499 3.485520 2.825344 14 H 5.053946 4.944268 2.521454 3.753802 3.183298 15 H 4.501037 4.803520 3.077391 3.821419 2.653354 16 H 4.814102 4.453035 3.741563 4.339213 3.827238 17 H 3.295126 2.639343 2.502350 2.473580 3.059623 11 12 13 14 15 11 H 0.000000 12 H 1.750286 0.000000 13 C 2.725379 2.712069 0.000000 14 H 3.749982 3.706126 1.093029 0.000000 15 H 2.560841 3.113556 1.094727 1.765595 0.000000 16 H 3.031085 2.481269 1.093257 1.766732 1.766302 17 H 3.043650 2.445517 2.139158 2.482759 3.061340 16 17 16 H 0.000000 17 H 2.495269 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3111925 3.3590172 2.5518710 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1748894709 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.17D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001673 -0.005618 0.000437 Rot= 1.000000 0.000716 0.000110 -0.000231 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833367417 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209054 -0.001036423 0.000064965 2 6 0.000249438 0.001734868 0.000163814 3 6 0.000040636 -0.001305640 -0.001008924 4 6 -0.000167285 0.000567513 0.000836050 5 1 0.000047902 0.000033294 -0.000017432 6 1 -0.000000389 0.000025118 -0.000031737 7 1 -0.000009344 -0.000008992 -0.000017634 8 1 0.000055876 -0.000008501 0.000070302 9 1 0.000034321 -0.000028783 0.000043808 10 1 -0.000024245 -0.000073383 -0.000086995 11 1 0.000098546 0.000086541 -0.000104020 12 1 -0.000069252 -0.000069159 0.000033631 13 6 -0.000075294 0.000074920 -0.000000027 14 1 -0.000036668 -0.000022647 0.000030375 15 1 0.000033351 0.000014312 -0.000006092 16 1 -0.000009078 -0.000035029 0.000023002 17 1 0.000040540 0.000051992 0.000006916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734868 RMS 0.000398183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899317 RMS 0.000179431 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 15 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-04 DEPred=-2.81D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.0735D+00 4.3197D-01 Trust test= 1.01D+00 RLast= 1.44D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00300 0.00348 0.01569 0.03690 Eigenvalues --- 0.04250 0.04656 0.04925 0.05286 0.05367 Eigenvalues --- 0.05412 0.05458 0.05531 0.05541 0.08058 Eigenvalues --- 0.11767 0.12244 0.13063 0.14790 0.15349 Eigenvalues --- 0.15850 0.16072 0.16315 0.16349 0.16676 Eigenvalues --- 0.17385 0.18737 0.22487 0.27055 0.27397 Eigenvalues --- 0.29731 0.31887 0.34237 0.34446 0.34513 Eigenvalues --- 0.34730 0.34792 0.34834 0.34999 0.35016 Eigenvalues --- 0.35186 0.35455 0.35670 0.357361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.67798073D-06 EMin= 2.81528751D-03 Quartic linear search produced a step of 0.03401. Iteration 1 RMS(Cart)= 0.00155160 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89664 0.00013 -0.00001 0.00048 0.00046 2.89710 R2 2.06583 -0.00007 0.00001 -0.00020 -0.00020 2.06563 R3 2.06249 -0.00002 0.00001 -0.00013 -0.00012 2.06236 R4 2.06960 0.00008 -0.00002 0.00027 0.00025 2.06985 R5 2.90831 -0.00004 -0.00005 -0.00019 -0.00023 2.90808 R6 2.89598 0.00006 0.00002 0.00002 0.00003 2.89601 R7 2.07576 0.00004 -0.00001 0.00017 0.00015 2.07591 R8 2.89232 -0.00015 0.00002 -0.00052 -0.00050 2.89182 R9 2.07399 -0.00006 -0.00001 -0.00009 -0.00009 2.07389 R10 2.06990 0.00001 0.00001 0.00001 0.00002 2.06992 R11 2.06471 0.00003 -0.00000 0.00008 0.00008 2.06479 R12 2.06293 0.00002 0.00000 0.00005 0.00005 2.06298 R13 2.06783 -0.00001 -0.00001 0.00007 0.00006 2.06788 R14 2.06553 0.00002 -0.00000 0.00005 0.00005 2.06557 R15 2.06873 -0.00001 0.00000 -0.00004 -0.00004 2.06869 R16 2.06596 0.00002 -0.00001 0.00005 0.00004 2.06600 A1 1.93430 -0.00009 0.00007 -0.00063 -0.00056 1.93374 A2 1.95745 -0.00005 0.00003 -0.00049 -0.00046 1.95699 A3 1.93508 0.00013 -0.00009 0.00095 0.00086 1.93594 A4 1.87557 0.00007 -0.00003 0.00041 0.00038 1.87595 A5 1.87686 -0.00002 0.00002 -0.00023 -0.00020 1.87665 A6 1.88133 -0.00003 -0.00000 0.00000 -0.00000 1.88133 A7 1.97042 0.00003 -0.00041 -0.00002 -0.00043 1.96999 A8 1.93436 -0.00041 0.00094 -0.00051 0.00044 1.93480 A9 1.87566 0.00035 -0.00064 0.00043 -0.00021 1.87545 A10 1.92767 0.00009 -0.00004 0.00061 0.00057 1.92824 A11 1.87274 -0.00003 0.00008 -0.00067 -0.00059 1.87214 A12 1.87888 -0.00002 0.00003 0.00015 0.00019 1.87907 A13 2.01398 0.00005 -0.00011 0.00043 0.00031 2.01429 A14 1.89530 0.00005 0.00008 -0.00008 -0.00001 1.89530 A15 1.88993 -0.00006 -0.00003 0.00008 0.00005 1.88997 A16 1.90602 0.00025 -0.00075 -0.00107 -0.00181 1.90420 A17 1.90297 -0.00031 0.00081 0.00054 0.00135 1.90432 A18 1.84853 0.00002 0.00002 0.00009 0.00011 1.84864 A19 1.93306 0.00008 0.00002 0.00061 0.00063 1.93369 A20 1.95523 0.00002 0.00003 -0.00008 -0.00004 1.95519 A21 1.94219 -0.00002 -0.00007 0.00017 0.00010 1.94229 A22 1.87374 -0.00003 -0.00001 -0.00003 -0.00004 1.87370 A23 1.87627 -0.00002 0.00002 -0.00024 -0.00022 1.87606 A24 1.87987 -0.00002 0.00001 -0.00048 -0.00046 1.87941 A25 1.94279 0.00008 -0.00003 0.00056 0.00053 1.94332 A26 1.93543 -0.00007 0.00002 -0.00054 -0.00051 1.93491 A27 1.94367 0.00004 -0.00000 0.00009 0.00009 1.94376 A28 1.87822 -0.00000 -0.00002 0.00009 0.00008 1.87830 A29 1.88183 -0.00004 0.00001 0.00004 0.00005 1.88188 A30 1.87904 -0.00001 0.00002 -0.00026 -0.00024 1.87880 D1 3.10956 -0.00011 0.00043 0.00352 0.00395 3.11350 D2 0.93658 0.00006 0.00006 0.00312 0.00318 0.93976 D3 -1.11205 0.00010 -0.00014 0.00296 0.00283 -1.10922 D4 -1.07746 -0.00012 0.00046 0.00327 0.00373 -1.07373 D5 3.03275 0.00004 0.00009 0.00287 0.00296 3.03571 D6 0.98412 0.00009 -0.00011 0.00271 0.00261 0.98673 D7 1.02660 -0.00011 0.00042 0.00360 0.00401 1.03061 D8 -1.14638 0.00006 0.00004 0.00320 0.00324 -1.14314 D9 3.08818 0.00011 -0.00015 0.00304 0.00289 3.09107 D10 0.97738 0.00090 0.00000 0.00000 0.00000 0.97738 D11 -1.16848 0.00050 0.00100 0.00116 0.00217 -1.16632 D12 3.11507 0.00049 0.00095 0.00107 0.00202 3.11709 D13 -3.12917 0.00046 0.00091 -0.00021 0.00070 -3.12847 D14 1.00815 0.00006 0.00191 0.00096 0.00287 1.01101 D15 -0.99149 0.00004 0.00186 0.00086 0.00272 -0.98877 D16 -1.08591 0.00046 0.00098 -0.00009 0.00089 -1.08502 D17 3.05141 0.00007 0.00198 0.00108 0.00306 3.05447 D18 1.05178 0.00005 0.00193 0.00098 0.00291 1.05468 D19 -1.01203 -0.00012 0.00045 -0.00029 0.00016 -1.01187 D20 1.07846 -0.00012 0.00043 -0.00017 0.00026 1.07872 D21 -3.11264 -0.00015 0.00046 -0.00079 -0.00032 -3.11296 D22 3.07409 0.00007 0.00032 -0.00035 -0.00003 3.07406 D23 -1.11861 0.00007 0.00030 -0.00022 0.00008 -1.11854 D24 0.97348 0.00004 0.00033 -0.00084 -0.00051 0.97297 D25 1.03463 0.00007 0.00023 0.00004 0.00026 1.03489 D26 3.12511 0.00007 0.00020 0.00016 0.00037 3.12548 D27 -1.06598 0.00004 0.00024 -0.00046 -0.00022 -1.06620 D28 3.05300 -0.00020 0.00059 -0.00061 -0.00002 3.05298 D29 -1.13869 -0.00017 0.00061 -0.00028 0.00033 -1.13836 D30 0.96695 -0.00020 0.00060 -0.00083 -0.00023 0.96672 D31 -1.09001 0.00009 0.00002 -0.00125 -0.00123 -1.09124 D32 1.00148 0.00012 0.00004 -0.00092 -0.00088 1.00060 D33 3.10712 0.00009 0.00003 -0.00147 -0.00144 3.10568 D34 0.92229 0.00008 0.00009 -0.00144 -0.00135 0.92094 D35 3.01378 0.00011 0.00011 -0.00111 -0.00100 3.01278 D36 -1.16377 0.00007 0.00010 -0.00165 -0.00156 -1.16532 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006007 0.001800 NO RMS Displacement 0.001552 0.001200 NO Predicted change in Energy=-1.150923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132286 -0.389901 -0.121385 2 6 0 0.085998 -0.124916 1.372759 3 6 0 1.540457 -0.362043 1.816043 4 6 0 2.598504 0.436150 1.051057 5 1 0 3.589798 0.279980 1.483272 6 1 0 2.651551 0.143889 0.000564 7 1 0 2.389351 1.509643 1.087242 8 1 0 -1.180231 -0.239082 -0.393227 9 1 0 0.467604 0.272117 -0.748220 10 1 0 0.129743 -1.422008 -0.377939 11 1 0 1.763584 -1.432790 1.725889 12 1 0 1.616969 -0.128030 2.883368 13 6 0 -0.876590 -0.962329 2.221716 14 1 0 -1.918277 -0.753673 1.964580 15 1 0 -0.704571 -2.032062 2.065318 16 1 0 -0.747813 -0.758355 3.288051 17 1 0 -0.142361 0.933792 1.556468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533079 0.000000 3 C 2.559780 1.538890 0.000000 4 C 3.084509 2.594412 1.530287 0.000000 5 H 4.108232 3.528847 2.173183 1.092640 0.000000 6 H 2.837173 2.921855 2.187799 1.091681 1.759901 7 H 3.380488 2.838791 2.180592 1.094277 1.763515 8 H 1.093084 2.176023 3.506870 4.101309 5.152072 9 H 1.091356 2.191303 2.851074 2.793751 3.837671 10 H 1.095320 2.179289 2.815528 3.404345 4.281687 11 H 2.845059 2.156277 1.097457 2.155325 2.515452 12 H 3.486690 2.150772 1.095353 2.153851 2.453323 13 C 2.524239 1.532503 2.523298 3.924597 4.694385 14 H 2.770080 2.182363 3.484003 4.759361 5.624854 15 H 2.793900 2.177578 2.809138 4.246305 4.911814 16 H 3.484091 2.182849 2.749554 4.198669 4.811469 17 H 2.137160 1.098526 2.139730 2.831154 3.789702 6 7 8 9 10 6 H 0.000000 7 H 1.764908 0.000000 8 H 3.870955 4.241667 0.000000 9 H 2.312303 2.931468 1.761450 0.000000 10 H 2.992460 3.980849 1.765101 1.766725 0.000000 11 H 2.500230 3.075283 3.818591 3.272230 2.663765 12 H 3.074875 2.550415 4.309609 3.830090 3.810819 13 C 4.313353 4.250182 2.730056 3.485862 2.825281 14 H 5.054335 4.944489 2.523642 3.755524 3.182523 15 H 4.501281 4.803401 3.079849 3.820894 2.652875 16 H 4.814280 4.452996 3.742785 4.339424 3.827535 17 H 3.294045 2.638436 2.500823 2.474158 3.060354 11 12 13 14 15 11 H 0.000000 12 H 1.750329 0.000000 13 C 2.727214 2.711397 0.000000 14 H 3.751570 3.705882 1.093054 0.000000 15 H 2.562446 3.111927 1.094705 1.765647 0.000000 16 H 3.033534 2.480579 1.093280 1.766801 1.766148 17 H 3.043360 2.446093 2.139374 2.483540 3.061258 16 17 16 H 0.000000 17 H 2.495659 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3108897 3.3589127 2.5517519 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1738114462 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.17D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000034 -0.000424 0.000024 Rot= 1.000000 0.000059 0.000025 -0.000050 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.833368628 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253010 -0.001072623 0.000202870 2 6 0.000278230 0.001854286 0.000016555 3 6 0.000071236 -0.001619391 -0.000998795 4 6 -0.000124598 0.000842114 0.000794385 5 1 0.000000462 -0.000001378 -0.000000730 6 1 0.000004705 -0.000001068 -0.000001218 7 1 0.000004718 0.000003306 -0.000007256 8 1 0.000000038 0.000003433 0.000007025 9 1 0.000005805 -0.000006886 -0.000000095 10 1 -0.000004614 0.000005944 0.000006657 11 1 0.000013375 -0.000007308 0.000004951 12 1 0.000001224 -0.000007353 -0.000004679 13 6 0.000012186 0.000024699 -0.000015930 14 1 0.000000340 -0.000003060 0.000007489 15 1 0.000003118 -0.000014128 -0.000000102 16 1 -0.000013203 -0.000010123 0.000004868 17 1 -0.000000012 0.000009535 -0.000015993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854286 RMS 0.000437354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998118 RMS 0.000191573 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 15 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-06 DEPred=-1.15D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.0735D+00 3.8164D-02 Trust test= 1.05D+00 RLast= 1.27D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00280 0.00299 0.00324 0.01590 0.03690 Eigenvalues --- 0.04246 0.04632 0.04946 0.05286 0.05372 Eigenvalues --- 0.05410 0.05453 0.05529 0.05561 0.08056 Eigenvalues --- 0.11735 0.12229 0.13008 0.14792 0.15277 Eigenvalues --- 0.15707 0.16073 0.16201 0.16365 0.16816 Eigenvalues --- 0.17408 0.19298 0.22607 0.26833 0.27484 Eigenvalues --- 0.29691 0.31826 0.34274 0.34448 0.34522 Eigenvalues --- 0.34731 0.34796 0.34820 0.35012 0.35082 Eigenvalues --- 0.35169 0.35531 0.35727 0.357341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.75988137D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20995 -0.20995 Iteration 1 RMS(Cart)= 0.00041455 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89710 0.00001 0.00010 -0.00006 0.00004 2.89714 R2 2.06563 -0.00000 -0.00004 0.00003 -0.00001 2.06562 R3 2.06236 -0.00000 -0.00003 0.00001 -0.00001 2.06235 R4 2.06985 -0.00001 0.00005 -0.00006 -0.00001 2.06984 R5 2.90808 0.00003 -0.00005 0.00016 0.00011 2.90819 R6 2.89601 -0.00000 0.00001 -0.00003 -0.00002 2.89599 R7 2.07591 0.00001 0.00003 -0.00001 0.00003 2.07594 R8 2.89182 -0.00003 -0.00010 -0.00003 -0.00014 2.89169 R9 2.07389 0.00001 -0.00002 0.00004 0.00003 2.07392 R10 2.06992 -0.00001 0.00000 -0.00002 -0.00001 2.06990 R11 2.06479 -0.00000 0.00002 -0.00002 -0.00000 2.06479 R12 2.06298 0.00000 0.00001 0.00001 0.00002 2.06299 R13 2.06788 0.00000 0.00001 0.00000 0.00001 2.06790 R14 2.06557 -0.00000 0.00001 -0.00002 -0.00001 2.06557 R15 2.06869 0.00001 -0.00001 0.00005 0.00004 2.06873 R16 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 A1 1.93374 -0.00001 -0.00012 0.00002 -0.00010 1.93365 A2 1.95699 0.00001 -0.00010 0.00015 0.00005 1.95704 A3 1.93594 -0.00000 0.00018 -0.00021 -0.00003 1.93591 A4 1.87595 0.00001 0.00008 -0.00001 0.00007 1.87602 A5 1.87665 0.00001 -0.00004 0.00005 0.00000 1.87665 A6 1.88133 0.00000 -0.00000 0.00001 0.00001 1.88134 A7 1.96999 0.00015 -0.00009 0.00021 0.00012 1.97011 A8 1.93480 -0.00045 0.00009 -0.00016 -0.00007 1.93473 A9 1.87545 0.00032 -0.00004 -0.00008 -0.00013 1.87533 A10 1.92824 0.00001 0.00012 -0.00016 -0.00004 1.92820 A11 1.87214 -0.00001 -0.00012 0.00010 -0.00003 1.87212 A12 1.87907 0.00001 0.00004 0.00010 0.00014 1.87921 A13 2.01429 -0.00000 0.00007 -0.00008 -0.00002 2.01428 A14 1.89530 -0.00000 -0.00000 0.00012 0.00012 1.89541 A15 1.88997 0.00001 0.00001 -0.00003 -0.00002 1.88995 A16 1.90420 0.00040 -0.00038 0.00030 -0.00008 1.90412 A17 1.90432 -0.00040 0.00028 -0.00023 0.00005 1.90438 A18 1.84864 -0.00000 0.00002 -0.00008 -0.00006 1.84859 A19 1.93369 -0.00000 0.00013 -0.00012 0.00001 1.93370 A20 1.95519 0.00000 -0.00001 0.00001 0.00000 1.95519 A21 1.94229 0.00001 0.00002 0.00010 0.00012 1.94241 A22 1.87370 -0.00000 -0.00001 -0.00005 -0.00006 1.87365 A23 1.87606 -0.00000 -0.00005 0.00003 -0.00002 1.87604 A24 1.87941 -0.00001 -0.00010 0.00004 -0.00006 1.87935 A25 1.94332 0.00001 0.00011 -0.00005 0.00006 1.94339 A26 1.93491 -0.00001 -0.00011 0.00005 -0.00005 1.93486 A27 1.94376 0.00002 0.00002 0.00013 0.00015 1.94392 A28 1.87830 -0.00000 0.00002 -0.00003 -0.00002 1.87828 A29 1.88188 -0.00001 0.00001 -0.00008 -0.00007 1.88180 A30 1.87880 -0.00001 -0.00005 -0.00003 -0.00008 1.87871 D1 3.11350 -0.00017 0.00083 0.00018 0.00101 3.11451 D2 0.93976 0.00006 0.00067 0.00035 0.00102 0.94078 D3 -1.10922 0.00011 0.00059 0.00037 0.00096 -1.10825 D4 -1.07373 -0.00017 0.00078 0.00028 0.00107 -1.07266 D5 3.03571 0.00006 0.00062 0.00046 0.00108 3.03678 D6 0.98673 0.00012 0.00055 0.00047 0.00102 0.98775 D7 1.03061 -0.00017 0.00084 0.00025 0.00109 1.03170 D8 -1.14314 0.00006 0.00068 0.00042 0.00110 -1.14204 D9 3.09107 0.00012 0.00061 0.00044 0.00104 3.09212 D10 0.97738 0.00100 0.00000 0.00000 0.00000 0.97738 D11 -1.16632 0.00048 0.00046 -0.00042 0.00003 -1.16628 D12 3.11709 0.00048 0.00042 -0.00038 0.00005 3.11713 D13 -3.12847 0.00052 0.00015 -0.00017 -0.00003 -3.12850 D14 1.01101 -0.00000 0.00060 -0.00060 0.00000 1.01102 D15 -0.98877 -0.00000 0.00057 -0.00055 0.00002 -0.98875 D16 -1.08502 0.00052 0.00019 -0.00008 0.00011 -1.08491 D17 3.05447 0.00001 0.00064 -0.00051 0.00014 3.05461 D18 1.05468 0.00001 0.00061 -0.00046 0.00015 1.05484 D19 -1.01187 -0.00009 0.00003 -0.00001 0.00002 -1.01185 D20 1.07872 -0.00009 0.00006 -0.00005 0.00000 1.07872 D21 -3.11296 -0.00009 -0.00007 0.00003 -0.00003 -3.11299 D22 3.07406 0.00005 -0.00001 -0.00005 -0.00006 3.07401 D23 -1.11854 0.00005 0.00002 -0.00009 -0.00007 -1.11861 D24 0.97297 0.00005 -0.00011 -0.00000 -0.00011 0.97286 D25 1.03489 0.00005 0.00006 -0.00014 -0.00009 1.03481 D26 3.12548 0.00005 0.00008 -0.00018 -0.00010 3.12538 D27 -1.06620 0.00004 -0.00005 -0.00009 -0.00014 -1.06634 D28 3.05298 -0.00020 -0.00000 -0.00021 -0.00021 3.05277 D29 -1.13836 -0.00020 0.00007 -0.00035 -0.00028 -1.13864 D30 0.96672 -0.00020 -0.00005 -0.00022 -0.00027 0.96645 D31 -1.09124 0.00011 -0.00026 0.00012 -0.00014 -1.09138 D32 1.00060 0.00010 -0.00019 -0.00002 -0.00020 1.00040 D33 3.10568 0.00010 -0.00030 0.00011 -0.00020 3.10548 D34 0.92094 0.00010 -0.00028 0.00006 -0.00022 0.92072 D35 3.01278 0.00009 -0.00021 -0.00007 -0.00028 3.01250 D36 -1.16532 0.00009 -0.00033 0.00005 -0.00028 -1.16560 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002177 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-3.654115D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132404 -0.389884 -0.121413 2 6 0 0.086006 -0.124918 1.372735 3 6 0 1.540524 -0.361977 1.816073 4 6 0 2.598480 0.436238 1.051131 5 1 0 3.589750 0.280307 1.483485 6 1 0 2.651752 0.143780 0.000695 7 1 0 2.389213 1.509728 1.087005 8 1 0 -1.180200 -0.238074 -0.393262 9 1 0 0.468192 0.271415 -0.748317 10 1 0 0.128591 -1.422297 -0.377768 11 1 0 1.763838 -1.432700 1.725940 12 1 0 1.616968 -0.127998 2.883403 13 6 0 -0.876506 -0.962420 2.221669 14 1 0 -1.918229 -0.753852 1.964624 15 1 0 -0.704399 -2.032143 2.065155 16 1 0 -0.747790 -0.758644 3.288056 17 1 0 -0.142354 0.933821 1.556344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533098 0.000000 3 C 2.559945 1.538950 0.000000 4 C 3.084650 2.594389 1.530214 0.000000 5 H 4.108440 3.528838 2.173125 1.092639 0.000000 6 H 2.837469 2.921942 2.187742 1.091689 1.759871 7 H 3.380436 2.838744 2.180618 1.094285 1.763508 8 H 1.093081 2.175966 3.506972 4.101145 5.152021 9 H 1.091348 2.191349 2.850821 2.793440 3.837336 10 H 1.095314 2.179281 2.816162 3.405328 4.282843 11 H 2.845332 2.156425 1.097470 2.155209 2.515379 12 H 3.486804 2.150806 1.095346 2.153822 2.453233 13 C 2.524187 1.532491 2.523305 3.924529 4.694329 14 H 2.770053 2.182395 3.484049 4.759353 5.624838 15 H 2.793792 2.177543 2.809123 4.246194 4.911770 16 H 3.484131 2.182952 2.749629 4.198703 4.811461 17 H 2.137092 1.098540 2.139774 2.831078 3.789590 6 7 8 9 10 6 H 0.000000 7 H 1.764882 0.000000 8 H 3.871029 4.241074 0.000000 9 H 2.311978 2.931236 1.761488 0.000000 10 H 2.993689 3.981550 1.765094 1.766720 0.000000 11 H 2.500030 3.075258 3.819098 3.271797 2.664531 12 H 3.074840 2.550599 4.309616 3.829961 3.811260 13 C 4.313352 4.250164 2.730343 3.485883 2.824673 14 H 5.054452 4.944498 2.523954 3.755826 3.181680 15 H 4.501154 4.803338 3.080404 3.820599 2.652104 16 H 4.814354 4.453193 3.743004 4.339579 3.827107 17 H 3.294122 2.638329 2.500285 2.474472 3.060309 11 12 13 14 15 11 H 0.000000 12 H 1.750296 0.000000 13 C 2.727330 2.711376 0.000000 14 H 3.751722 3.705868 1.093050 0.000000 15 H 2.562537 3.111919 1.094726 1.765649 0.000000 16 H 3.033618 2.480633 1.093286 1.766754 1.766117 17 H 3.043478 2.446172 2.139478 2.483679 3.061327 16 17 16 H 0.000000 17 H 2.495961 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3106719 3.3588843 2.5517043 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1726754178 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.17D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000013 0.000027 0.000012 Rot= 1.000000 -0.000007 -0.000001 -0.000011 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.833368669 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246731 -0.001084214 0.000222982 2 6 0.000300931 0.001856905 0.000016965 3 6 0.000037355 -0.001637253 -0.001004005 4 6 -0.000094598 0.000864142 0.000768227 5 1 0.000002085 -0.000000904 0.000000981 6 1 0.000002875 -0.000001286 0.000001841 7 1 0.000000962 -0.000001600 -0.000000817 8 1 -0.000000068 0.000002259 0.000000581 9 1 0.000001876 0.000000290 -0.000000622 10 1 -0.000000361 0.000003706 0.000002449 11 1 -0.000002059 -0.000002712 0.000003673 12 1 -0.000001392 -0.000001288 -0.000001846 13 6 0.000003489 0.000007218 -0.000006175 14 1 -0.000001814 -0.000001334 0.000000503 15 1 -0.000000119 -0.000002363 -0.000001110 16 1 -0.000004093 -0.000000171 -0.000001109 17 1 0.000001661 -0.000001394 -0.000002520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856905 RMS 0.000439723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000865 RMS 0.000191928 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 15 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.11D-08 DEPred=-3.65D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.26D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00259 0.00292 0.00315 0.01586 0.03693 Eigenvalues --- 0.04262 0.04588 0.04944 0.05281 0.05380 Eigenvalues --- 0.05423 0.05438 0.05517 0.05556 0.08094 Eigenvalues --- 0.11795 0.12283 0.13027 0.14519 0.14814 Eigenvalues --- 0.15629 0.16074 0.16135 0.16367 0.16752 Eigenvalues --- 0.17571 0.19381 0.22922 0.27373 0.27669 Eigenvalues --- 0.29520 0.31918 0.34326 0.34456 0.34487 Eigenvalues --- 0.34763 0.34770 0.34828 0.35014 0.35101 Eigenvalues --- 0.35157 0.35566 0.35644 0.357561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.55581832D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24048 -0.24073 0.00025 Iteration 1 RMS(Cart)= 0.00011785 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89714 0.00000 0.00001 -0.00001 0.00000 2.89714 R2 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R3 2.06235 0.00000 -0.00000 0.00000 0.00000 2.06235 R4 2.06984 -0.00000 -0.00000 -0.00001 -0.00001 2.06983 R5 2.90819 0.00000 0.00003 -0.00003 -0.00000 2.90819 R6 2.89599 -0.00000 -0.00001 -0.00001 -0.00002 2.89597 R7 2.07594 -0.00000 0.00001 -0.00001 -0.00000 2.07593 R8 2.89169 0.00000 -0.00003 0.00004 0.00001 2.89169 R9 2.07392 0.00000 0.00001 0.00000 0.00001 2.07392 R10 2.06990 -0.00000 -0.00000 -0.00000 -0.00001 2.06990 R11 2.06479 0.00000 -0.00000 0.00001 0.00001 2.06479 R12 2.06299 -0.00000 0.00000 -0.00000 0.00000 2.06300 R13 2.06790 -0.00000 0.00000 -0.00001 -0.00001 2.06789 R14 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R15 2.06873 0.00000 0.00001 -0.00000 0.00001 2.06874 R16 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A1 1.93365 -0.00000 -0.00002 -0.00001 -0.00004 1.93361 A2 1.95704 0.00000 0.00001 -0.00001 0.00000 1.95704 A3 1.93591 -0.00000 -0.00001 0.00000 -0.00000 1.93591 A4 1.87602 0.00000 0.00002 -0.00001 0.00001 1.87603 A5 1.87665 0.00000 0.00000 0.00002 0.00002 1.87667 A6 1.88134 0.00000 0.00000 0.00001 0.00001 1.88135 A7 1.97011 0.00013 0.00003 0.00002 0.00005 1.97015 A8 1.93473 -0.00045 -0.00002 -0.00002 -0.00004 1.93469 A9 1.87533 0.00033 -0.00003 0.00001 -0.00002 1.87531 A10 1.92820 0.00002 -0.00001 0.00001 0.00001 1.92821 A11 1.87212 -0.00000 -0.00001 -0.00002 -0.00002 1.87210 A12 1.87921 -0.00000 0.00003 -0.00001 0.00003 1.87924 A13 2.01428 0.00000 -0.00000 0.00002 0.00002 2.01429 A14 1.89541 -0.00002 0.00003 -0.00003 0.00000 1.89541 A15 1.88995 0.00001 -0.00000 -0.00002 -0.00003 1.88993 A16 1.90412 0.00040 -0.00002 0.00004 0.00002 1.90414 A17 1.90438 -0.00041 0.00001 -0.00001 0.00000 1.90438 A18 1.84859 -0.00000 -0.00001 -0.00001 -0.00002 1.84856 A19 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A20 1.95519 0.00000 0.00000 0.00000 0.00000 1.95519 A21 1.94241 0.00000 0.00003 -0.00001 0.00002 1.94243 A22 1.87365 -0.00000 -0.00001 -0.00001 -0.00002 1.87362 A23 1.87604 -0.00000 -0.00000 0.00001 0.00000 1.87604 A24 1.87935 -0.00000 -0.00001 0.00001 -0.00001 1.87934 A25 1.94339 0.00000 0.00002 0.00001 0.00003 1.94342 A26 1.93486 -0.00000 -0.00001 -0.00001 -0.00002 1.93484 A27 1.94392 0.00000 0.00004 -0.00001 0.00003 1.94395 A28 1.87828 -0.00000 -0.00000 -0.00001 -0.00001 1.87827 A29 1.88180 -0.00000 -0.00002 -0.00000 -0.00002 1.88178 A30 1.87871 -0.00000 -0.00002 0.00001 -0.00001 1.87871 D1 3.11451 -0.00017 0.00024 0.00001 0.00026 3.11477 D2 0.94078 0.00006 0.00024 -0.00000 0.00024 0.94102 D3 -1.10825 0.00011 0.00023 0.00001 0.00024 -1.10801 D4 -1.07266 -0.00017 0.00026 -0.00001 0.00024 -1.07242 D5 3.03678 0.00006 0.00026 -0.00003 0.00023 3.03701 D6 0.98775 0.00011 0.00024 -0.00001 0.00023 0.98799 D7 1.03170 -0.00017 0.00026 -0.00000 0.00026 1.03196 D8 -1.14204 0.00006 0.00026 -0.00002 0.00025 -1.14179 D9 3.09212 0.00011 0.00025 -0.00000 0.00025 3.09236 D10 0.97738 0.00100 0.00000 0.00000 0.00000 0.97738 D11 -1.16628 0.00048 0.00001 -0.00005 -0.00004 -1.16632 D12 3.11713 0.00048 0.00001 -0.00001 -0.00000 3.11713 D13 -3.12850 0.00052 -0.00001 -0.00000 -0.00001 -3.12851 D14 1.01102 -0.00000 -0.00000 -0.00005 -0.00005 1.01097 D15 -0.98875 0.00000 0.00000 -0.00002 -0.00001 -0.98876 D16 -1.08491 0.00052 0.00003 -0.00001 0.00001 -1.08490 D17 3.05461 0.00000 0.00003 -0.00006 -0.00003 3.05458 D18 1.05484 0.00000 0.00004 -0.00003 0.00001 1.05484 D19 -1.01185 -0.00010 0.00000 0.00011 0.00011 -1.01174 D20 1.07872 -0.00010 0.00000 0.00010 0.00010 1.07883 D21 -3.11299 -0.00010 -0.00001 0.00011 0.00010 -3.11289 D22 3.07401 0.00005 -0.00001 0.00009 0.00007 3.07408 D23 -1.11861 0.00005 -0.00002 0.00008 0.00007 -1.11854 D24 0.97286 0.00005 -0.00003 0.00009 0.00006 0.97292 D25 1.03481 0.00005 -0.00002 0.00010 0.00008 1.03489 D26 3.12538 0.00005 -0.00002 0.00010 0.00007 3.12545 D27 -1.06634 0.00005 -0.00003 0.00010 0.00007 -1.06627 D28 3.05277 -0.00020 -0.00005 -0.00008 -0.00013 3.05264 D29 -1.13864 -0.00020 -0.00007 -0.00009 -0.00016 -1.13879 D30 0.96645 -0.00020 -0.00007 -0.00008 -0.00015 0.96630 D31 -1.09138 0.00010 -0.00003 -0.00006 -0.00010 -1.09148 D32 1.00040 0.00010 -0.00005 -0.00008 -0.00012 1.00027 D33 3.10548 0.00010 -0.00005 -0.00007 -0.00012 3.10537 D34 0.92072 0.00010 -0.00005 -0.00006 -0.00011 0.92061 D35 3.01250 0.00010 -0.00007 -0.00007 -0.00014 3.01236 D36 -1.16560 0.00010 -0.00007 -0.00006 -0.00013 -1.16573 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.983708D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5389 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5325 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5302 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0953 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0943 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.7897 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.13 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9197 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4882 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5244 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7926 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8788 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 110.852 -DE/DX = -0.0004 ! ! A9 A(1,2,17) 107.4484 -DE/DX = 0.0003 ! ! A10 A(3,2,13) 110.478 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.2644 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.6709 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.4096 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.5991 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.2863 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.0981 -DE/DX = 0.0004 ! ! A17 A(4,3,12) 109.1127 -DE/DX = -0.0004 ! ! A18 A(11,3,12) 105.9163 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7926 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.024 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2919 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3521 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4889 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6787 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3478 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8593 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3782 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6177 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8193 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6424 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.4485 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) 53.9025 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -63.4983 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -61.4591 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 173.9949 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 56.5942 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 59.1119 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -65.4341 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 177.1651 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 55.9999 -DE/DX = 0.001 ! ! D11 D(1,2,3,11) -66.8231 -DE/DX = 0.0005 ! ! D12 D(1,2,3,12) 178.5986 -DE/DX = 0.0005 ! ! D13 D(13,2,3,4) -179.2499 -DE/DX = 0.0005 ! ! D14 D(13,2,3,11) 57.927 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -56.6513 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -62.161 -DE/DX = 0.0005 ! ! D17 D(17,2,3,11) 175.016 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 60.4377 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.9746 -DE/DX = -0.0001 ! ! D20 D(1,2,13,15) 61.8064 -DE/DX = -0.0001 ! ! D21 D(1,2,13,16) -178.3614 -DE/DX = -0.0001 ! ! D22 D(3,2,13,14) 176.1275 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -64.0916 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 55.7407 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 59.29 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 179.0709 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -61.0968 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 174.9108 -DE/DX = -0.0002 ! ! D29 D(2,3,4,6) -65.239 -DE/DX = -0.0002 ! ! D30 D(2,3,4,7) 55.3736 -DE/DX = -0.0002 ! ! D31 D(11,3,4,5) -62.5315 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 57.3186 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) 177.9312 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 52.7533 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 172.6035 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -66.784 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988476 RMS(Int)= 0.00630271 Iteration 2 RMS(Cart)= 0.00005561 RMS(Int)= 0.00630261 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630261 Iteration 1 RMS(Cart)= 0.00659407 RMS(Int)= 0.00421168 Iteration 2 RMS(Cart)= 0.00440140 RMS(Int)= 0.00465512 Iteration 3 RMS(Cart)= 0.00293876 RMS(Int)= 0.00535552 Iteration 4 RMS(Cart)= 0.00196263 RMS(Int)= 0.00594343 Iteration 5 RMS(Cart)= 0.00131094 RMS(Int)= 0.00637473 Iteration 6 RMS(Cart)= 0.00087575 RMS(Int)= 0.00667664 Iteration 7 RMS(Cart)= 0.00058507 RMS(Int)= 0.00688365 Iteration 8 RMS(Cart)= 0.00039089 RMS(Int)= 0.00702411 Iteration 9 RMS(Cart)= 0.00026117 RMS(Int)= 0.00711886 Iteration 10 RMS(Cart)= 0.00017450 RMS(Int)= 0.00718256 Iteration 11 RMS(Cart)= 0.00011660 RMS(Int)= 0.00722528 Iteration 12 RMS(Cart)= 0.00007791 RMS(Int)= 0.00725391 Iteration 13 RMS(Cart)= 0.00005206 RMS(Int)= 0.00727306 Iteration 14 RMS(Cart)= 0.00003478 RMS(Int)= 0.00728588 Iteration 15 RMS(Cart)= 0.00002324 RMS(Int)= 0.00729445 Iteration 16 RMS(Cart)= 0.00001553 RMS(Int)= 0.00730017 Iteration 17 RMS(Cart)= 0.00001038 RMS(Int)= 0.00730400 Iteration 18 RMS(Cart)= 0.00000693 RMS(Int)= 0.00730656 Iteration 19 RMS(Cart)= 0.00000463 RMS(Int)= 0.00730827 Iteration 20 RMS(Cart)= 0.00000310 RMS(Int)= 0.00730942 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00731018 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00731069 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00731103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153632 -0.413622 -0.120247 2 6 0 0.096558 -0.118308 1.363252 3 6 0 1.549933 -0.374020 1.799958 4 6 0 2.609914 0.453632 1.069763 5 1 0 3.598058 0.290714 1.506687 6 1 0 2.674973 0.193576 0.011444 7 1 0 2.393442 1.524272 1.136191 8 1 0 -1.204821 -0.256045 -0.375252 9 1 0 0.441847 0.226954 -0.773094 10 1 0 0.091126 -1.454317 -0.358578 11 1 0 1.759993 -1.446779 1.702333 12 1 0 1.633590 -0.147377 2.868331 13 6 0 -0.873407 -0.949415 2.209975 14 1 0 -1.913264 -0.729791 1.954561 15 1 0 -0.711863 -2.020204 2.049472 16 1 0 -0.741876 -0.750759 3.276985 17 1 0 -0.119140 0.941870 1.553775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533159 0.000000 3 C 2.567273 1.538961 0.000000 4 C 3.131364 2.594265 1.530279 0.000000 5 H 4.149480 3.528225 2.173176 1.092645 0.000000 6 H 2.896038 2.927948 2.187844 1.091742 1.759908 7 H 3.438263 2.832896 2.180735 1.094323 1.763528 8 H 1.093094 2.175995 3.511997 4.140520 5.187319 9 H 1.091395 2.191439 2.865244 2.854473 3.893987 10 H 1.095333 2.179369 2.820362 3.467668 4.338539 11 H 2.837459 2.155650 1.097483 2.175793 2.536857 12 H 3.492370 2.151412 1.095347 2.132901 2.430047 13 C 2.497015 1.532485 2.524237 3.924557 4.693243 14 H 2.738813 2.182416 3.484854 4.758413 5.622872 15 H 2.756884 2.177534 2.808541 4.256043 4.920405 16 H 3.464228 2.182965 2.752440 4.190094 4.801421 17 H 2.154275 1.098546 2.139621 2.814317 3.774093 6 7 8 9 10 6 H 0.000000 7 H 1.764955 0.000000 8 H 3.924855 4.289695 0.000000 9 H 2.367163 3.022767 1.761557 0.000000 10 H 3.086865 4.050554 1.765110 1.766778 0.000000 11 H 2.527263 3.090133 3.811079 3.265981 2.651891 12 H 3.059825 2.524300 4.311521 3.849720 3.807917 13 C 4.327928 4.236088 2.697034 3.465897 2.789752 14 H 5.067566 4.929325 2.480797 3.728540 3.145334 15 H 4.530457 4.800033 3.038840 3.787829 2.600716 16 H 4.819790 4.425944 3.714551 4.331312 3.795551 17 H 3.278078 2.612783 2.516912 2.498025 3.072950 11 12 13 14 15 11 H 0.000000 12 H 1.750422 0.000000 13 C 2.727612 2.713251 0.000000 14 H 3.751067 3.708686 1.093057 0.000000 15 H 2.561131 3.111136 1.094736 1.765655 0.000000 16 H 3.036992 2.484735 1.093286 1.766747 1.766120 17 H 3.042837 2.446748 2.139271 2.484746 3.061196 16 17 16 H 0.000000 17 H 2.494443 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3548351 3.3301071 2.5467685 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0871216676 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.18D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004266 -0.004239 -0.005628 Rot= 1.000000 0.000811 0.000334 -0.000277 Ang= 0.11 deg. 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. SCF Done: E(RB3LYP) = -197.833234813 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002130109 0.002063272 -0.000914549 2 6 -0.001883262 -0.001983266 0.000690342 3 6 -0.000577043 0.001386406 0.001270005 4 6 0.000032225 -0.001488888 -0.001643150 5 1 0.000010975 -0.000051320 -0.000088543 6 1 0.000174448 0.000269748 -0.000440278 7 1 -0.000340766 -0.000350127 0.000228028 8 1 0.000173219 0.000122772 0.000053170 9 1 0.000229335 -0.000022394 -0.000621229 10 1 0.000084960 0.000211217 0.000425986 11 1 0.001583503 0.000887713 -0.001174672 12 1 -0.001679093 -0.001301338 0.000804394 13 6 0.000374728 0.000528840 0.002906244 14 1 0.000112793 0.000038347 -0.000022064 15 1 0.000060043 0.000087018 -0.000023307 16 1 -0.000262866 -0.000229136 0.000292796 17 1 -0.000223309 -0.000168866 -0.001743173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906244 RMS 0.000987611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003860739 RMS 0.000874582 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 16 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00259 0.00292 0.00315 0.01582 0.03720 Eigenvalues --- 0.04244 0.04525 0.04991 0.05281 0.05380 Eigenvalues --- 0.05423 0.05434 0.05519 0.05556 0.08082 Eigenvalues --- 0.11816 0.12292 0.13031 0.14518 0.14797 Eigenvalues --- 0.15625 0.16080 0.16115 0.16363 0.16755 Eigenvalues --- 0.17593 0.19281 0.22940 0.27385 0.27675 Eigenvalues --- 0.29531 0.31906 0.34325 0.34456 0.34487 Eigenvalues --- 0.34762 0.34770 0.34828 0.35015 0.35103 Eigenvalues --- 0.35157 0.35566 0.35640 0.357551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.52560633D-04 EMin= 2.59182915D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02337284 RMS(Int)= 0.00028055 Iteration 2 RMS(Cart)= 0.00032249 RMS(Int)= 0.00006202 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006202 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89725 0.00014 0.00000 -0.00003 -0.00003 2.89722 R2 2.06565 -0.00016 0.00000 0.00006 0.00006 2.06571 R3 2.06244 0.00048 0.00000 0.00033 0.00033 2.06277 R4 2.06988 -0.00027 0.00000 -0.00052 -0.00052 2.06936 R5 2.90821 -0.00094 0.00000 -0.00127 -0.00127 2.90695 R6 2.89598 0.00133 0.00000 0.00040 0.00040 2.89638 R7 2.07595 -0.00042 0.00000 -0.00045 -0.00045 2.07550 R8 2.89181 -0.00003 0.00000 0.00056 0.00056 2.89237 R9 2.07394 -0.00046 0.00000 -0.00024 -0.00024 2.07371 R10 2.06991 0.00039 0.00000 0.00018 0.00018 2.07009 R11 2.06480 -0.00002 0.00000 0.00003 0.00003 2.06483 R12 2.06309 0.00037 0.00000 0.00022 0.00022 2.06332 R13 2.06797 -0.00026 0.00000 -0.00042 -0.00042 2.06755 R14 2.06558 -0.00010 0.00000 0.00003 0.00003 2.06561 R15 2.06875 -0.00007 0.00000 0.00011 0.00011 2.06887 R16 2.06601 0.00021 0.00000 -0.00015 -0.00015 2.06586 A1 1.93360 -0.00005 0.00000 0.00123 0.00123 1.93483 A2 1.95704 0.00072 0.00000 0.00067 0.00067 1.95771 A3 1.93594 -0.00070 0.00000 -0.00222 -0.00222 1.93372 A4 1.87605 -0.00020 0.00000 -0.00056 -0.00056 1.87549 A5 1.87664 0.00030 0.00000 0.00083 0.00083 1.87746 A6 1.88134 -0.00007 0.00000 0.00009 0.00008 1.88143 A7 1.97870 -0.00237 0.00000 -0.01121 -0.01136 1.96733 A8 1.90379 0.00386 0.00000 0.02731 0.02738 1.93117 A9 1.89828 -0.00112 0.00000 -0.01878 -0.01887 1.87942 A10 1.92926 -0.00112 0.00000 -0.00084 -0.00081 1.92845 A11 1.87190 0.00142 0.00000 0.00206 0.00189 1.87379 A12 1.87894 -0.00068 0.00000 0.00095 0.00108 1.88002 A13 2.01405 -0.00115 0.00000 -0.00238 -0.00250 2.01155 A14 1.89434 0.00160 0.00000 0.00270 0.00254 1.89688 A15 1.89075 -0.00094 0.00000 -0.00131 -0.00141 1.88935 A16 1.93226 -0.00153 0.00000 -0.02236 -0.02234 1.90992 A17 1.87612 0.00228 0.00000 0.02419 0.02424 1.90036 A18 1.84876 -0.00019 0.00000 -0.00006 0.00009 1.84885 A19 1.93368 0.00010 0.00000 0.00079 0.00079 1.93447 A20 1.95520 0.00065 0.00000 0.00098 0.00098 1.95618 A21 1.94245 -0.00082 0.00000 -0.00193 -0.00193 1.94053 A22 1.87363 -0.00021 0.00000 -0.00061 -0.00061 1.87302 A23 1.87601 0.00028 0.00000 0.00065 0.00065 1.87666 A24 1.87935 0.00002 0.00000 0.00014 0.00014 1.87949 A25 1.94342 -0.00020 0.00000 -0.00005 -0.00005 1.94336 A26 1.93484 -0.00020 0.00000 0.00014 0.00014 1.93498 A27 1.94394 0.00064 0.00000 0.00038 0.00038 1.94432 A28 1.87827 0.00011 0.00000 -0.00055 -0.00055 1.87772 A29 1.88178 -0.00018 0.00000 -0.00008 -0.00008 1.88170 A30 1.87871 -0.00018 0.00000 0.00015 0.00015 1.87885 D1 3.10271 0.00004 0.00000 0.01837 0.01829 3.12100 D2 0.94491 0.00027 0.00000 0.00688 0.00684 0.95175 D3 -1.09986 -0.00044 0.00000 0.00104 0.00117 -1.09869 D4 -1.08446 0.00024 0.00000 0.01896 0.01887 -1.06558 D5 3.04092 0.00046 0.00000 0.00747 0.00743 3.04835 D6 0.99615 -0.00025 0.00000 0.00163 0.00176 0.99791 D7 1.01993 0.00016 0.00000 0.01798 0.01789 1.03782 D8 -1.13787 0.00038 0.00000 0.00649 0.00645 -1.13143 D9 3.10054 -0.00033 0.00000 0.00065 0.00078 3.10132 D10 1.04719 -0.00227 0.00000 0.00000 0.00000 1.04719 D11 -1.13266 -0.00068 0.00000 0.02933 0.02935 -1.10331 D12 -3.13250 -0.00079 0.00000 0.02868 0.02867 -3.10383 D13 -3.09219 0.00022 0.00000 0.02698 0.02694 -3.06525 D14 1.01113 0.00181 0.00000 0.05631 0.05629 1.06742 D15 -0.98870 0.00170 0.00000 0.05566 0.05561 -0.93309 D16 -1.04849 -0.00038 0.00000 0.02886 0.02889 -1.01960 D17 3.05484 0.00121 0.00000 0.05819 0.05824 3.11308 D18 1.05500 0.00110 0.00000 0.05754 0.05756 1.11256 D19 -1.01871 -0.00041 0.00000 0.01347 0.01347 -1.00524 D20 1.07186 -0.00054 0.00000 0.01282 0.01283 1.08468 D21 -3.11987 -0.00048 0.00000 0.01335 0.01335 -3.10651 D22 3.07763 0.00065 0.00000 0.00906 0.00900 3.08664 D23 -1.11498 0.00052 0.00000 0.00842 0.00836 -1.10662 D24 0.97648 0.00058 0.00000 0.00895 0.00889 0.98537 D25 1.03828 -0.00004 0.00000 0.00649 0.00655 1.04483 D26 3.12885 -0.00017 0.00000 0.00585 0.00591 3.13476 D27 -1.06287 -0.00011 0.00000 0.00638 0.00644 -1.05644 D28 3.03878 -0.00016 0.00000 0.01656 0.01654 3.05532 D29 -1.15265 0.00007 0.00000 0.01698 0.01696 -1.13569 D30 0.95247 -0.00003 0.00000 0.01649 0.01647 0.96894 D31 -1.08435 -0.00015 0.00000 -0.00004 0.00005 -1.08429 D32 1.00741 0.00008 0.00000 0.00038 0.00047 1.00788 D33 3.11253 -0.00002 0.00000 -0.00012 -0.00002 3.11251 D34 0.92734 0.00011 0.00000 0.00182 0.00174 0.92908 D35 3.01909 0.00034 0.00000 0.00224 0.00216 3.02125 D36 -1.15897 0.00023 0.00000 0.00175 0.00167 -1.15730 Item Value Threshold Converged? Maximum Force 0.002859 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.083324 0.001800 NO RMS Displacement 0.023404 0.001200 NO Predicted change in Energy=-2.822268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140399 -0.416387 -0.126173 2 6 0 0.091899 -0.128254 1.361626 3 6 0 1.545791 -0.381216 1.795844 4 6 0 2.599516 0.459183 1.070545 5 1 0 3.592390 0.286584 1.492815 6 1 0 2.653096 0.221052 0.006317 7 1 0 2.384038 1.527983 1.161572 8 1 0 -1.185871 -0.247039 -0.396799 9 1 0 0.471383 0.219050 -0.769191 10 1 0 0.097411 -1.458971 -0.362001 11 1 0 1.772544 -1.446436 1.661364 12 1 0 1.620354 -0.191470 2.872151 13 6 0 -0.876024 -0.942383 2.227353 14 1 0 -1.916458 -0.730960 1.967345 15 1 0 -0.712570 -2.016240 2.090631 16 1 0 -0.744885 -0.719733 3.289583 17 1 0 -0.120783 0.935618 1.532572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533144 0.000000 3 C 2.557074 1.538291 0.000000 4 C 3.115428 2.591901 1.530577 0.000000 5 H 4.129045 3.527427 2.174017 1.092659 0.000000 6 H 2.868361 2.918665 2.188894 1.091860 1.759615 7 H 3.436808 2.834968 2.179450 1.094098 1.763777 8 H 1.093128 2.176894 3.505377 4.120801 5.165963 9 H 1.091572 2.192033 2.845009 2.823339 3.855116 10 H 1.095056 2.177551 2.813477 3.462951 4.324602 11 H 2.813475 2.156852 1.097358 2.159707 2.518652 12 H 3.484364 2.149850 1.095445 2.151254 2.453575 13 C 2.521290 1.532698 2.523152 3.921985 4.692188 14 H 2.763360 2.182578 3.484093 4.755493 5.622098 15 H 2.793050 2.177868 2.803641 4.258898 4.918645 16 H 3.482070 2.183363 2.755549 4.183180 4.801355 17 H 2.140033 1.098308 2.140288 2.800087 3.769680 6 7 8 9 10 6 H 0.000000 7 H 1.764957 0.000000 8 H 3.888351 4.280593 0.000000 9 H 2.315445 3.016521 1.761364 0.000000 10 H 3.080529 4.058550 1.765447 1.766752 0.000000 11 H 2.508997 3.077480 3.798264 3.220941 2.626829 12 H 3.074042 2.542796 4.308599 3.840317 3.792842 13 C 4.329118 4.226891 2.732341 3.484782 2.814106 14 H 5.062882 4.924060 2.521332 3.754055 3.164099 15 H 4.547257 4.797255 3.088915 3.817964 2.642352 16 H 4.817799 4.401230 3.742636 4.339846 3.819686 17 H 3.245684 2.600513 2.501113 2.482387 3.061221 11 12 13 14 15 11 H 0.000000 12 H 1.750458 0.000000 13 C 2.754873 2.685431 0.000000 14 H 3.770181 3.690361 1.093072 0.000000 15 H 2.585486 3.063184 1.094797 1.765358 0.000000 16 H 3.084906 2.459201 1.093207 1.766642 1.766199 17 H 3.045563 2.469080 2.140092 2.488164 3.061880 16 17 16 H 0.000000 17 H 2.493347 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3005992 3.3460580 2.5500572 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1091267018 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.23D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001653 -0.005692 0.000393 Rot= 1.000000 0.000714 0.000121 -0.000274 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833522435 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087276 -0.000368728 0.000064623 2 6 0.000022869 0.000787290 0.000004875 3 6 0.000093795 -0.000575874 -0.000366614 4 6 -0.000098350 0.000127928 0.000378751 5 1 -0.000007387 0.000010636 -0.000006792 6 1 -0.000055980 0.000022537 -0.000024598 7 1 -0.000002597 0.000017899 0.000013382 8 1 0.000037154 -0.000019393 0.000001735 9 1 0.000042569 -0.000030637 0.000029583 10 1 -0.000014754 -0.000069433 -0.000059050 11 1 0.000110406 0.000093812 -0.000086033 12 1 0.000019993 -0.000040095 0.000025617 13 6 -0.000077878 -0.000029777 0.000049838 14 1 -0.000001496 0.000005540 -0.000015535 15 1 0.000013498 0.000027048 0.000006925 16 1 0.000020261 0.000001432 0.000016854 17 1 -0.000014827 0.000039815 -0.000033560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787290 RMS 0.000170160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352299 RMS 0.000082662 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 16 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-04 DEPred=-2.82D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.0735D+00 4.3932D-01 Trust test= 1.02D+00 RLast= 1.46D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00291 0.00315 0.01565 0.03705 Eigenvalues --- 0.04254 0.04580 0.04943 0.05282 0.05378 Eigenvalues --- 0.05420 0.05434 0.05519 0.05555 0.08085 Eigenvalues --- 0.11783 0.12279 0.13034 0.14434 0.14829 Eigenvalues --- 0.15621 0.16090 0.16136 0.16360 0.16739 Eigenvalues --- 0.17582 0.19386 0.22923 0.27285 0.27672 Eigenvalues --- 0.29544 0.31929 0.34324 0.34454 0.34487 Eigenvalues --- 0.34763 0.34776 0.34828 0.35015 0.35101 Eigenvalues --- 0.35157 0.35579 0.35632 0.357511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.63442877D-06 EMin= 2.58957377D-03 Quartic linear search produced a step of 0.04340. Iteration 1 RMS(Cart)= 0.00258905 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89722 0.00006 -0.00000 0.00021 0.00021 2.89743 R2 2.06571 -0.00004 0.00000 -0.00010 -0.00010 2.06561 R3 2.06277 -0.00001 0.00001 -0.00009 -0.00007 2.06270 R4 2.06936 0.00008 -0.00002 0.00023 0.00021 2.06956 R5 2.90695 0.00009 -0.00005 0.00045 0.00039 2.90734 R6 2.89638 0.00006 0.00002 -0.00003 -0.00001 2.89637 R7 2.07550 0.00004 -0.00002 0.00014 0.00012 2.07562 R8 2.89237 -0.00018 0.00002 -0.00055 -0.00053 2.89184 R9 2.07371 -0.00006 -0.00001 -0.00007 -0.00008 2.07362 R10 2.07009 0.00002 0.00001 -0.00002 -0.00001 2.07008 R11 2.06483 -0.00001 0.00000 -0.00004 -0.00004 2.06479 R12 2.06332 0.00002 0.00001 -0.00002 -0.00001 2.06331 R13 2.06755 0.00002 -0.00002 0.00012 0.00010 2.06764 R14 2.06561 0.00001 0.00000 0.00001 0.00001 2.06562 R15 2.06887 -0.00002 0.00000 -0.00006 -0.00006 2.06881 R16 2.06586 0.00002 -0.00001 0.00005 0.00005 2.06591 A1 1.93483 0.00001 0.00005 0.00002 0.00007 1.93490 A2 1.95771 -0.00005 0.00003 -0.00038 -0.00036 1.95735 A3 1.93372 0.00007 -0.00010 0.00054 0.00044 1.93416 A4 1.87549 0.00003 -0.00002 0.00022 0.00020 1.87569 A5 1.87746 -0.00004 0.00004 -0.00027 -0.00024 1.87722 A6 1.88143 -0.00002 0.00000 -0.00013 -0.00012 1.88130 A7 1.96733 -0.00009 -0.00049 -0.00014 -0.00064 1.96669 A8 1.93117 -0.00010 0.00119 -0.00041 0.00078 1.93194 A9 1.87942 0.00015 -0.00082 0.00014 -0.00068 1.87874 A10 1.92845 0.00007 -0.00004 0.00045 0.00042 1.92887 A11 1.87379 0.00003 0.00008 -0.00007 0.00000 1.87379 A12 1.88002 -0.00004 0.00005 0.00004 0.00009 1.88011 A13 2.01155 -0.00013 -0.00011 -0.00025 -0.00036 2.01119 A14 1.89688 0.00009 0.00011 0.00003 0.00014 1.89701 A15 1.88935 0.00008 -0.00006 0.00100 0.00093 1.89028 A16 1.90992 0.00010 -0.00097 -0.00073 -0.00170 1.90822 A17 1.90036 -0.00011 0.00105 -0.00017 0.00088 1.90124 A18 1.84885 -0.00001 0.00000 0.00018 0.00019 1.84904 A19 1.93447 0.00003 0.00003 0.00018 0.00021 1.93468 A20 1.95618 -0.00003 0.00004 -0.00032 -0.00028 1.95590 A21 1.94053 -0.00001 -0.00008 0.00017 0.00009 1.94062 A22 1.87302 0.00002 -0.00003 0.00026 0.00023 1.87324 A23 1.87666 -0.00001 0.00003 -0.00010 -0.00008 1.87658 A24 1.87949 0.00000 0.00001 -0.00018 -0.00017 1.87931 A25 1.94336 -0.00001 -0.00000 -0.00002 -0.00002 1.94334 A26 1.93498 -0.00001 0.00001 -0.00007 -0.00007 1.93492 A27 1.94432 -0.00001 0.00002 -0.00017 -0.00015 1.94417 A28 1.87772 0.00001 -0.00002 0.00012 0.00010 1.87782 A29 1.88170 0.00002 -0.00000 0.00019 0.00018 1.88188 A30 1.87885 0.00000 0.00001 -0.00004 -0.00003 1.87882 D1 3.12100 -0.00004 0.00079 0.00345 0.00424 3.12524 D2 0.95175 0.00002 0.00030 0.00328 0.00357 0.95532 D3 -1.09869 0.00004 0.00005 0.00337 0.00343 -1.09527 D4 -1.06558 -0.00003 0.00082 0.00349 0.00430 -1.06128 D5 3.04835 0.00003 0.00032 0.00331 0.00363 3.05198 D6 0.99791 0.00005 0.00008 0.00341 0.00349 1.00140 D7 1.03782 -0.00004 0.00078 0.00344 0.00421 1.04203 D8 -1.13143 0.00002 0.00028 0.00326 0.00354 -1.12789 D9 3.10132 0.00004 0.00003 0.00336 0.00340 3.10471 D10 1.04719 0.00035 0.00000 0.00000 0.00000 1.04719 D11 -1.10331 0.00025 0.00127 0.00112 0.00239 -1.10092 D12 -3.10383 0.00017 0.00124 0.00037 0.00161 -3.10222 D13 -3.06525 0.00020 0.00117 -0.00030 0.00087 -3.06438 D14 1.06742 0.00010 0.00244 0.00082 0.00326 1.07068 D15 -0.93309 0.00002 0.00241 0.00007 0.00248 -0.93061 D16 -1.01960 0.00020 0.00125 -0.00005 0.00121 -1.01839 D17 3.11308 0.00010 0.00253 0.00107 0.00360 3.11668 D18 1.11256 0.00002 0.00250 0.00032 0.00282 1.11538 D19 -1.00524 -0.00008 0.00058 0.00103 0.00161 -1.00363 D20 1.08468 -0.00007 0.00056 0.00112 0.00168 1.08636 D21 -3.10651 -0.00009 0.00058 0.00092 0.00149 -3.10502 D22 3.08664 0.00007 0.00039 0.00118 0.00157 3.08821 D23 -1.10662 0.00007 0.00036 0.00127 0.00163 -1.10499 D24 0.98537 0.00006 0.00039 0.00107 0.00145 0.98682 D25 1.04483 0.00002 0.00028 0.00099 0.00128 1.04612 D26 3.13476 0.00002 0.00026 0.00109 0.00135 3.13611 D27 -1.05644 0.00001 0.00028 0.00088 0.00116 -1.05527 D28 3.05532 -0.00006 0.00072 0.00386 0.00458 3.05989 D29 -1.13569 -0.00003 0.00074 0.00409 0.00482 -1.13087 D30 0.96894 -0.00006 0.00071 0.00376 0.00447 0.97341 D31 -1.08429 0.00005 0.00000 0.00315 0.00315 -1.08114 D32 1.00788 0.00007 0.00002 0.00338 0.00340 1.01128 D33 3.11251 0.00005 -0.00000 0.00305 0.00305 3.11556 D34 0.92908 0.00002 0.00008 0.00286 0.00293 0.93201 D35 3.02125 0.00005 0.00009 0.00309 0.00318 3.02444 D36 -1.15730 0.00002 0.00007 0.00276 0.00283 -1.15447 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008605 0.001800 NO RMS Displacement 0.002589 0.001200 NO Predicted change in Energy=-1.316141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139535 -0.417162 -0.126237 2 6 0 0.091674 -0.128761 1.361792 3 6 0 1.545870 -0.381123 1.796079 4 6 0 2.598630 0.459906 1.070697 5 1 0 3.592479 0.284669 1.489520 6 1 0 2.648542 0.225070 0.005562 7 1 0 2.384977 1.528790 1.165591 8 1 0 -1.183953 -0.244361 -0.398532 9 1 0 0.475568 0.215763 -0.768496 10 1 0 0.094882 -1.460762 -0.361474 11 1 0 1.774014 -1.445701 1.659262 12 1 0 1.620945 -0.193266 2.872677 13 6 0 -0.876461 -0.942207 2.227913 14 1 0 -1.916801 -0.732076 1.966459 15 1 0 -0.711886 -2.016117 2.093202 16 1 0 -0.746397 -0.717610 3.289890 17 1 0 -0.121115 0.935328 1.531651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533253 0.000000 3 C 2.556792 1.538498 0.000000 4 C 3.114394 2.591542 1.530298 0.000000 5 H 4.126883 3.527445 2.173905 1.092637 0.000000 6 H 2.864124 2.915841 2.188448 1.091857 1.759744 7 H 3.439290 2.836408 2.179308 1.094150 1.763753 8 H 1.093076 2.177001 3.505275 4.118563 5.163228 9 H 1.091533 2.191848 2.842333 2.819508 3.849482 10 H 1.095165 2.178045 2.815319 3.465376 4.325031 11 H 2.812040 2.157102 1.097313 2.158179 2.515911 12 H 3.484667 2.150721 1.095441 2.151658 2.455298 13 C 2.522054 1.532693 2.523685 3.921904 4.692747 14 H 2.763552 2.182564 3.484578 4.755242 5.622580 15 H 2.794665 2.177793 2.803382 4.258606 4.917886 16 H 3.482596 2.183270 2.756661 4.183368 4.803304 17 H 2.139664 1.098370 2.140514 2.799199 3.770399 6 7 8 9 10 6 H 0.000000 7 H 1.764885 0.000000 8 H 3.882226 4.281100 0.000000 9 H 2.306744 3.018373 1.761420 0.000000 10 H 3.081871 4.063728 1.765339 1.766728 0.000000 11 H 2.508186 3.076457 3.798330 3.215654 2.627372 12 H 3.074298 2.542315 4.309394 3.838923 3.794093 13 C 4.327473 4.227451 2.734914 3.485304 2.813775 14 H 5.060000 4.925262 2.523512 3.755237 3.161822 15 H 4.546827 4.797645 3.093656 3.818462 2.642863 16 H 4.816748 4.400507 3.744313 4.339917 3.820011 17 H 3.241051 2.601288 2.499380 2.482837 3.061343 11 12 13 14 15 11 H 0.000000 12 H 1.750543 0.000000 13 C 2.757153 2.685828 0.000000 14 H 3.771704 3.691503 1.093078 0.000000 15 H 2.587157 3.061449 1.094767 1.765402 0.000000 16 H 3.088938 2.460347 1.093232 1.766784 1.766175 17 H 3.045833 2.471203 2.140202 2.488731 3.061923 16 17 16 H 0.000000 17 H 2.492907 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2994109 3.3465361 2.5502685 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1105424994 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.23D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000019 -0.000628 0.000046 Rot= 1.000000 0.000081 0.000042 -0.000073 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.833523854 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120317 -0.000487961 0.000118708 2 6 0.000151384 0.000870683 -0.000022562 3 6 0.000035917 -0.000744037 -0.000488563 4 6 -0.000055573 0.000361400 0.000393511 5 1 0.000003093 0.000005184 -0.000001600 6 1 -0.000006626 0.000010165 -0.000000354 7 1 0.000009656 0.000004204 -0.000000442 8 1 0.000003583 -0.000006937 -0.000001535 9 1 -0.000001693 -0.000014083 0.000006720 10 1 -0.000001994 -0.000011546 -0.000009830 11 1 -0.000001037 0.000008150 -0.000001542 12 1 0.000004743 0.000004362 0.000001372 13 6 -0.000032415 -0.000018922 0.000000714 14 1 0.000000479 0.000004488 -0.000001921 15 1 0.000003791 0.000007406 0.000001480 16 1 0.000007054 0.000001361 -0.000003239 17 1 -0.000000045 0.000006083 0.000009083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870683 RMS 0.000204506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477989 RMS 0.000091823 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 16 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-06 DEPred=-1.32D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.0735D+00 5.4128D-02 Trust test= 1.08D+00 RLast= 1.80D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00259 0.00275 0.00310 0.01582 0.03697 Eigenvalues --- 0.04251 0.04589 0.04936 0.05271 0.05365 Eigenvalues --- 0.05415 0.05434 0.05518 0.05553 0.08077 Eigenvalues --- 0.11851 0.12286 0.12990 0.14427 0.14820 Eigenvalues --- 0.15675 0.16070 0.16154 0.16357 0.16757 Eigenvalues --- 0.17619 0.19290 0.22819 0.27287 0.27730 Eigenvalues --- 0.29543 0.31884 0.34324 0.34453 0.34481 Eigenvalues --- 0.34754 0.34763 0.34826 0.35015 0.35094 Eigenvalues --- 0.35157 0.35491 0.35691 0.357391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.69010961D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15315 -0.15315 Iteration 1 RMS(Cart)= 0.00045099 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89743 0.00000 0.00003 -0.00002 0.00001 2.89744 R2 2.06561 -0.00000 -0.00002 0.00000 -0.00001 2.06560 R3 2.06270 -0.00001 -0.00001 -0.00003 -0.00004 2.06266 R4 2.06956 0.00001 0.00003 0.00001 0.00004 2.06960 R5 2.90734 0.00002 0.00006 0.00001 0.00007 2.90741 R6 2.89637 0.00002 -0.00000 0.00005 0.00005 2.89642 R7 2.07562 0.00001 0.00002 0.00000 0.00002 2.07564 R8 2.89184 -0.00001 -0.00008 0.00005 -0.00003 2.89181 R9 2.07362 -0.00001 -0.00001 -0.00001 -0.00002 2.07360 R10 2.07008 0.00000 -0.00000 0.00000 0.00000 2.07009 R11 2.06479 0.00000 -0.00001 0.00001 -0.00000 2.06478 R12 2.06331 -0.00000 -0.00000 -0.00001 -0.00001 2.06330 R13 2.06764 0.00000 0.00002 0.00000 0.00002 2.06766 R14 2.06562 -0.00000 0.00000 -0.00001 -0.00001 2.06561 R15 2.06881 -0.00001 -0.00001 -0.00001 -0.00002 2.06879 R16 2.06591 -0.00000 0.00001 -0.00001 -0.00000 2.06591 A1 1.93490 0.00000 0.00001 0.00001 0.00002 1.93491 A2 1.95735 0.00000 -0.00005 0.00009 0.00003 1.95738 A3 1.93416 0.00001 0.00007 -0.00003 0.00004 1.93420 A4 1.87569 0.00000 0.00003 0.00001 0.00004 1.87573 A5 1.87722 -0.00001 -0.00004 -0.00005 -0.00008 1.87714 A6 1.88130 -0.00001 -0.00002 -0.00003 -0.00005 1.88126 A7 1.96669 0.00006 -0.00010 0.00010 0.00001 1.96670 A8 1.93194 -0.00022 0.00012 -0.00016 -0.00004 1.93191 A9 1.87874 0.00017 -0.00010 0.00016 0.00006 1.87879 A10 1.92887 0.00002 0.00006 -0.00002 0.00004 1.92892 A11 1.87379 -0.00001 0.00000 -0.00002 -0.00002 1.87376 A12 1.88011 -0.00001 0.00001 -0.00006 -0.00005 1.88006 A13 2.01119 -0.00000 -0.00006 0.00005 -0.00000 2.01119 A14 1.89701 -0.00001 0.00002 -0.00006 -0.00004 1.89697 A15 1.89028 0.00002 0.00014 -0.00006 0.00009 1.89036 A16 1.90822 0.00019 -0.00026 0.00020 -0.00006 1.90816 A17 1.90124 -0.00020 0.00014 -0.00015 -0.00001 1.90123 A18 1.84904 0.00000 0.00003 0.00000 0.00003 1.84907 A19 1.93468 0.00001 0.00003 0.00003 0.00006 1.93474 A20 1.95590 -0.00000 -0.00004 0.00006 0.00002 1.95592 A21 1.94062 0.00001 0.00001 0.00002 0.00003 1.94065 A22 1.87324 -0.00000 0.00004 -0.00000 0.00003 1.87328 A23 1.87658 -0.00001 -0.00001 -0.00006 -0.00007 1.87651 A24 1.87931 -0.00001 -0.00003 -0.00006 -0.00008 1.87923 A25 1.94334 -0.00000 -0.00000 -0.00000 -0.00001 1.94334 A26 1.93492 -0.00000 -0.00001 -0.00001 -0.00002 1.93490 A27 1.94417 -0.00001 -0.00002 -0.00005 -0.00007 1.94410 A28 1.87782 0.00001 0.00002 0.00006 0.00007 1.87789 A29 1.88188 0.00001 0.00003 0.00002 0.00005 1.88193 A30 1.87882 0.00000 -0.00000 -0.00001 -0.00001 1.87881 D1 3.12524 -0.00008 0.00065 -0.00033 0.00032 3.12556 D2 0.95532 0.00002 0.00055 -0.00026 0.00029 0.95561 D3 -1.09527 0.00005 0.00053 -0.00019 0.00034 -1.09493 D4 -1.06128 -0.00007 0.00066 -0.00026 0.00040 -1.06088 D5 3.05198 0.00003 0.00056 -0.00019 0.00037 3.05236 D6 1.00140 0.00006 0.00053 -0.00012 0.00042 1.00182 D7 1.04203 -0.00008 0.00064 -0.00025 0.00039 1.04242 D8 -1.12789 0.00002 0.00054 -0.00018 0.00036 -1.12753 D9 3.10471 0.00006 0.00052 -0.00012 0.00040 3.10512 D10 1.04719 0.00048 0.00000 0.00000 0.00000 1.04720 D11 -1.10092 0.00024 0.00037 -0.00025 0.00011 -1.10081 D12 -3.10222 0.00023 0.00025 -0.00020 0.00005 -3.10217 D13 -3.06438 0.00025 0.00013 -0.00015 -0.00001 -3.06440 D14 1.07068 0.00000 0.00050 -0.00040 0.00010 1.07078 D15 -0.93061 -0.00000 0.00038 -0.00034 0.00004 -0.93057 D16 -1.01839 0.00025 0.00019 -0.00024 -0.00006 -1.01845 D17 3.11668 0.00000 0.00055 -0.00050 0.00005 3.11673 D18 1.11538 -0.00000 0.00043 -0.00044 -0.00001 1.11537 D19 -1.00363 -0.00005 0.00025 -0.00042 -0.00017 -1.00380 D20 1.08636 -0.00005 0.00026 -0.00036 -0.00010 1.08626 D21 -3.10502 -0.00005 0.00023 -0.00041 -0.00018 -3.10520 D22 3.08821 0.00002 0.00024 -0.00042 -0.00018 3.08802 D23 -1.10499 0.00003 0.00025 -0.00036 -0.00011 -1.10510 D24 0.98682 0.00002 0.00022 -0.00041 -0.00019 0.98663 D25 1.04612 0.00002 0.00020 -0.00035 -0.00015 1.04596 D26 3.13611 0.00003 0.00021 -0.00029 -0.00008 3.13602 D27 -1.05527 0.00002 0.00018 -0.00034 -0.00016 -1.05544 D28 3.05989 -0.00009 0.00070 0.00050 0.00120 3.06109 D29 -1.13087 -0.00008 0.00074 0.00055 0.00129 -1.12958 D30 0.97341 -0.00009 0.00069 0.00054 0.00122 0.97463 D31 -1.08114 0.00005 0.00048 0.00061 0.00110 -1.08004 D32 1.01128 0.00005 0.00052 0.00067 0.00119 1.01247 D33 3.11556 0.00005 0.00047 0.00066 0.00112 3.11668 D34 0.93201 0.00005 0.00045 0.00064 0.00109 0.93311 D35 3.02444 0.00005 0.00049 0.00070 0.00119 3.02563 D36 -1.15447 0.00005 0.00043 0.00069 0.00112 -1.15335 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-2.995565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139462 -0.417361 -0.126259 2 6 0 0.091653 -0.128784 1.361756 3 6 0 1.545876 -0.381002 1.796160 4 6 0 2.598605 0.460016 1.070755 5 1 0 3.592644 0.284028 1.488811 6 1 0 2.647709 0.226005 0.005407 7 1 0 2.385584 1.528954 1.166548 8 1 0 -1.183798 -0.244353 -0.398712 9 1 0 0.475900 0.215232 -0.768563 10 1 0 0.094655 -1.461084 -0.361338 11 1 0 1.774098 -1.445554 1.659348 12 1 0 1.620959 -0.193096 2.872751 13 6 0 -0.876542 -0.942210 2.227879 14 1 0 -1.916866 -0.732009 1.966432 15 1 0 -0.711966 -2.016111 2.093182 16 1 0 -0.746395 -0.717600 3.289843 17 1 0 -0.121221 0.935309 1.531555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533258 0.000000 3 C 2.556831 1.538534 0.000000 4 C 3.114425 2.591558 1.530282 0.000000 5 H 4.126622 3.527533 2.173933 1.092637 0.000000 6 H 2.863491 2.915301 2.188445 1.091851 1.759760 7 H 3.440254 2.836956 2.179324 1.094159 1.763714 8 H 1.093069 2.177011 3.505319 4.118500 5.162977 9 H 1.091512 2.191860 2.842209 2.819377 3.848969 10 H 1.095186 2.178092 2.815567 3.465730 4.324858 11 H 2.811990 2.157096 1.097302 2.158112 2.515481 12 H 3.484744 2.150818 1.095442 2.151636 2.455703 13 C 2.522047 1.532720 2.523776 3.921966 4.692920 14 H 2.763608 2.182582 3.484650 4.755275 5.622735 15 H 2.794581 2.177795 2.803507 4.258690 4.917882 16 H 3.482566 2.183243 2.756610 4.183319 4.803565 17 H 2.139719 1.098382 2.140538 2.799230 3.770780 6 7 8 9 10 6 H 0.000000 7 H 1.764833 0.000000 8 H 3.881366 4.281956 0.000000 9 H 2.305624 3.019506 1.761422 0.000000 10 H 3.082022 4.064864 1.765297 1.766697 0.000000 11 H 2.508550 3.076437 3.798374 3.215320 2.627535 12 H 3.074333 2.541896 4.309497 3.838888 3.794303 13 C 4.327176 4.227829 2.735030 3.485317 2.813627 14 H 5.059522 4.925733 2.523708 3.755369 3.161690 15 H 4.546791 4.798015 3.093749 3.818311 2.642604 16 H 4.816415 4.400532 3.744425 4.339913 3.819850 17 H 3.240249 2.601867 2.499321 2.483065 3.061429 11 12 13 14 15 11 H 0.000000 12 H 1.750557 0.000000 13 C 2.757258 2.685990 0.000000 14 H 3.771825 3.691619 1.093075 0.000000 15 H 2.587327 3.061642 1.094757 1.765437 0.000000 16 H 3.088903 2.460374 1.093232 1.766812 1.766158 17 H 3.045829 2.471294 2.140200 2.488657 3.061909 16 17 16 H 0.000000 17 H 2.492896 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2994502 3.3464196 2.5502055 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1091640515 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.23D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000039 -0.000116 -0.000042 Rot= 1.000000 0.000018 0.000014 -0.000014 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.833523888 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121034 -0.000508407 0.000121554 2 6 0.000152654 0.000875419 -0.000010747 3 6 0.000025558 -0.000751163 -0.000501241 4 6 -0.000053338 0.000388258 0.000391696 5 1 0.000001394 0.000000222 0.000001168 6 1 0.000000162 0.000000320 -0.000000249 7 1 0.000003314 0.000000128 -0.000000018 8 1 -0.000000263 -0.000000970 -0.000000684 9 1 -0.000000929 -0.000002768 0.000000092 10 1 0.000000631 -0.000001355 -0.000000307 11 1 -0.000002132 -0.000000425 0.000000889 12 1 -0.000000613 0.000001433 -0.000000429 13 6 -0.000007590 -0.000005313 0.000001228 14 1 0.000000532 0.000001422 -0.000001334 15 1 0.000000198 0.000001686 -0.000000476 16 1 0.000000045 0.000001083 -0.000001739 17 1 0.000001411 0.000000430 0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875419 RMS 0.000207741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480415 RMS 0.000092111 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 16 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.39D-08 DEPred=-3.00D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.73D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00239 0.00266 0.00311 0.01572 0.03688 Eigenvalues --- 0.04248 0.04572 0.04904 0.05288 0.05354 Eigenvalues --- 0.05400 0.05435 0.05518 0.05559 0.08128 Eigenvalues --- 0.11754 0.12281 0.12803 0.14480 0.14750 Eigenvalues --- 0.15547 0.16020 0.16185 0.16365 0.16740 Eigenvalues --- 0.17586 0.19572 0.22976 0.27337 0.27777 Eigenvalues --- 0.29584 0.31531 0.34329 0.34457 0.34477 Eigenvalues --- 0.34756 0.34768 0.34866 0.35007 0.35097 Eigenvalues --- 0.35158 0.35442 0.35656 0.357341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.50424805D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29158 -0.31977 0.02819 Iteration 1 RMS(Cart)= 0.00009581 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89744 -0.00000 -0.00000 -0.00001 -0.00002 2.89742 R2 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R3 2.06266 -0.00000 -0.00001 0.00000 -0.00001 2.06265 R4 2.06960 0.00000 0.00001 -0.00000 0.00000 2.06961 R5 2.90741 0.00000 0.00001 0.00000 0.00001 2.90742 R6 2.89642 0.00000 0.00002 0.00001 0.00002 2.89644 R7 2.07564 0.00000 0.00000 -0.00000 0.00000 2.07564 R8 2.89181 -0.00000 0.00001 -0.00003 -0.00002 2.89179 R9 2.07360 0.00000 -0.00000 0.00000 -0.00000 2.07360 R10 2.07009 -0.00000 0.00000 -0.00000 -0.00000 2.07008 R11 2.06478 0.00000 0.00000 0.00000 0.00000 2.06479 R12 2.06330 0.00000 -0.00000 0.00001 0.00000 2.06330 R13 2.06766 -0.00000 0.00000 -0.00000 0.00000 2.06766 R14 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R15 2.06879 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 R16 2.06591 -0.00000 -0.00000 -0.00000 -0.00000 2.06591 A1 1.93491 -0.00000 0.00000 -0.00001 -0.00001 1.93490 A2 1.95738 0.00000 0.00002 0.00001 0.00003 1.95741 A3 1.93420 -0.00000 -0.00000 -0.00000 -0.00000 1.93420 A4 1.87573 -0.00000 0.00001 -0.00000 0.00000 1.87573 A5 1.87714 -0.00000 -0.00002 0.00000 -0.00001 1.87713 A6 1.88126 -0.00000 -0.00001 0.00001 -0.00000 1.88125 A7 1.96670 0.00006 0.00002 0.00000 0.00002 1.96672 A8 1.93191 -0.00022 -0.00003 0.00001 -0.00002 1.93188 A9 1.87879 0.00016 0.00004 -0.00001 0.00002 1.87882 A10 1.92892 0.00001 0.00000 -0.00001 -0.00001 1.92891 A11 1.87376 -0.00000 -0.00001 -0.00000 -0.00001 1.87376 A12 1.88006 -0.00000 -0.00002 0.00001 -0.00000 1.88006 A13 2.01119 0.00000 0.00001 -0.00000 0.00001 2.01120 A14 1.89697 -0.00001 -0.00002 -0.00001 -0.00002 1.89695 A15 1.89036 0.00001 -0.00000 0.00001 0.00000 1.89037 A16 1.90816 0.00019 0.00003 -0.00002 0.00001 1.90817 A17 1.90123 -0.00020 -0.00003 0.00002 -0.00001 1.90122 A18 1.84907 0.00000 0.00000 0.00000 0.00001 1.84908 A19 1.93474 0.00000 0.00001 -0.00001 0.00001 1.93475 A20 1.95592 -0.00000 0.00001 -0.00001 0.00000 1.95593 A21 1.94065 0.00000 0.00001 0.00001 0.00002 1.94067 A22 1.87328 -0.00000 0.00000 -0.00000 -0.00000 1.87327 A23 1.87651 -0.00000 -0.00002 0.00000 -0.00002 1.87650 A24 1.87923 -0.00000 -0.00002 0.00001 -0.00001 1.87922 A25 1.94334 -0.00000 -0.00000 -0.00000 -0.00001 1.94333 A26 1.93490 -0.00000 -0.00000 -0.00000 -0.00001 1.93489 A27 1.94410 -0.00000 -0.00002 0.00000 -0.00001 1.94408 A28 1.87789 0.00000 0.00002 -0.00000 0.00002 1.87790 A29 1.88193 0.00000 0.00001 0.00000 0.00001 1.88194 A30 1.87881 0.00000 -0.00000 0.00001 0.00000 1.87881 D1 3.12556 -0.00008 -0.00003 -0.00005 -0.00008 3.12548 D2 0.95561 0.00003 -0.00002 -0.00005 -0.00006 0.95554 D3 -1.09493 0.00005 0.00000 -0.00006 -0.00006 -1.09499 D4 -1.06088 -0.00008 -0.00000 -0.00006 -0.00006 -1.06094 D5 3.05236 0.00003 0.00001 -0.00005 -0.00005 3.05231 D6 1.00182 0.00005 0.00002 -0.00007 -0.00005 1.00177 D7 1.04242 -0.00008 -0.00000 -0.00005 -0.00005 1.04237 D8 -1.12753 0.00003 0.00000 -0.00004 -0.00004 -1.12757 D9 3.10512 0.00006 0.00002 -0.00006 -0.00003 3.10508 D10 1.04720 0.00048 0.00000 0.00000 0.00000 1.04720 D11 -1.10081 0.00023 -0.00003 0.00003 -0.00000 -1.10081 D12 -3.10217 0.00023 -0.00003 0.00003 -0.00000 -3.10217 D13 -3.06440 0.00025 -0.00003 0.00001 -0.00002 -3.06442 D14 1.07078 -0.00000 -0.00006 0.00004 -0.00002 1.07076 D15 -0.93057 0.00000 -0.00006 0.00003 -0.00003 -0.93060 D16 -1.01845 0.00025 -0.00005 0.00002 -0.00003 -1.01848 D17 3.11673 0.00000 -0.00009 0.00005 -0.00004 3.11670 D18 1.11537 0.00000 -0.00008 0.00005 -0.00004 1.11534 D19 -1.00380 -0.00005 -0.00010 0.00002 -0.00007 -1.00388 D20 1.08626 -0.00005 -0.00008 0.00001 -0.00006 1.08620 D21 -3.10520 -0.00005 -0.00009 0.00002 -0.00007 -3.10527 D22 3.08802 0.00002 -0.00010 0.00002 -0.00008 3.08794 D23 -1.10510 0.00002 -0.00008 0.00001 -0.00007 -1.10517 D24 0.98663 0.00002 -0.00010 0.00002 -0.00008 0.98655 D25 1.04596 0.00002 -0.00008 0.00002 -0.00006 1.04590 D26 3.13602 0.00002 -0.00006 0.00001 -0.00005 3.13597 D27 -1.05544 0.00002 -0.00008 0.00002 -0.00006 -1.05550 D28 3.06109 -0.00009 0.00022 0.00004 0.00026 3.06135 D29 -1.12958 -0.00009 0.00024 0.00002 0.00027 -1.12931 D30 0.97463 -0.00009 0.00023 0.00003 0.00027 0.97490 D31 -1.08004 0.00005 0.00023 0.00002 0.00025 -1.07980 D32 1.01247 0.00005 0.00025 -0.00000 0.00025 1.01272 D33 3.11668 0.00005 0.00024 0.00001 0.00025 3.11693 D34 0.93311 0.00005 0.00024 0.00002 0.00026 0.93337 D35 3.02563 0.00005 0.00026 0.00000 0.00026 3.02589 D36 -1.15335 0.00005 0.00025 0.00001 0.00026 -1.15309 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-2.623822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5385 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5327 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0973 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0942 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.8624 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1499 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8215 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4714 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5523 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7881 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6834 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 110.6901 -DE/DX = -0.0002 ! ! A9 A(1,2,17) 107.647 -DE/DX = 0.0002 ! ! A10 A(3,2,13) 110.5188 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.3588 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.7196 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.2326 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6886 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3098 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.3294 -DE/DX = 0.0002 ! ! A17 A(4,3,12) 108.9324 -DE/DX = -0.0002 ! ! A18 A(11,3,12) 105.9438 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8524 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0661 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1912 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3308 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5163 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6719 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.345 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8614 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3885 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.595 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8265 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6477 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.0814 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) 54.7524 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -62.7349 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -60.7839 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 174.8871 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 57.3998 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 59.7264 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -64.6026 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) 177.9101 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 59.9999 -DE/DX = 0.0005 ! ! D11 D(1,2,3,11) -63.0717 -DE/DX = 0.0002 ! ! D12 D(1,2,3,12) -177.7412 -DE/DX = 0.0002 ! ! D13 D(13,2,3,4) -175.5769 -DE/DX = 0.0002 ! ! D14 D(13,2,3,11) 61.3514 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -53.318 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -58.3528 -DE/DX = 0.0002 ! ! D17 D(17,2,3,11) 178.5755 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 63.9061 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.5136 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 62.2381 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -177.9148 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 176.9306 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -63.3177 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 56.5295 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 59.9292 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 179.6809 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -60.472 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 175.3876 -DE/DX = -0.0001 ! ! D29 D(2,3,4,6) -64.72 -DE/DX = -0.0001 ! ! D30 D(2,3,4,7) 55.8424 -DE/DX = -0.0001 ! ! D31 D(11,3,4,5) -61.882 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 58.0105 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) 178.5728 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 53.4632 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) 173.3556 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -66.082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00992876 RMS(Int)= 0.00630208 Iteration 2 RMS(Cart)= 0.00005595 RMS(Int)= 0.00630197 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00630197 Iteration 1 RMS(Cart)= 0.00662115 RMS(Int)= 0.00421038 Iteration 2 RMS(Cart)= 0.00441817 RMS(Int)= 0.00465377 Iteration 3 RMS(Cart)= 0.00294920 RMS(Int)= 0.00535392 Iteration 4 RMS(Cart)= 0.00196915 RMS(Int)= 0.00594147 Iteration 5 RMS(Cart)= 0.00131502 RMS(Int)= 0.00637241 Iteration 6 RMS(Cart)= 0.00087829 RMS(Int)= 0.00667400 Iteration 7 RMS(Cart)= 0.00058666 RMS(Int)= 0.00688076 Iteration 8 RMS(Cart)= 0.00039188 RMS(Int)= 0.00702102 Iteration 9 RMS(Cart)= 0.00026178 RMS(Int)= 0.00711562 Iteration 10 RMS(Cart)= 0.00017488 RMS(Int)= 0.00717920 Iteration 11 RMS(Cart)= 0.00011683 RMS(Int)= 0.00722184 Iteration 12 RMS(Cart)= 0.00007805 RMS(Int)= 0.00725040 Iteration 13 RMS(Cart)= 0.00005214 RMS(Int)= 0.00726951 Iteration 14 RMS(Cart)= 0.00003483 RMS(Int)= 0.00728229 Iteration 15 RMS(Cart)= 0.00002327 RMS(Int)= 0.00729084 Iteration 16 RMS(Cart)= 0.00001555 RMS(Int)= 0.00729655 Iteration 17 RMS(Cart)= 0.00001039 RMS(Int)= 0.00730037 Iteration 18 RMS(Cart)= 0.00000694 RMS(Int)= 0.00730292 Iteration 19 RMS(Cart)= 0.00000464 RMS(Int)= 0.00730462 Iteration 20 RMS(Cart)= 0.00000310 RMS(Int)= 0.00730576 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00730652 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00730703 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00730737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161245 -0.440918 -0.124994 2 6 0 0.102257 -0.122027 1.351459 3 6 0 1.555272 -0.392105 1.779175 4 6 0 2.609928 0.476795 1.090241 5 1 0 3.600873 0.293939 1.512683 6 1 0 2.670936 0.275661 0.018758 7 1 0 2.389471 1.541106 1.216386 8 1 0 -1.208993 -0.262938 -0.380685 9 1 0 0.447665 0.170804 -0.793212 10 1 0 0.057527 -1.492026 -0.341336 11 1 0 1.770541 -1.458405 1.635108 12 1 0 1.637047 -0.211205 2.856481 13 6 0 -0.872654 -0.929331 2.215800 14 1 0 -1.911226 -0.708519 1.956128 15 1 0 -0.718244 -2.004258 2.077281 16 1 0 -0.739349 -0.709565 3.278386 17 1 0 -0.098375 0.943373 1.527894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533309 0.000000 3 C 2.564113 1.538550 0.000000 4 C 3.162023 2.591377 1.530332 0.000000 5 H 4.168397 3.526944 2.173973 1.092642 0.000000 6 H 2.924961 2.921020 2.188535 1.091903 1.759809 7 H 3.497695 2.831185 2.179433 1.094199 1.763721 8 H 1.093083 2.177052 3.510391 4.158724 5.199016 9 H 1.091554 2.191956 2.856718 2.883819 3.908330 10 H 1.095214 2.178177 2.819510 3.527098 4.379768 11 H 2.804467 2.156278 1.097311 2.178635 2.536891 12 H 3.489386 2.151424 1.095445 2.130597 2.432607 13 C 2.494788 1.532735 2.524693 3.920771 4.690758 14 H 2.732236 2.182593 3.485404 4.753479 5.620036 15 H 2.757588 2.177804 2.802995 4.266919 4.924963 16 H 3.462567 2.183243 2.759293 4.172899 4.791895 17 H 2.156908 1.098390 2.140372 2.782829 3.755853 6 7 8 9 10 6 H 0.000000 7 H 1.764904 0.000000 8 H 3.937447 4.330607 0.000000 9 H 2.369225 3.112367 1.761484 0.000000 10 H 3.175577 4.130903 1.765298 1.766750 0.000000 11 H 2.535800 3.091193 3.790803 3.209527 2.615699 12 H 3.059189 2.515283 4.310669 3.857567 3.789647 13 C 4.340049 4.212286 2.701655 3.465212 2.778634 14 H 5.071313 4.909585 2.480397 3.727794 3.125414 15 H 4.574067 4.792561 3.051987 3.785494 2.591121 16 H 4.819324 4.371142 3.716025 4.331508 3.788093 17 H 3.223726 2.577538 2.516214 2.506503 3.074003 11 12 13 14 15 11 H 0.000000 12 H 1.750737 0.000000 13 C 2.757463 2.687894 0.000000 14 H 3.771046 3.694347 1.093078 0.000000 15 H 2.586025 3.060979 1.094759 1.765452 0.000000 16 H 3.092034 2.464473 1.093232 1.766823 1.766163 17 H 3.045140 2.471818 2.140033 2.489691 3.061795 16 17 16 H 0.000000 17 H 2.491440 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3445765 3.3173157 2.5456519 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0284336291 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.25D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004307 -0.003980 -0.005854 Rot= 1.000000 0.000791 0.000331 -0.000259 Ang= 0.10 deg. 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. SCF Done: E(RB3LYP) = -197.833277798 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002266524 0.002581988 -0.001125881 2 6 -0.002122858 -0.002929738 0.000736601 3 6 -0.000582341 0.002118889 0.001934435 4 6 0.000139061 -0.001827300 -0.002140777 5 1 0.000015045 -0.000048707 -0.000086370 6 1 0.000159950 0.000289930 -0.000439485 7 1 -0.000324743 -0.000368793 0.000211162 8 1 0.000170075 0.000120020 0.000052661 9 1 0.000241102 -0.000031223 -0.000620243 10 1 0.000083038 0.000225278 0.000414591 11 1 0.001590672 0.000954006 -0.001117731 12 1 -0.001665928 -0.001365653 0.000750050 13 6 0.000373749 0.000580627 0.002910195 14 1 0.000109646 0.000037126 -0.000020740 15 1 0.000066247 0.000089055 -0.000019519 16 1 -0.000261158 -0.000223315 0.000298938 17 1 -0.000258081 -0.000202192 -0.001737885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929738 RMS 0.001143907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004090744 RMS 0.000926052 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 17 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00267 0.00311 0.01567 0.03715 Eigenvalues --- 0.04231 0.04509 0.04953 0.05289 0.05354 Eigenvalues --- 0.05400 0.05431 0.05520 0.05559 0.08117 Eigenvalues --- 0.11775 0.12291 0.12808 0.14480 0.14733 Eigenvalues --- 0.15540 0.16021 0.16169 0.16364 0.16743 Eigenvalues --- 0.17607 0.19464 0.22996 0.27352 0.27778 Eigenvalues --- 0.29592 0.31518 0.34329 0.34458 0.34477 Eigenvalues --- 0.34756 0.34768 0.34866 0.35008 0.35097 Eigenvalues --- 0.35158 0.35437 0.35659 0.357341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.57517758D-04 EMin= 2.38493709D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02403010 RMS(Int)= 0.00029705 Iteration 2 RMS(Cart)= 0.00034188 RMS(Int)= 0.00006216 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006216 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89753 0.00015 0.00000 -0.00011 -0.00011 2.89742 R2 2.06563 -0.00016 0.00000 0.00005 0.00005 2.06568 R3 2.06274 0.00050 0.00000 0.00023 0.00023 2.06297 R4 2.06965 -0.00028 0.00000 -0.00037 -0.00037 2.06929 R5 2.90744 -0.00084 0.00000 -0.00059 -0.00059 2.90684 R6 2.89645 0.00135 0.00000 0.00086 0.00086 2.89731 R7 2.07566 -0.00043 0.00000 -0.00040 -0.00040 2.07526 R8 2.89191 -0.00001 0.00000 0.00010 0.00010 2.89201 R9 2.07362 -0.00047 0.00000 -0.00035 -0.00035 2.07326 R10 2.07009 0.00039 0.00000 0.00019 0.00019 2.07028 R11 2.06479 -0.00001 0.00000 0.00007 0.00007 2.06487 R12 2.06340 0.00039 0.00000 0.00032 0.00032 2.06372 R13 2.06774 -0.00027 0.00000 -0.00041 -0.00041 2.06733 R14 2.06562 -0.00009 0.00000 -0.00003 -0.00003 2.06559 R15 2.06880 -0.00008 0.00000 0.00002 0.00002 2.06882 R16 2.06591 0.00021 0.00000 -0.00014 -0.00014 2.06577 A1 1.93489 -0.00006 0.00000 0.00115 0.00115 1.93604 A2 1.95741 0.00070 0.00000 0.00087 0.00087 1.95828 A3 1.93423 -0.00068 0.00000 -0.00198 -0.00198 1.93224 A4 1.87576 -0.00019 0.00000 -0.00039 -0.00039 1.87536 A5 1.87709 0.00030 0.00000 0.00044 0.00044 1.87753 A6 1.88125 -0.00006 0.00000 -0.00008 -0.00008 1.88117 A7 1.97521 -0.00240 0.00000 -0.01110 -0.01125 1.96396 A8 1.90092 0.00409 0.00000 0.02737 0.02743 1.92835 A9 1.90182 -0.00131 0.00000 -0.01861 -0.01869 1.88313 A10 1.92994 -0.00114 0.00000 -0.00082 -0.00078 1.92915 A11 1.87352 0.00142 0.00000 0.00207 0.00190 1.87542 A12 1.87981 -0.00069 0.00000 0.00062 0.00075 1.88056 A13 2.01090 -0.00105 0.00000 -0.00211 -0.00223 2.00867 A14 1.89584 0.00158 0.00000 0.00256 0.00239 1.89823 A15 1.89116 -0.00096 0.00000 -0.00098 -0.00108 1.89007 A16 1.93632 -0.00178 0.00000 -0.02281 -0.02280 1.91352 A17 1.87289 0.00247 0.00000 0.02424 0.02428 1.89718 A18 1.84933 -0.00019 0.00000 -0.00002 0.00014 1.84946 A19 1.93473 0.00009 0.00000 0.00098 0.00098 1.93571 A20 1.95593 0.00063 0.00000 0.00097 0.00097 1.95690 A21 1.94070 -0.00080 0.00000 -0.00162 -0.00162 1.93908 A22 1.87328 -0.00020 0.00000 -0.00045 -0.00045 1.87283 A23 1.87647 0.00027 0.00000 0.00028 0.00028 1.87675 A24 1.87922 0.00002 0.00000 -0.00018 -0.00018 1.87904 A25 1.94333 -0.00019 0.00000 -0.00011 -0.00011 1.94322 A26 1.93489 -0.00020 0.00000 -0.00005 -0.00005 1.93484 A27 1.94408 0.00064 0.00000 0.00010 0.00010 1.94418 A28 1.87790 0.00011 0.00000 -0.00019 -0.00019 1.87772 A29 1.88194 -0.00018 0.00000 0.00017 0.00017 1.88211 A30 1.87881 -0.00018 0.00000 0.00008 0.00008 1.87889 D1 3.11348 0.00014 0.00000 0.01853 0.01845 3.13192 D2 0.95937 0.00024 0.00000 0.00705 0.00701 0.96638 D3 -1.08684 -0.00050 0.00000 0.00136 0.00149 -1.08535 D4 -1.07292 0.00032 0.00000 0.01942 0.01933 -1.05359 D5 3.05615 0.00043 0.00000 0.00794 0.00790 3.06405 D6 1.00995 -0.00031 0.00000 0.00225 0.00238 1.01232 D7 1.03040 0.00025 0.00000 0.01853 0.01845 1.04885 D8 -1.12371 0.00035 0.00000 0.00705 0.00701 -1.11670 D9 3.11327 -0.00039 0.00000 0.00136 0.00149 3.11476 D10 1.11701 -0.00281 0.00000 0.00000 -0.00000 1.11701 D11 -1.06714 -0.00095 0.00000 0.02987 0.02990 -1.03724 D12 -3.06863 -0.00104 0.00000 0.02907 0.02906 -3.03957 D13 -3.02813 -0.00005 0.00000 0.02709 0.02705 -3.00108 D14 1.07091 0.00182 0.00000 0.05697 0.05695 1.12786 D15 -0.93058 0.00172 0.00000 0.05617 0.05612 -0.87446 D16 -0.98207 -0.00067 0.00000 0.02860 0.02863 -0.95344 D17 3.11697 0.00119 0.00000 0.05848 0.05853 -3.10768 D18 1.11548 0.00110 0.00000 0.05767 0.05770 1.17318 D19 -1.01083 -0.00034 0.00000 0.01176 0.01176 -0.99907 D20 1.07924 -0.00047 0.00000 0.01141 0.01142 1.09066 D21 -3.11223 -0.00042 0.00000 0.01154 0.01155 -3.10068 D22 3.09148 0.00061 0.00000 0.00728 0.00722 3.09870 D23 -1.10163 0.00049 0.00000 0.00693 0.00687 -1.09476 D24 0.99008 0.00054 0.00000 0.00706 0.00700 0.99709 D25 1.04930 -0.00007 0.00000 0.00487 0.00493 1.05423 D26 3.13937 -0.00019 0.00000 0.00453 0.00459 -3.13922 D27 -1.05210 -0.00014 0.00000 0.00466 0.00472 -1.04738 D28 3.04755 -0.00005 0.00000 0.02213 0.02211 3.06966 D29 -1.14311 0.00018 0.00000 0.02289 0.02287 -1.12025 D30 0.96113 0.00008 0.00000 0.02219 0.02217 0.98330 D31 -1.07265 -0.00019 0.00000 0.00514 0.00523 -1.06741 D32 1.01988 0.00004 0.00000 0.00589 0.00599 1.02586 D33 3.12412 -0.00006 0.00000 0.00519 0.00529 3.12941 D34 0.94001 0.00005 0.00000 0.00696 0.00688 0.94689 D35 3.03253 0.00028 0.00000 0.00771 0.00763 3.04017 D36 -1.14641 0.00018 0.00000 0.00701 0.00694 -1.13947 Item Value Threshold Converged? Maximum Force 0.002846 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.082579 0.001800 NO RMS Displacement 0.024064 0.001200 NO Predicted change in Energy=-2.849919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147936 -0.444721 -0.131310 2 6 0 0.097265 -0.131877 1.349521 3 6 0 1.551119 -0.398655 1.775320 4 6 0 2.599481 0.482251 1.091932 5 1 0 3.595931 0.286922 1.495519 6 1 0 2.645088 0.306964 0.014985 7 1 0 2.383526 1.543494 1.246617 8 1 0 -1.189705 -0.255575 -0.403023 9 1 0 0.477343 0.161082 -0.789937 10 1 0 0.063490 -1.497712 -0.344799 11 1 0 1.783369 -1.455612 1.594813 12 1 0 1.623957 -0.254904 2.858946 13 6 0 -0.875400 -0.921794 2.233048 14 1 0 -1.914641 -0.708474 1.969875 15 1 0 -0.719495 -1.999259 2.117794 16 1 0 -0.741035 -0.678632 3.290314 17 1 0 -0.100925 0.936884 1.505941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533250 0.000000 3 C 2.554241 1.538235 0.000000 4 C 3.147046 2.589322 1.530385 0.000000 5 H 4.147097 3.526666 2.174756 1.092680 0.000000 6 H 2.896103 2.909462 2.189394 1.092072 1.759683 7 H 3.501425 2.836273 2.178157 1.093984 1.763761 8 H 1.093109 2.177843 3.503964 4.139710 5.176975 9 H 1.091678 2.192617 2.836697 2.854479 3.868428 10 H 1.095020 2.176549 2.813516 3.523591 4.364611 11 H 2.780528 2.157635 1.097124 2.161999 2.516280 12 H 3.480986 2.150416 1.095543 2.148810 2.457884 13 C 2.519324 1.533189 2.524121 3.917689 4.690176 14 H 2.757861 2.182904 3.485016 4.750359 5.619808 15 H 2.793159 2.178178 2.799091 4.269178 4.923084 16 H 3.480516 2.183658 2.761804 4.164082 4.791958 17 H 2.142810 1.098178 2.141373 2.769528 3.753572 6 7 8 9 10 6 H 0.000000 7 H 1.764749 0.000000 8 H 3.898309 4.327348 0.000000 9 H 2.316959 3.113222 1.761350 0.000000 10 H 3.170323 4.142958 1.765444 1.766641 0.000000 11 H 2.518947 3.078322 3.777645 3.163295 2.592653 12 H 3.073519 2.531953 4.307799 3.847352 3.774070 13 C 4.338605 4.203724 2.737061 3.484391 2.803300 14 H 5.063975 4.905986 2.522161 3.754236 3.145412 15 H 4.589214 4.789445 3.100975 3.815023 2.632295 16 H 4.813004 4.344815 3.744464 4.340278 3.812112 17 H 3.187528 2.570548 2.500308 2.491449 3.062601 11 12 13 14 15 11 H 0.000000 12 H 1.750755 0.000000 13 C 2.785921 2.661443 0.000000 14 H 3.791328 3.676663 1.093063 0.000000 15 H 2.614075 3.013942 1.094770 1.765328 0.000000 16 H 3.138636 2.441067 1.093157 1.766861 1.766161 17 H 3.046719 2.495235 2.140837 2.492390 3.062341 16 17 16 H 0.000000 17 H 2.490706 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2846871 3.3333258 2.5487875 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0368106767 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.32D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001379 -0.006169 0.000155 Rot= 1.000000 0.000807 0.000207 -0.000301 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833569920 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015697 0.000084900 -0.000071105 2 6 -0.000161825 -0.000181400 0.000117712 3 6 0.000011143 0.000181114 0.000221404 4 6 0.000035651 -0.000153092 -0.000105022 5 1 -0.000015545 -0.000011707 -0.000012210 6 1 -0.000057244 0.000002900 -0.000017808 7 1 -0.000022283 0.000005049 0.000015957 8 1 0.000029564 0.000013127 -0.000011476 9 1 0.000087023 0.000008679 0.000020691 10 1 -0.000018530 -0.000019470 -0.000020852 11 1 0.000116301 0.000074687 -0.000062455 12 1 0.000027939 -0.000070772 0.000006528 13 6 0.000031693 0.000064622 -0.000006104 14 1 -0.000021672 -0.000011783 -0.000011372 15 1 0.000005093 -0.000002387 0.000000133 16 1 -0.000006363 0.000009812 0.000015539 17 1 -0.000025244 0.000005720 -0.000079561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221404 RMS 0.000071492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189549 RMS 0.000057984 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 17 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-04 DEPred=-2.85D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.0735D+00 4.4896D-01 Trust test= 1.03D+00 RLast= 1.50D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00265 0.00311 0.01541 0.03700 Eigenvalues --- 0.04242 0.04560 0.04903 0.05285 0.05353 Eigenvalues --- 0.05401 0.05432 0.05519 0.05559 0.08119 Eigenvalues --- 0.11757 0.12283 0.12806 0.14419 0.14751 Eigenvalues --- 0.15515 0.16019 0.16195 0.16358 0.16742 Eigenvalues --- 0.17619 0.19588 0.22985 0.27286 0.27791 Eigenvalues --- 0.29628 0.31519 0.34326 0.34456 0.34477 Eigenvalues --- 0.34757 0.34768 0.34866 0.35005 0.35097 Eigenvalues --- 0.35159 0.35442 0.35631 0.357331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.57614988D-06 EMin= 2.38332459D-03 Quartic linear search produced a step of 0.05191. Iteration 1 RMS(Cart)= 0.00376492 RMS(Int)= 0.00001081 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89742 0.00005 -0.00001 0.00013 0.00013 2.89755 R2 2.06568 -0.00002 0.00000 -0.00005 -0.00005 2.06562 R3 2.06297 0.00004 0.00001 0.00000 0.00001 2.06299 R4 2.06929 0.00002 -0.00002 0.00010 0.00008 2.06937 R5 2.90684 0.00010 -0.00003 0.00058 0.00055 2.90739 R6 2.89731 -0.00004 0.00004 -0.00034 -0.00030 2.89701 R7 2.07526 -0.00000 -0.00002 0.00006 0.00004 2.07529 R8 2.89201 -0.00008 0.00001 -0.00023 -0.00023 2.89178 R9 2.07326 -0.00004 -0.00002 -0.00000 -0.00002 2.07324 R10 2.07028 -0.00000 0.00001 -0.00009 -0.00008 2.07019 R11 2.06487 -0.00002 0.00000 -0.00005 -0.00005 2.06482 R12 2.06372 0.00002 0.00002 -0.00000 0.00002 2.06373 R13 2.06733 0.00001 -0.00002 0.00007 0.00005 2.06738 R14 2.06559 0.00002 -0.00000 0.00006 0.00006 2.06565 R15 2.06882 0.00000 0.00000 0.00001 0.00001 2.06883 R16 2.06577 0.00002 -0.00001 0.00003 0.00003 2.06579 A1 1.93604 0.00003 0.00006 0.00003 0.00009 1.93613 A2 1.95828 -0.00009 0.00005 -0.00062 -0.00057 1.95771 A3 1.93224 0.00004 -0.00010 0.00044 0.00034 1.93258 A4 1.87536 0.00003 -0.00002 0.00022 0.00020 1.87556 A5 1.87753 -0.00002 0.00002 -0.00002 -0.00000 1.87752 A6 1.88117 0.00001 -0.00000 -0.00003 -0.00003 1.88114 A7 1.96396 -0.00016 -0.00058 0.00004 -0.00055 1.96340 A8 1.92835 0.00012 0.00142 -0.00060 0.00082 1.92917 A9 1.88313 -0.00004 -0.00097 -0.00021 -0.00119 1.88194 A10 1.92915 0.00008 -0.00004 0.00066 0.00062 1.92978 A11 1.87542 0.00004 0.00010 -0.00008 0.00001 1.87543 A12 1.88056 -0.00004 0.00004 0.00020 0.00024 1.88081 A13 2.00867 -0.00019 -0.00012 -0.00037 -0.00049 2.00818 A14 1.89823 0.00012 0.00012 -0.00000 0.00011 1.89834 A15 1.89007 0.00009 -0.00006 0.00115 0.00109 1.89116 A16 1.91352 -0.00009 -0.00118 -0.00066 -0.00184 1.91168 A17 1.89718 0.00011 0.00126 -0.00007 0.00120 1.89837 A18 1.84946 -0.00003 0.00001 -0.00000 0.00001 1.84948 A19 1.93571 0.00001 0.00005 0.00006 0.00011 1.93582 A20 1.95690 -0.00005 0.00005 -0.00049 -0.00044 1.95646 A21 1.93908 -0.00003 -0.00008 0.00026 0.00018 1.93926 A22 1.87283 0.00003 -0.00002 0.00018 0.00016 1.87299 A23 1.87675 0.00002 0.00001 0.00008 0.00009 1.87684 A24 1.87904 0.00002 -0.00001 -0.00007 -0.00008 1.87896 A25 1.94322 0.00001 -0.00001 0.00011 0.00010 1.94332 A26 1.93484 -0.00001 -0.00000 -0.00010 -0.00010 1.93474 A27 1.94418 0.00000 0.00001 -0.00005 -0.00004 1.94413 A28 1.87772 -0.00000 -0.00001 -0.00003 -0.00004 1.87768 A29 1.88211 -0.00000 0.00001 0.00003 0.00004 1.88215 A30 1.87889 0.00000 0.00000 0.00003 0.00004 1.87893 D1 3.13192 0.00008 0.00096 0.00641 0.00736 3.13929 D2 0.96638 0.00000 0.00036 0.00597 0.00634 0.97272 D3 -1.08535 0.00000 0.00008 0.00620 0.00629 -1.07906 D4 -1.05359 0.00008 0.00100 0.00629 0.00729 -1.04630 D5 3.06405 0.00001 0.00041 0.00585 0.00626 3.07031 D6 1.01232 0.00000 0.00012 0.00608 0.00621 1.01853 D7 1.04885 0.00005 0.00096 0.00614 0.00709 1.05594 D8 -1.11670 -0.00002 0.00036 0.00570 0.00606 -1.11063 D9 3.11476 -0.00002 0.00008 0.00593 0.00601 3.12078 D10 1.11701 -0.00017 -0.00000 0.00000 0.00000 1.11701 D11 -1.03724 -0.00001 0.00155 0.00113 0.00269 -1.03455 D12 -3.03957 -0.00008 0.00151 0.00053 0.00204 -3.03753 D13 -3.00108 -0.00007 0.00140 -0.00026 0.00114 -2.99994 D14 1.12786 0.00009 0.00296 0.00087 0.00383 1.13169 D15 -0.87446 0.00002 0.00291 0.00027 0.00318 -0.87129 D16 -0.95344 -0.00005 0.00149 0.00029 0.00178 -0.95166 D17 -3.10768 0.00011 0.00304 0.00142 0.00447 -3.10322 D18 1.17318 0.00004 0.00299 0.00082 0.00382 1.17700 D19 -0.99907 -0.00001 0.00061 0.00289 0.00350 -0.99557 D20 1.09066 -0.00002 0.00059 0.00287 0.00346 1.09412 D21 -3.10068 -0.00002 0.00060 0.00281 0.00341 -3.09727 D22 3.09870 0.00005 0.00037 0.00280 0.00317 3.10187 D23 -1.09476 0.00005 0.00036 0.00277 0.00313 -1.09163 D24 0.99709 0.00005 0.00036 0.00272 0.00308 1.00017 D25 1.05423 -0.00001 0.00026 0.00241 0.00267 1.05690 D26 -3.13922 -0.00002 0.00024 0.00239 0.00263 -3.13660 D27 -1.04738 -0.00002 0.00024 0.00233 0.00258 -1.04480 D28 3.06966 0.00005 0.00115 0.00474 0.00589 3.07555 D29 -1.12025 0.00007 0.00119 0.00468 0.00587 -1.11438 D30 0.98330 0.00004 0.00115 0.00444 0.00558 0.98888 D31 -1.06741 0.00000 0.00027 0.00395 0.00423 -1.06319 D32 1.02586 0.00002 0.00031 0.00389 0.00420 1.03007 D33 3.12941 -0.00001 0.00027 0.00364 0.00392 3.13333 D34 0.94689 -0.00002 0.00036 0.00355 0.00390 0.95080 D35 3.04017 -0.00001 0.00040 0.00349 0.00388 3.04405 D36 -1.13947 -0.00003 0.00036 0.00325 0.00360 -1.13587 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.011586 0.001800 NO RMS Displacement 0.003765 0.001200 NO Predicted change in Energy=-1.990011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147146 -0.445605 -0.131253 2 6 0 0.097055 -0.132675 1.349794 3 6 0 1.551364 -0.398624 1.775603 4 6 0 2.598501 0.483412 1.092063 5 1 0 3.596158 0.284889 1.491017 6 1 0 2.639475 0.312238 0.014261 7 1 0 2.384809 1.544415 1.251656 8 1 0 -1.187107 -0.250220 -0.405356 9 1 0 0.483474 0.155852 -0.788782 10 1 0 0.058242 -1.500066 -0.343589 11 1 0 1.785300 -1.454722 1.592333 12 1 0 1.624808 -0.257384 2.859474 13 6 0 -0.875786 -0.921736 2.233618 14 1 0 -1.914964 -0.711089 1.967934 15 1 0 -0.717689 -1.999231 2.121619 16 1 0 -0.743774 -0.675367 3.290452 17 1 0 -0.101290 0.936295 1.504712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533317 0.000000 3 C 2.554064 1.538524 0.000000 4 C 3.146133 2.589058 1.530265 0.000000 5 H 4.144600 3.526759 2.174710 1.092655 0.000000 6 H 2.891497 2.906114 2.188981 1.092080 1.759773 7 H 3.504771 2.838324 2.178200 1.094012 1.763821 8 H 1.093081 2.177944 3.503973 4.136582 5.173219 9 H 1.091685 2.192276 2.832650 2.849248 3.860432 10 H 1.095061 2.176881 2.816658 3.528200 4.366771 11 H 2.779103 2.157963 1.097113 2.160539 2.513109 12 H 3.481336 2.151445 1.095499 2.149558 2.460275 13 C 2.519967 1.533030 2.524773 3.917686 4.691022 14 H 2.757218 2.182860 3.485693 4.750300 5.620666 15 H 2.795479 2.177970 2.798262 4.268562 4.921803 16 H 3.480923 2.183498 2.763876 4.164911 4.795317 17 H 2.141993 1.098197 2.141647 2.768439 3.754416 6 7 8 9 10 6 H 0.000000 7 H 1.764727 0.000000 8 H 3.890394 4.327238 0.000000 9 H 2.306008 3.115537 1.761463 0.000000 10 H 3.174156 4.150492 1.765454 1.766659 0.000000 11 H 2.518347 3.077385 3.778464 3.155695 2.594721 12 H 3.073964 2.531633 4.308832 3.844890 3.775977 13 C 4.336508 4.204478 2.740810 3.484779 2.801583 14 H 5.060331 4.907994 2.524813 3.755473 3.139931 15 H 4.588507 4.789547 3.108858 3.815444 2.632201 16 H 4.811981 4.344210 3.746504 4.340186 3.811773 17 H 3.181616 2.571874 2.497033 2.492219 3.062274 11 12 13 14 15 11 H 0.000000 12 H 1.750721 0.000000 13 C 2.788674 2.661960 0.000000 14 H 3.792891 3.678407 1.093092 0.000000 15 H 2.615643 3.010939 1.094776 1.765332 0.000000 16 H 3.144395 2.443488 1.093171 1.766923 1.766201 17 H 3.046943 2.497932 2.140894 2.493564 3.062325 16 17 16 H 0.000000 17 H 2.489801 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2836485 3.3335932 2.5489308 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0368097239 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.32D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000079 -0.000724 0.000129 Rot= 1.000000 0.000077 0.000034 -0.000108 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.833572050 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018993 -0.000006630 -0.000028339 2 6 0.000006295 -0.000031888 0.000051051 3 6 -0.000040491 -0.000000602 0.000003276 4 6 0.000033277 0.000007973 -0.000032971 5 1 -0.000003381 -0.000001704 -0.000000866 6 1 -0.000008696 -0.000000096 0.000014584 7 1 -0.000010756 -0.000001096 0.000003860 8 1 0.000011823 0.000001903 -0.000007699 9 1 0.000014433 0.000001881 0.000000887 10 1 -0.000002022 0.000003178 -0.000004642 11 1 -0.000002019 0.000002292 0.000011558 12 1 0.000018037 0.000005702 -0.000001014 13 6 0.000025319 0.000022948 -0.000024365 14 1 -0.000006270 -0.000002464 -0.000001350 15 1 -0.000005595 -0.000003362 0.000002745 16 1 -0.000004073 0.000001535 0.000004185 17 1 -0.000006886 0.000000431 0.000009101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051051 RMS 0.000015462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036469 RMS 0.000010376 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 17 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.13D-06 DEPred=-1.99D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.0735D+00 8.2368D-02 Trust test= 1.07D+00 RLast= 2.75D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00249 0.00310 0.01600 0.03708 Eigenvalues --- 0.04251 0.04564 0.04898 0.05278 0.05355 Eigenvalues --- 0.05391 0.05431 0.05517 0.05555 0.08069 Eigenvalues --- 0.11847 0.12279 0.12801 0.14344 0.14749 Eigenvalues --- 0.15489 0.16016 0.16139 0.16351 0.16743 Eigenvalues --- 0.17649 0.19375 0.22801 0.27182 0.27912 Eigenvalues --- 0.29614 0.31450 0.34314 0.34457 0.34476 Eigenvalues --- 0.34757 0.34768 0.34853 0.35007 0.35095 Eigenvalues --- 0.35159 0.35434 0.35598 0.357441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.27619458D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11117 -0.11117 Iteration 1 RMS(Cart)= 0.00045422 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89755 0.00004 0.00001 0.00012 0.00013 2.89768 R2 2.06562 -0.00001 -0.00001 -0.00002 -0.00003 2.06560 R3 2.06299 0.00001 0.00000 0.00002 0.00002 2.06300 R4 2.06937 -0.00000 0.00001 -0.00002 -0.00001 2.06936 R5 2.90739 -0.00002 0.00006 -0.00010 -0.00004 2.90735 R6 2.89701 -0.00003 -0.00003 -0.00006 -0.00009 2.89692 R7 2.07529 0.00000 0.00000 0.00001 0.00001 2.07530 R8 2.89178 0.00002 -0.00003 0.00010 0.00007 2.89185 R9 2.07324 -0.00000 -0.00000 -0.00001 -0.00001 2.07323 R10 2.07019 0.00000 -0.00001 0.00002 0.00001 2.07020 R11 2.06482 -0.00000 -0.00001 -0.00001 -0.00001 2.06481 R12 2.06373 -0.00001 0.00000 -0.00004 -0.00004 2.06369 R13 2.06738 0.00000 0.00001 -0.00001 -0.00000 2.06738 R14 2.06565 0.00001 0.00001 0.00001 0.00002 2.06566 R15 2.06883 0.00000 0.00000 0.00001 0.00001 2.06883 R16 2.06579 0.00000 0.00000 0.00001 0.00001 2.06581 A1 1.93613 0.00001 0.00001 0.00008 0.00009 1.93621 A2 1.95771 -0.00002 -0.00006 -0.00003 -0.00009 1.95762 A3 1.93258 0.00001 0.00004 0.00000 0.00004 1.93262 A4 1.87556 0.00000 0.00002 -0.00004 -0.00002 1.87554 A5 1.87752 -0.00001 -0.00000 0.00003 0.00003 1.87755 A6 1.88114 -0.00000 -0.00000 -0.00004 -0.00004 1.88110 A7 1.96340 -0.00003 -0.00006 -0.00001 -0.00007 1.96333 A8 1.92917 0.00001 0.00009 -0.00006 0.00003 1.92920 A9 1.88194 0.00000 -0.00013 0.00013 -0.00000 1.88194 A10 1.92978 0.00002 0.00007 0.00005 0.00012 1.92989 A11 1.87543 0.00000 0.00000 -0.00001 -0.00000 1.87542 A12 1.88081 -0.00001 0.00003 -0.00010 -0.00007 1.88074 A13 2.00818 -0.00003 -0.00006 -0.00004 -0.00010 2.00808 A14 1.89834 0.00001 0.00001 0.00006 0.00008 1.89842 A15 1.89116 0.00002 0.00012 0.00002 0.00014 1.89130 A16 1.91168 0.00001 -0.00020 0.00025 0.00005 1.91173 A17 1.89837 0.00000 0.00013 -0.00025 -0.00012 1.89825 A18 1.84948 -0.00001 0.00000 -0.00004 -0.00004 1.84943 A19 1.93582 0.00000 0.00001 0.00002 0.00003 1.93586 A20 1.95646 -0.00001 -0.00005 0.00001 -0.00004 1.95641 A21 1.93926 -0.00001 0.00002 -0.00013 -0.00011 1.93915 A22 1.87299 0.00000 0.00002 0.00003 0.00005 1.87303 A23 1.87684 0.00001 0.00001 0.00006 0.00007 1.87691 A24 1.87896 0.00001 -0.00001 0.00003 0.00002 1.87898 A25 1.94332 0.00000 0.00001 -0.00001 0.00000 1.94333 A26 1.93474 0.00001 -0.00001 0.00007 0.00005 1.93479 A27 1.94413 0.00000 -0.00000 0.00004 0.00003 1.94416 A28 1.87768 -0.00001 -0.00000 -0.00005 -0.00005 1.87763 A29 1.88215 -0.00000 0.00000 -0.00004 -0.00004 1.88212 A30 1.87893 -0.00000 0.00000 -0.00001 -0.00001 1.87892 D1 3.13929 0.00002 0.00082 0.00033 0.00115 3.14044 D2 0.97272 -0.00000 0.00070 0.00032 0.00103 0.97374 D3 -1.07906 0.00000 0.00070 0.00040 0.00110 -1.07796 D4 -1.04630 0.00001 0.00081 0.00031 0.00112 -1.04518 D5 3.07031 -0.00000 0.00070 0.00030 0.00100 3.07131 D6 1.01853 0.00000 0.00069 0.00038 0.00107 1.01961 D7 1.05594 0.00001 0.00079 0.00025 0.00104 1.05698 D8 -1.11063 -0.00001 0.00067 0.00024 0.00091 -1.10972 D9 3.12078 -0.00000 0.00067 0.00032 0.00099 3.12176 D10 1.11701 -0.00001 0.00000 0.00000 0.00000 1.11701 D11 -1.03455 -0.00001 0.00030 -0.00035 -0.00005 -1.03461 D12 -3.03753 -0.00002 0.00023 -0.00034 -0.00012 -3.03764 D13 -2.99994 -0.00000 0.00013 -0.00005 0.00007 -2.99986 D14 1.13169 0.00000 0.00043 -0.00040 0.00002 1.13171 D15 -0.87129 -0.00001 0.00035 -0.00040 -0.00004 -0.87133 D16 -0.95166 -0.00000 0.00020 -0.00015 0.00005 -0.95161 D17 -3.10322 0.00000 0.00050 -0.00050 -0.00000 -3.10322 D18 1.17700 -0.00001 0.00042 -0.00049 -0.00007 1.17693 D19 -0.99557 -0.00000 0.00039 -0.00001 0.00038 -0.99519 D20 1.09412 -0.00001 0.00038 -0.00003 0.00036 1.09447 D21 -3.09727 -0.00000 0.00038 0.00003 0.00041 -3.09687 D22 3.10187 0.00001 0.00035 0.00002 0.00037 3.10224 D23 -1.09163 0.00000 0.00035 -0.00000 0.00035 -1.09128 D24 1.00017 0.00001 0.00034 0.00005 0.00039 1.00056 D25 1.05690 0.00000 0.00030 0.00006 0.00035 1.05725 D26 -3.13660 -0.00000 0.00029 0.00004 0.00033 -3.13627 D27 -1.04480 0.00000 0.00029 0.00009 0.00037 -1.04443 D28 3.07555 0.00001 0.00065 -0.00038 0.00027 3.07582 D29 -1.11438 0.00001 0.00065 -0.00033 0.00032 -1.11406 D30 0.98888 0.00000 0.00062 -0.00038 0.00024 0.98912 D31 -1.06319 -0.00000 0.00047 -0.00013 0.00034 -1.06284 D32 1.03007 0.00000 0.00047 -0.00007 0.00039 1.03046 D33 3.13333 -0.00000 0.00044 -0.00013 0.00031 3.13364 D34 0.95080 -0.00000 0.00043 -0.00018 0.00025 0.95104 D35 3.04405 -0.00000 0.00043 -0.00013 0.00030 3.04435 D36 -1.13587 -0.00001 0.00040 -0.00018 0.00022 -1.13566 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001825 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-3.632510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147077 -0.445661 -0.131246 2 6 0 0.097084 -0.132784 1.349891 3 6 0 1.551407 -0.398688 1.775607 4 6 0 2.598388 0.483541 1.091993 5 1 0 3.596160 0.284941 1.490604 6 1 0 2.639001 0.312648 0.014154 7 1 0 2.384623 1.544474 1.251950 8 1 0 -1.186732 -0.249254 -0.405726 9 1 0 0.484366 0.155125 -0.788615 10 1 0 0.057365 -1.500325 -0.343461 11 1 0 1.785447 -1.454756 1.592327 12 1 0 1.625070 -0.257443 2.859466 13 6 0 -0.875790 -0.921786 2.233650 14 1 0 -1.914954 -0.711374 1.967689 15 1 0 -0.717546 -1.999295 2.121949 16 1 0 -0.744092 -0.675161 3.290470 17 1 0 -0.101288 0.936180 1.504851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533387 0.000000 3 C 2.554045 1.538504 0.000000 4 C 3.145999 2.588994 1.530303 0.000000 5 H 4.144394 3.526731 2.174762 1.092649 0.000000 6 H 2.891090 2.905847 2.188967 1.092058 1.759780 7 H 3.504765 2.838243 2.178152 1.094012 1.763860 8 H 1.093068 2.178059 3.503991 4.136095 5.172764 9 H 1.091694 2.192279 2.832052 2.848444 3.859398 10 H 1.095056 2.176967 2.817129 3.528888 4.367384 11 H 2.779141 2.157998 1.097108 2.160602 2.513081 12 H 3.481421 2.151534 1.095503 2.149503 2.460317 13 C 2.520011 1.532983 2.524820 3.917682 4.691124 14 H 2.757086 2.182828 3.485732 4.750255 5.620733 15 H 2.795730 2.177971 2.798221 4.268571 4.921828 16 H 3.480983 2.183482 2.764156 4.165100 4.795738 17 H 2.142054 1.098202 2.141631 2.768318 3.754389 6 7 8 9 10 6 H 0.000000 7 H 1.764722 0.000000 8 H 3.889507 4.326653 0.000000 9 H 2.304713 3.115313 1.761447 0.000000 10 H 3.174839 4.151177 1.765456 1.766638 0.000000 11 H 2.518512 3.077377 3.778796 3.154903 2.595307 12 H 3.073900 2.531390 4.309034 3.844465 3.776400 13 C 4.336328 4.204339 2.741403 3.484802 2.801247 14 H 5.059983 4.907902 2.525264 3.755632 3.139092 15 H 4.588495 4.789431 3.109971 3.815429 2.632053 16 H 4.811999 4.344099 3.746891 4.340209 3.811651 17 H 3.181219 2.571718 2.496747 2.492594 3.062349 11 12 13 14 15 11 H 0.000000 12 H 1.750691 0.000000 13 C 2.788823 2.662198 0.000000 14 H 3.792952 3.678736 1.093102 0.000000 15 H 2.615721 3.010951 1.094780 1.765311 0.000000 16 H 3.144841 2.444009 1.093177 1.766913 1.766204 17 H 3.046964 2.498005 2.140803 2.493600 3.062286 16 17 16 H 0.000000 17 H 2.489588 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2835197 3.3336524 2.5489672 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0368032405 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.32D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000023 -0.000064 0.000023 Rot= 1.000000 0.000000 -0.000003 -0.000012 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.833572092 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001100 0.000008962 -0.000008446 2 6 0.000000084 -0.000025088 0.000014261 3 6 -0.000012646 0.000010146 0.000007881 4 6 0.000011784 -0.000002389 -0.000018267 5 1 -0.000002192 -0.000000234 0.000001227 6 1 -0.000000296 0.000000161 0.000004281 7 1 -0.000002844 0.000000008 0.000001100 8 1 0.000002434 -0.000000854 -0.000000373 9 1 0.000003666 -0.000000039 0.000001589 10 1 -0.000000173 0.000000766 0.000000746 11 1 -0.000003351 0.000000154 0.000004021 12 1 0.000002455 0.000003191 0.000000094 13 6 0.000005729 0.000005533 -0.000011173 14 1 -0.000001579 -0.000000479 -0.000000432 15 1 -0.000002470 -0.000000744 0.000001608 16 1 -0.000000618 0.000000938 0.000001011 17 1 -0.000001081 -0.000000031 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025088 RMS 0.000006410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011107 RMS 0.000003322 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 17 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.23D-08 DEPred=-3.63D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.48D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00239 0.00246 0.00307 0.01576 0.03689 Eigenvalues --- 0.04249 0.04556 0.04883 0.05252 0.05357 Eigenvalues --- 0.05397 0.05433 0.05518 0.05557 0.08013 Eigenvalues --- 0.11518 0.12289 0.12592 0.14266 0.14750 Eigenvalues --- 0.15429 0.15873 0.16075 0.16451 0.16746 Eigenvalues --- 0.17529 0.18789 0.22920 0.27299 0.27760 Eigenvalues --- 0.29777 0.30574 0.34256 0.34458 0.34478 Eigenvalues --- 0.34755 0.34771 0.34802 0.35008 0.35104 Eigenvalues --- 0.35160 0.35406 0.35581 0.357151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.45933979D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.31893 -0.34542 0.02649 Iteration 1 RMS(Cart)= 0.00008665 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 0.00000 0.00004 -0.00002 0.00002 2.89770 R2 2.06560 -0.00000 -0.00001 -0.00000 -0.00001 2.06559 R3 2.06300 0.00000 0.00001 -0.00000 0.00000 2.06301 R4 2.06936 -0.00000 -0.00000 -0.00000 -0.00001 2.06935 R5 2.90735 -0.00001 -0.00003 -0.00001 -0.00004 2.90732 R6 2.89692 -0.00001 -0.00002 -0.00001 -0.00003 2.89688 R7 2.07530 0.00000 0.00000 -0.00000 0.00000 2.07530 R8 2.89185 0.00001 0.00003 0.00002 0.00004 2.89190 R9 2.07323 -0.00000 -0.00000 -0.00000 -0.00001 2.07323 R10 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 R11 2.06481 -0.00000 -0.00000 -0.00001 -0.00001 2.06480 R12 2.06369 -0.00000 -0.00001 0.00000 -0.00001 2.06368 R13 2.06738 0.00000 -0.00000 0.00000 0.00000 2.06738 R14 2.06566 0.00000 0.00000 0.00000 0.00001 2.06567 R15 2.06883 0.00000 0.00000 -0.00000 0.00000 2.06884 R16 2.06581 0.00000 0.00000 0.00000 0.00001 2.06581 A1 1.93621 0.00000 0.00003 -0.00001 0.00001 1.93623 A2 1.95762 -0.00000 -0.00001 -0.00002 -0.00003 1.95759 A3 1.93262 0.00000 0.00000 -0.00001 -0.00001 1.93261 A4 1.87554 0.00000 -0.00001 0.00003 0.00002 1.87556 A5 1.87755 -0.00000 0.00001 0.00000 0.00001 1.87756 A6 1.88110 0.00000 -0.00001 0.00002 0.00000 1.88110 A7 1.96333 -0.00001 -0.00001 -0.00002 -0.00003 1.96330 A8 1.92920 0.00001 -0.00001 0.00000 -0.00001 1.92920 A9 1.88194 -0.00000 0.00003 -0.00003 0.00000 1.88194 A10 1.92989 0.00001 0.00002 0.00003 0.00005 1.92994 A11 1.87542 -0.00000 -0.00000 0.00000 0.00000 1.87542 A12 1.88074 -0.00000 -0.00003 0.00002 -0.00001 1.88072 A13 2.00808 -0.00000 -0.00002 -0.00000 -0.00002 2.00806 A14 1.89842 -0.00000 0.00002 -0.00000 0.00002 1.89844 A15 1.89130 0.00000 0.00002 -0.00000 0.00001 1.89131 A16 1.91173 0.00000 0.00006 -0.00001 0.00006 1.91178 A17 1.89825 0.00000 -0.00007 0.00001 -0.00006 1.89820 A18 1.84943 -0.00000 -0.00001 0.00001 -0.00001 1.84943 A19 1.93586 -0.00000 0.00001 -0.00002 -0.00001 1.93585 A20 1.95641 0.00000 -0.00000 0.00001 0.00001 1.95642 A21 1.93915 -0.00000 -0.00004 -0.00001 -0.00005 1.93910 A22 1.87303 0.00000 0.00001 0.00001 0.00002 1.87305 A23 1.87691 0.00000 0.00002 -0.00000 0.00002 1.87693 A24 1.87898 0.00000 0.00001 0.00000 0.00001 1.87899 A25 1.94333 0.00000 -0.00000 0.00001 0.00001 1.94333 A26 1.93479 0.00000 0.00002 0.00001 0.00003 1.93483 A27 1.94416 -0.00000 0.00001 -0.00001 -0.00000 1.94416 A28 1.87763 -0.00000 -0.00002 -0.00000 -0.00002 1.87761 A29 1.88212 -0.00000 -0.00001 0.00000 -0.00001 1.88211 A30 1.87892 -0.00000 -0.00000 -0.00001 -0.00001 1.87891 D1 3.14044 0.00000 0.00017 0.00003 0.00020 3.14064 D2 0.97374 -0.00000 0.00016 0.00001 0.00017 0.97391 D3 -1.07796 -0.00000 0.00018 0.00000 0.00019 -1.07777 D4 -1.04518 0.00000 0.00017 0.00004 0.00021 -1.04497 D5 3.07131 -0.00000 0.00015 0.00002 0.00018 3.07149 D6 1.01961 -0.00000 0.00018 0.00001 0.00019 1.01980 D7 1.05698 0.00000 0.00014 0.00004 0.00019 1.05716 D8 -1.10972 -0.00000 0.00013 0.00002 0.00015 -1.10956 D9 3.12176 -0.00000 0.00016 0.00002 0.00017 3.12193 D10 1.11701 -0.00001 0.00000 0.00000 0.00000 1.11701 D11 -1.03461 -0.00001 -0.00009 0.00002 -0.00007 -1.03468 D12 -3.03764 -0.00001 -0.00009 0.00001 -0.00008 -3.03772 D13 -2.99986 -0.00001 -0.00001 0.00001 0.00000 -2.99986 D14 1.13171 -0.00000 -0.00009 0.00003 -0.00007 1.13164 D15 -0.87133 -0.00000 -0.00010 0.00002 -0.00008 -0.87140 D16 -0.95161 -0.00000 -0.00003 0.00004 0.00001 -0.95159 D17 -3.10322 -0.00000 -0.00012 0.00006 -0.00006 -3.10328 D18 1.17693 -0.00000 -0.00012 0.00006 -0.00006 1.17687 D19 -0.99519 -0.00000 0.00003 -0.00003 0.00000 -0.99519 D20 1.09447 -0.00000 0.00002 -0.00002 0.00001 1.09448 D21 -3.09687 -0.00000 0.00004 -0.00002 0.00001 -3.09685 D22 3.10224 0.00000 0.00003 -0.00002 0.00002 3.10226 D23 -1.09128 0.00000 0.00003 -0.00001 0.00002 -1.09126 D24 1.00056 0.00000 0.00004 -0.00002 0.00003 1.00059 D25 1.05725 -0.00000 0.00004 -0.00005 -0.00000 1.05725 D26 -3.13627 -0.00000 0.00003 -0.00003 0.00000 -3.13627 D27 -1.04443 -0.00000 0.00005 -0.00004 0.00001 -1.04442 D28 3.07582 0.00000 -0.00007 -0.00005 -0.00012 3.07571 D29 -1.11406 0.00000 -0.00005 -0.00004 -0.00009 -1.11415 D30 0.98912 0.00000 -0.00007 -0.00003 -0.00010 0.98902 D31 -1.06284 -0.00000 -0.00000 -0.00006 -0.00007 -1.06291 D32 1.03046 -0.00000 0.00001 -0.00006 -0.00004 1.03042 D33 3.13364 -0.00000 -0.00001 -0.00005 -0.00005 3.13359 D34 0.95104 -0.00000 -0.00002 -0.00005 -0.00007 0.95097 D35 3.04435 -0.00000 -0.00001 -0.00004 -0.00005 3.04430 D36 -1.13566 -0.00000 -0.00003 -0.00003 -0.00006 -1.13572 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-2.156884D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5385 -DE/DX = 0.0 ! ! R6 R(2,13) 1.533 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0921 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.9368 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1633 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7309 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4607 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5757 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.779 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4905 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.5352 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.827 -DE/DX = 0.0 ! ! A10 A(3,2,13) 110.5747 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.4538 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.7582 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0546 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7714 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3636 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5339 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.7619 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.9648 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9164 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0942 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1049 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.317 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5389 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6577 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3445 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8555 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3924 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5802 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8375 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.654 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.9339 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) 55.7914 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -61.7626 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.8844 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 175.9732 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 58.4191 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.5603 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -63.5821 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) 178.8638 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 63.9999 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -59.2785 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -174.044 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) -171.8795 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 64.8421 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -49.9234 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -54.523 -DE/DX = 0.0 ! ! D17 D(17,2,3,11) -177.8014 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 67.4331 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.0201 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 62.7088 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -177.4375 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 177.7452 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -62.5259 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 57.3278 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 60.5762 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) -179.6949 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -59.8412 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 176.2316 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -63.8307 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 56.6725 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) -60.8965 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 59.0411 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) 179.5443 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 54.4908 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) 174.4285 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -65.0683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00996954 RMS(Int)= 0.00630143 Iteration 2 RMS(Cart)= 0.00005638 RMS(Int)= 0.00630132 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00630132 Iteration 1 RMS(Cart)= 0.00664607 RMS(Int)= 0.00420907 Iteration 2 RMS(Cart)= 0.00443349 RMS(Int)= 0.00465243 Iteration 3 RMS(Cart)= 0.00295868 RMS(Int)= 0.00535231 Iteration 4 RMS(Cart)= 0.00197502 RMS(Int)= 0.00593950 Iteration 5 RMS(Cart)= 0.00131865 RMS(Int)= 0.00637007 Iteration 6 RMS(Cart)= 0.00088054 RMS(Int)= 0.00667135 Iteration 7 RMS(Cart)= 0.00058804 RMS(Int)= 0.00687785 Iteration 8 RMS(Cart)= 0.00039273 RMS(Int)= 0.00701791 Iteration 9 RMS(Cart)= 0.00026230 RMS(Int)= 0.00711235 Iteration 10 RMS(Cart)= 0.00017519 RMS(Int)= 0.00717582 Iteration 11 RMS(Cart)= 0.00011701 RMS(Int)= 0.00721837 Iteration 12 RMS(Cart)= 0.00007816 RMS(Int)= 0.00724687 Iteration 13 RMS(Cart)= 0.00005220 RMS(Int)= 0.00726594 Iteration 14 RMS(Cart)= 0.00003487 RMS(Int)= 0.00727869 Iteration 15 RMS(Cart)= 0.00002329 RMS(Int)= 0.00728721 Iteration 16 RMS(Cart)= 0.00001556 RMS(Int)= 0.00729290 Iteration 17 RMS(Cart)= 0.00001039 RMS(Int)= 0.00729671 Iteration 18 RMS(Cart)= 0.00000694 RMS(Int)= 0.00729925 Iteration 19 RMS(Cart)= 0.00000464 RMS(Int)= 0.00730095 Iteration 20 RMS(Cart)= 0.00000310 RMS(Int)= 0.00730208 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00730284 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00730335 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00730369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169370 -0.468943 -0.129808 2 6 0 0.107758 -0.125923 1.338875 3 6 0 1.560834 -0.408919 1.757741 4 6 0 2.609523 0.499715 1.112199 5 1 0 3.604240 0.295056 1.515352 6 1 0 2.662559 0.361647 0.030159 7 1 0 2.387492 1.554098 1.301743 8 1 0 -1.212343 -0.267802 -0.387813 9 1 0 0.454721 0.110542 -0.812897 10 1 0 0.020163 -1.530147 -0.322473 11 1 0 1.782285 -1.466467 1.567453 12 1 0 1.640752 -0.274373 2.842015 13 6 0 -0.871101 -0.909089 2.221186 14 1 0 -1.908657 -0.688670 1.957024 15 1 0 -0.722525 -1.987605 2.105939 16 1 0 -0.736113 -0.666970 3.278637 17 1 0 -0.078787 0.944231 1.500226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533457 0.000000 3 C 2.561260 1.538495 0.000000 4 C 3.194234 2.588751 1.530389 0.000000 5 H 4.186930 3.526152 2.174820 1.092647 0.000000 6 H 2.955553 2.911609 2.189089 1.092102 1.759829 7 H 3.560840 2.832143 2.178241 1.094052 1.763885 8 H 1.093077 2.178130 3.509107 4.176815 5.209446 9 H 1.091744 2.192355 2.846315 2.915583 3.921002 10 H 1.095079 2.177061 2.821013 3.589347 4.422056 11 H 2.772130 2.157161 1.097113 2.181158 2.534797 12 H 3.485130 2.152100 1.095508 2.128378 2.437124 13 C 2.492654 1.532967 2.525720 3.915268 4.687947 14 H 2.725484 2.182824 3.486451 4.747624 5.617368 15 H 2.758782 2.177985 2.797718 4.275141 4.927498 16 H 3.460911 2.183467 2.766890 4.153057 4.782607 17 H 2.159230 1.098209 2.141422 2.752303 3.739832 6 7 8 9 10 6 H 0.000000 7 H 1.764803 0.000000 8 H 3.947882 4.374099 0.000000 9 H 2.376625 3.207984 1.761518 0.000000 10 H 3.268867 4.213656 1.765462 1.766697 0.000000 11 H 2.545615 3.092036 3.771957 3.148881 2.584754 12 H 3.058619 2.504669 4.309523 3.861763 3.770579 13 C 4.347657 4.187015 2.708241 3.464550 2.765912 14 H 5.070699 4.890429 2.481984 3.727835 3.102344 15 H 4.613745 4.781486 3.068622 3.782557 2.580318 16 H 4.812653 4.312559 3.718734 4.331658 3.779553 17 H 3.164724 2.548307 2.513696 2.515990 3.074829 11 12 13 14 15 11 H 0.000000 12 H 1.750893 0.000000 13 C 2.788995 2.664150 0.000000 14 H 3.792068 3.681460 1.093109 0.000000 15 H 2.614503 3.010324 1.094786 1.765309 0.000000 16 H 3.147963 2.448317 1.093182 1.766916 1.766206 17 H 3.046239 2.498441 2.140640 2.494685 3.062181 16 17 16 H 0.000000 17 H 2.488131 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3303823 3.3042721 2.5447888 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9621714364 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.35D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004306 -0.003668 -0.006033 Rot= 1.000000 0.000757 0.000318 -0.000241 Ang= 0.10 deg. 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. SCF Done: E(RB3LYP) = -197.833220489 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002406938 0.003064245 -0.001351429 2 6 -0.002363891 -0.003785070 0.000798047 3 6 -0.000594087 0.002726602 0.002607263 4 6 0.000252341 -0.002100084 -0.002649666 5 1 0.000018414 -0.000043846 -0.000080972 6 1 0.000147189 0.000304890 -0.000431695 7 1 -0.000316851 -0.000380660 0.000195376 8 1 0.000165010 0.000114034 0.000054161 9 1 0.000242787 -0.000039494 -0.000616594 10 1 0.000089365 0.000237692 0.000403711 11 1 0.001597983 0.001017549 -0.001067006 12 1 -0.001649330 -0.001429450 0.000690661 13 6 0.000376307 0.000638773 0.002910722 14 1 0.000106991 0.000036437 -0.000018626 15 1 0.000072007 0.000091652 -0.000015311 16 1 -0.000259864 -0.000217780 0.000307465 17 1 -0.000291308 -0.000235489 -0.001736106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003785070 RMS 0.001308541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004310684 RMS 0.000982389 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 18 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00246 0.00307 0.01572 0.03716 Eigenvalues --- 0.04233 0.04494 0.04934 0.05252 0.05357 Eigenvalues --- 0.05396 0.05430 0.05520 0.05557 0.08001 Eigenvalues --- 0.11544 0.12300 0.12595 0.14261 0.14734 Eigenvalues --- 0.15432 0.15843 0.16081 0.16450 0.16748 Eigenvalues --- 0.17550 0.18713 0.22942 0.27314 0.27767 Eigenvalues --- 0.29782 0.30560 0.34256 0.34458 0.34478 Eigenvalues --- 0.34755 0.34771 0.34803 0.35009 0.35105 Eigenvalues --- 0.35160 0.35399 0.35586 0.357151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.67819261D-04 EMin= 2.38426116D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02488319 RMS(Int)= 0.00031444 Iteration 2 RMS(Cart)= 0.00036245 RMS(Int)= 0.00006511 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006511 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89781 0.00017 0.00000 0.00018 0.00018 2.89799 R2 2.06562 -0.00015 0.00000 -0.00005 -0.00005 2.06557 R3 2.06310 0.00050 0.00000 0.00036 0.00036 2.06345 R4 2.06940 -0.00029 0.00000 -0.00042 -0.00042 2.06898 R5 2.90733 -0.00073 0.00000 -0.00040 -0.00040 2.90694 R6 2.89689 0.00136 0.00000 0.00042 0.00042 2.89731 R7 2.07531 -0.00044 0.00000 -0.00041 -0.00041 2.07491 R8 2.89202 0.00000 0.00000 0.00050 0.00050 2.89251 R9 2.07324 -0.00047 0.00000 -0.00047 -0.00047 2.07277 R10 2.07021 0.00039 0.00000 0.00021 0.00021 2.07043 R11 2.06480 -0.00000 0.00000 -0.00002 -0.00002 2.06479 R12 2.06377 0.00040 0.00000 0.00025 0.00025 2.06402 R13 2.06746 -0.00027 0.00000 -0.00040 -0.00040 2.06706 R14 2.06568 -0.00009 0.00000 0.00006 0.00006 2.06573 R15 2.06884 -0.00008 0.00000 0.00005 0.00005 2.06889 R16 2.06581 0.00022 0.00000 -0.00005 -0.00005 2.06577 A1 1.93622 -0.00007 0.00000 0.00138 0.00138 1.93760 A2 1.95758 0.00068 0.00000 0.00012 0.00012 1.95771 A3 1.93264 -0.00067 0.00000 -0.00180 -0.00180 1.93084 A4 1.87558 -0.00018 0.00000 -0.00015 -0.00015 1.87543 A5 1.87752 0.00029 0.00000 0.00054 0.00054 1.87806 A6 1.88110 -0.00006 0.00000 -0.00007 -0.00007 1.88103 A7 1.97175 -0.00241 0.00000 -0.01171 -0.01189 1.95987 A8 1.89818 0.00431 0.00000 0.02785 0.02791 1.92610 A9 1.90498 -0.00150 0.00000 -0.01909 -0.01917 1.88580 A10 1.93095 -0.00116 0.00000 -0.00007 -0.00003 1.93091 A11 1.87515 0.00143 0.00000 0.00227 0.00209 1.87724 A12 1.88053 -0.00070 0.00000 0.00033 0.00046 1.88099 A13 2.00771 -0.00095 0.00000 -0.00236 -0.00248 2.00523 A14 1.89730 0.00157 0.00000 0.00292 0.00274 1.90004 A15 1.89207 -0.00098 0.00000 -0.00035 -0.00046 1.89161 A16 1.93996 -0.00202 0.00000 -0.02309 -0.02307 1.91690 A17 1.86981 0.00264 0.00000 0.02408 0.02412 1.89394 A18 1.84973 -0.00020 0.00000 -0.00023 -0.00007 1.84965 A19 1.93583 0.00009 0.00000 0.00093 0.00093 1.93677 A20 1.95643 0.00061 0.00000 0.00081 0.00081 1.95724 A21 1.93912 -0.00080 0.00000 -0.00214 -0.00214 1.93699 A22 1.87306 -0.00019 0.00000 -0.00010 -0.00010 1.87296 A23 1.87690 0.00027 0.00000 0.00055 0.00055 1.87745 A24 1.87900 0.00003 0.00000 -0.00003 -0.00003 1.87898 A25 1.94334 -0.00019 0.00000 0.00002 0.00002 1.94336 A26 1.93483 -0.00021 0.00000 0.00026 0.00026 1.93509 A27 1.94416 0.00064 0.00000 0.00010 0.00010 1.94425 A28 1.87761 0.00011 0.00000 -0.00039 -0.00039 1.87722 A29 1.88211 -0.00018 0.00000 0.00006 0.00006 1.88217 A30 1.87891 -0.00019 0.00000 -0.00008 -0.00008 1.87883 D1 3.12869 0.00022 0.00000 0.02206 0.02197 -3.13253 D2 0.97768 0.00021 0.00000 0.00985 0.00981 0.98749 D3 -1.06961 -0.00055 0.00000 0.00441 0.00455 -1.06506 D4 -1.05690 0.00040 0.00000 0.02292 0.02282 -1.03408 D5 3.07527 0.00040 0.00000 0.01071 0.01067 3.08594 D6 1.02798 -0.00036 0.00000 0.00527 0.00540 1.03339 D7 1.04525 0.00032 0.00000 0.02166 0.02157 1.06682 D8 -1.10577 0.00032 0.00000 0.00945 0.00941 -1.09635 D9 3.13013 -0.00044 0.00000 0.00401 0.00415 3.13428 D10 1.18682 -0.00333 0.00000 0.00000 0.00000 1.18682 D11 -1.00099 -0.00120 0.00000 0.03015 0.03017 -0.97082 D12 -3.00419 -0.00127 0.00000 0.02907 0.02907 -2.97512 D13 -2.96360 -0.00030 0.00000 0.02777 0.02773 -2.93587 D14 1.13177 0.00182 0.00000 0.05792 0.05790 1.18968 D15 -0.87143 0.00175 0.00000 0.05685 0.05680 -0.81463 D16 -0.91518 -0.00094 0.00000 0.02946 0.02949 -0.88569 D17 -3.10299 0.00118 0.00000 0.05961 0.05966 -3.04332 D18 1.17700 0.00111 0.00000 0.05853 0.05855 1.23556 D19 -1.00213 -0.00027 0.00000 0.01233 0.01234 -0.98979 D20 1.08754 -0.00040 0.00000 0.01203 0.01204 1.09958 D21 -3.10380 -0.00035 0.00000 0.01218 0.01219 -3.09161 D22 3.10578 0.00057 0.00000 0.00790 0.00783 3.11361 D23 -1.08774 0.00045 0.00000 0.00759 0.00753 -1.08021 D24 1.00411 0.00050 0.00000 0.00774 0.00768 1.01178 D25 1.06066 -0.00009 0.00000 0.00501 0.00507 1.06573 D26 -3.13286 -0.00022 0.00000 0.00471 0.00477 -3.12809 D27 -1.04101 -0.00017 0.00000 0.00486 0.00491 -1.03610 D28 3.06197 0.00005 0.00000 0.02207 0.02204 3.08401 D29 -1.12789 0.00028 0.00000 0.02314 0.02311 -1.10478 D30 0.97531 0.00018 0.00000 0.02217 0.02215 0.99746 D31 -1.05574 -0.00024 0.00000 0.00512 0.00522 -1.05053 D32 1.03759 -0.00001 0.00000 0.00618 0.00629 1.04387 D33 3.14078 -0.00011 0.00000 0.00522 0.00532 -3.13708 D34 0.95754 -0.00001 0.00000 0.00656 0.00649 0.96403 D35 3.05087 0.00022 0.00000 0.00763 0.00756 3.05843 D36 -1.12911 0.00012 0.00000 0.00667 0.00659 -1.12252 Item Value Threshold Converged? Maximum Force 0.002837 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.085414 0.001800 NO RMS Displacement 0.024924 0.001200 NO Predicted change in Energy=-2.906592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155801 -0.473076 -0.136115 2 6 0 0.102607 -0.136216 1.337498 3 6 0 1.556867 -0.415944 1.753677 4 6 0 2.598591 0.505157 1.113929 5 1 0 3.598986 0.289347 1.496673 6 1 0 2.635035 0.393796 0.027999 7 1 0 2.380612 1.554491 1.332720 8 1 0 -1.191509 -0.258154 -0.411576 9 1 0 0.487281 0.098638 -0.808352 10 1 0 0.023518 -1.536338 -0.325930 11 1 0 1.795744 -1.462124 1.526627 12 1 0 1.629220 -0.319572 2.842651 13 6 0 -0.873892 -0.901116 2.238633 14 1 0 -1.912204 -0.688526 1.970926 15 1 0 -0.723962 -1.981775 2.147485 16 1 0 -0.737979 -0.635182 3.290201 17 1 0 -0.081683 0.936976 1.478511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533553 0.000000 3 C 2.551040 1.538285 0.000000 4 C 3.179029 2.586751 1.530652 0.000000 5 H 4.164818 3.525777 2.175715 1.092637 0.000000 6 H 2.926972 2.899809 2.189998 1.092233 1.759862 7 H 3.563972 2.836868 2.176782 1.093841 1.764060 8 H 1.093052 2.179190 3.502397 4.156281 5.185558 9 H 1.091932 2.192671 2.823615 2.884103 3.877140 10 H 1.094857 2.175682 2.816240 3.587743 4.408966 11 H 2.747990 2.158822 1.096862 2.164504 2.514007 12 H 3.476048 2.151662 1.095622 2.146704 2.462198 13 C 2.517598 1.533188 2.525701 3.911612 4.687680 14 H 2.751543 2.183057 3.486538 4.744112 5.617327 15 H 2.795319 2.178390 2.794475 4.276965 4.926401 16 H 3.479203 2.183713 2.770431 4.143578 4.783384 17 H 2.144937 1.097993 2.142651 2.739208 3.737256 6 7 8 9 10 6 H 0.000000 7 H 1.764721 0.000000 8 H 3.906495 4.369016 0.000000 9 H 2.323671 3.207553 1.761553 0.000000 10 H 3.266604 4.226138 1.765610 1.766622 0.000000 11 H 2.528782 3.078903 3.758970 3.098416 2.564812 12 H 3.072918 2.521229 4.307003 3.848214 3.754824 13 C 4.344683 4.176420 2.745522 3.483737 2.790311 14 H 5.061992 4.885356 2.526051 3.755202 3.121114 15 H 4.628004 4.775710 3.120619 3.812113 2.622008 16 H 4.803955 4.283925 3.748466 4.340264 3.803731 17 H 3.127233 2.542731 2.496493 2.501254 3.063390 11 12 13 14 15 11 H 0.000000 12 H 1.750736 0.000000 13 C 2.819333 2.639811 0.000000 14 H 3.813755 3.665749 1.093139 0.000000 15 H 2.646586 2.963721 1.094811 1.765103 0.000000 16 H 3.195900 2.429720 1.093156 1.766958 1.766157 17 H 3.046757 2.523288 2.141019 2.497105 3.062541 16 17 16 H 0.000000 17 H 2.486891 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2655073 3.3210009 2.5483261 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9657717869 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.44D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001454 -0.006417 0.000282 Rot= 1.000000 0.000818 0.000204 -0.000306 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833518546 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145729 0.000634825 -0.000154010 2 6 -0.000350767 -0.001005356 -0.000051597 3 6 0.000130870 0.000925558 0.000853582 4 6 -0.000026841 -0.000537395 -0.000429253 5 1 0.000015037 -0.000008003 -0.000019086 6 1 -0.000065360 0.000008266 -0.000055602 7 1 0.000028961 0.000011092 0.000000166 8 1 -0.000002677 0.000016218 -0.000014856 9 1 0.000055391 -0.000015793 0.000014197 10 1 -0.000014897 -0.000025051 -0.000014892 11 1 0.000112714 0.000061110 -0.000077948 12 1 0.000007864 -0.000084538 -0.000015301 13 6 -0.000055233 0.000008280 0.000075999 14 1 -0.000001857 0.000001678 -0.000007645 15 1 0.000030343 0.000007375 -0.000014261 16 1 -0.000000892 0.000007587 -0.000003588 17 1 -0.000008385 -0.000005853 -0.000085904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005356 RMS 0.000270161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635074 RMS 0.000129879 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 18 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-04 DEPred=-2.91D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.0735D+00 4.6158D-01 Trust test= 1.03D+00 RLast= 1.54D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00244 0.00307 0.01533 0.03702 Eigenvalues --- 0.04244 0.04548 0.04882 0.05252 0.05357 Eigenvalues --- 0.05394 0.05435 0.05520 0.05556 0.07999 Eigenvalues --- 0.11513 0.12297 0.12615 0.14233 0.14762 Eigenvalues --- 0.15419 0.15871 0.16090 0.16440 0.16765 Eigenvalues --- 0.17551 0.18782 0.22920 0.27322 0.27772 Eigenvalues --- 0.29809 0.30600 0.34261 0.34457 0.34478 Eigenvalues --- 0.34755 0.34772 0.34802 0.35006 0.35104 Eigenvalues --- 0.35161 0.35407 0.35580 0.357041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.36884927D-06 EMin= 2.38562620D-03 Quartic linear search produced a step of 0.05440. Iteration 1 RMS(Cart)= 0.00452702 RMS(Int)= 0.00001639 Iteration 2 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89799 -0.00000 0.00001 -0.00006 -0.00005 2.89795 R2 2.06557 0.00001 -0.00000 0.00001 0.00000 2.06557 R3 2.06345 0.00002 0.00002 -0.00007 -0.00005 2.06340 R4 2.06898 0.00002 -0.00002 0.00012 0.00010 2.06908 R5 2.90694 0.00019 -0.00002 0.00079 0.00077 2.90770 R6 2.89731 0.00003 0.00002 -0.00019 -0.00017 2.89714 R7 2.07491 -0.00002 -0.00002 0.00004 0.00002 2.07492 R8 2.89251 -0.00014 0.00003 -0.00040 -0.00037 2.89214 R9 2.07277 -0.00002 -0.00003 0.00004 0.00002 2.07278 R10 2.07043 -0.00002 0.00001 -0.00016 -0.00015 2.07028 R11 2.06479 0.00001 -0.00000 0.00001 0.00001 2.06479 R12 2.06402 0.00005 0.00001 0.00005 0.00006 2.06409 R13 2.06706 0.00000 -0.00002 0.00007 0.00005 2.06711 R14 2.06573 0.00000 0.00000 0.00001 0.00001 2.06574 R15 2.06889 -0.00000 0.00000 -0.00000 -0.00000 2.06889 R16 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06576 A1 1.93760 0.00002 0.00008 -0.00005 0.00003 1.93763 A2 1.95771 -0.00005 0.00001 -0.00036 -0.00036 1.95735 A3 1.93084 0.00002 -0.00010 0.00034 0.00024 1.93108 A4 1.87543 0.00002 -0.00001 0.00025 0.00024 1.87568 A5 1.87806 -0.00001 0.00003 -0.00011 -0.00008 1.87798 A6 1.88103 -0.00000 -0.00000 -0.00007 -0.00007 1.88096 A7 1.95987 -0.00014 -0.00065 0.00040 -0.00026 1.95961 A8 1.92610 0.00031 0.00152 -0.00066 0.00086 1.92696 A9 1.88580 -0.00021 -0.00104 -0.00023 -0.00128 1.88452 A10 1.93091 0.00002 -0.00000 0.00055 0.00055 1.93146 A11 1.87724 0.00002 0.00011 -0.00023 -0.00013 1.87711 A12 1.88099 -0.00001 0.00002 0.00016 0.00020 1.88118 A13 2.00523 -0.00015 -0.00013 -0.00033 -0.00048 2.00475 A14 1.90004 0.00010 0.00015 -0.00029 -0.00015 1.89989 A15 1.89161 0.00007 -0.00002 0.00116 0.00113 1.89274 A16 1.91690 -0.00029 -0.00126 -0.00066 -0.00191 1.91498 A17 1.89394 0.00031 0.00131 0.00011 0.00143 1.89536 A18 1.84965 -0.00003 -0.00000 0.00006 0.00007 1.84972 A19 1.93677 0.00003 0.00005 0.00013 0.00018 1.93695 A20 1.95724 -0.00007 0.00004 -0.00059 -0.00055 1.95669 A21 1.93699 0.00004 -0.00012 0.00063 0.00051 1.93750 A22 1.87296 0.00003 -0.00001 0.00013 0.00013 1.87309 A23 1.87745 -0.00002 0.00003 -0.00009 -0.00006 1.87739 A24 1.87898 -0.00000 -0.00000 -0.00022 -0.00022 1.87875 A25 1.94336 0.00000 0.00000 0.00007 0.00008 1.94343 A26 1.93509 -0.00005 0.00001 -0.00025 -0.00024 1.93485 A27 1.94425 0.00000 0.00001 -0.00012 -0.00011 1.94414 A28 1.87722 0.00002 -0.00002 0.00016 0.00014 1.87736 A29 1.88217 0.00000 0.00000 0.00009 0.00009 1.88226 A30 1.87883 0.00002 -0.00000 0.00007 0.00006 1.87889 D1 -3.13253 0.00014 0.00120 0.00661 0.00780 -3.12473 D2 0.98749 -0.00002 0.00053 0.00609 0.00662 0.99411 D3 -1.06506 -0.00006 0.00025 0.00641 0.00666 -1.05840 D4 -1.03408 0.00014 0.00124 0.00665 0.00788 -1.02619 D5 3.08594 -0.00001 0.00058 0.00613 0.00671 3.09265 D6 1.03339 -0.00005 0.00029 0.00645 0.00675 1.04013 D7 1.06682 0.00012 0.00117 0.00655 0.00772 1.07453 D8 -1.09635 -0.00003 0.00051 0.00604 0.00655 -1.08981 D9 3.13428 -0.00007 0.00023 0.00635 0.00658 3.14086 D10 1.18682 -0.00064 0.00000 0.00000 0.00000 1.18682 D11 -0.97082 -0.00023 0.00164 0.00133 0.00297 -0.96784 D12 -2.97512 -0.00028 0.00158 0.00079 0.00237 -2.97275 D13 -2.93587 -0.00032 0.00151 -0.00016 0.00135 -2.93453 D14 1.18968 0.00009 0.00315 0.00117 0.00432 1.19399 D15 -0.81463 0.00003 0.00309 0.00063 0.00372 -0.81091 D16 -0.88569 -0.00031 0.00160 0.00020 0.00181 -0.88388 D17 -3.04332 0.00010 0.00325 0.00153 0.00478 -3.03854 D18 1.23556 0.00004 0.00319 0.00099 0.00418 1.23974 D19 -0.98979 0.00005 0.00067 0.00225 0.00292 -0.98687 D20 1.09958 0.00005 0.00066 0.00233 0.00299 1.10257 D21 -3.09161 0.00005 0.00066 0.00217 0.00283 -3.08878 D22 3.11361 -0.00000 0.00043 0.00182 0.00224 3.11585 D23 -1.08021 -0.00000 0.00041 0.00190 0.00231 -1.07790 D24 1.01178 -0.00001 0.00042 0.00174 0.00215 1.01393 D25 1.06573 -0.00003 0.00028 0.00170 0.00197 1.06770 D26 -3.12809 -0.00004 0.00026 0.00178 0.00204 -3.12605 D27 -1.03610 -0.00004 0.00027 0.00161 0.00188 -1.03421 D28 3.08401 0.00017 0.00120 0.00800 0.00919 3.09320 D29 -1.10478 0.00017 0.00126 0.00786 0.00911 -1.09566 D30 0.99746 0.00015 0.00120 0.00761 0.00881 1.00627 D31 -1.05053 -0.00004 0.00028 0.00685 0.00714 -1.04338 D32 1.04387 -0.00003 0.00034 0.00671 0.00706 1.05093 D33 -3.13708 -0.00006 0.00029 0.00647 0.00676 -3.13032 D34 0.96403 -0.00005 0.00035 0.00663 0.00698 0.97101 D35 3.05843 -0.00005 0.00041 0.00649 0.00690 3.06533 D36 -1.12252 -0.00007 0.00036 0.00624 0.00660 -1.11592 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.014536 0.001800 NO RMS Displacement 0.004528 0.001200 NO Predicted change in Energy=-2.461480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154924 -0.474429 -0.136209 2 6 0 0.102377 -0.137135 1.337472 3 6 0 1.557145 -0.415628 1.754202 4 6 0 2.597583 0.506577 1.114419 5 1 0 3.599592 0.285979 1.490154 6 1 0 2.627343 0.401326 0.027642 7 1 0 2.383792 1.555314 1.340237 8 1 0 -1.188580 -0.253144 -0.414337 9 1 0 0.493599 0.092187 -0.807489 10 1 0 0.017879 -1.539115 -0.324374 11 1 0 1.797825 -1.460807 1.524422 12 1 0 1.629768 -0.321795 2.843300 13 6 0 -0.874364 -0.900965 2.239101 14 1 0 -1.912592 -0.690709 1.969217 15 1 0 -0.722444 -1.981603 2.151042 16 1 0 -0.740371 -0.631930 3.290126 17 1 0 -0.082196 0.936260 1.476630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533528 0.000000 3 C 2.551135 1.538691 0.000000 4 C 3.178481 2.586536 1.530457 0.000000 5 H 4.161691 3.526025 2.175676 1.092640 0.000000 6 H 2.921438 2.895003 2.189462 1.092267 1.759976 7 H 3.569990 2.840642 2.176999 1.093868 1.764045 8 H 1.093054 2.179189 3.502566 4.153228 5.181152 9 H 1.091903 2.192373 2.819799 2.879618 3.868322 10 H 1.094908 2.175872 2.819936 3.593029 4.410459 11 H 2.746610 2.159074 1.096870 2.162942 2.509741 12 H 3.476478 2.152799 1.095543 2.147532 2.465887 13 C 2.518258 1.533099 2.526442 3.911585 4.688927 14 H 2.751181 2.183036 3.487259 4.744033 5.618505 15 H 2.797351 2.178138 2.793972 4.276471 4.925311 16 H 3.479559 2.183553 2.772080 4.143891 4.787247 17 H 2.143964 1.098002 2.142915 2.738072 3.738799 6 7 8 9 10 6 H 0.000000 7 H 1.764627 0.000000 8 H 3.896786 4.371601 0.000000 9 H 2.312114 3.213455 1.761689 0.000000 10 H 3.270860 4.236031 1.765604 1.766594 0.000000 11 H 2.529029 3.078030 3.759768 3.090405 2.567565 12 H 3.073432 2.520176 4.308132 3.845845 3.756889 13 C 4.341481 4.178139 2.749388 3.484161 2.788321 14 H 5.057001 4.888676 2.529227 3.756698 3.115617 15 H 4.626904 4.776598 3.128262 3.812121 2.621366 16 H 4.801345 4.283281 3.750655 4.340216 3.802965 17 H 3.118865 2.546160 2.492894 2.502239 3.062860 11 12 13 14 15 11 H 0.000000 12 H 1.750723 0.000000 13 C 2.822194 2.640298 0.000000 14 H 3.815506 3.667211 1.093144 0.000000 15 H 2.648705 2.960926 1.094811 1.765197 0.000000 16 H 3.201123 2.431748 1.093155 1.767019 1.766197 17 H 3.046751 2.526126 2.141095 2.498003 3.062461 16 17 16 H 0.000000 17 H 2.486198 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2638646 3.3211024 2.5483026 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9627301832 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.44D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000086 -0.000994 -0.000013 Rot= 1.000000 0.000120 0.000077 -0.000139 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.833521195 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118306 0.000474432 -0.000119711 2 6 -0.000161751 -0.000798856 -0.000025281 3 6 0.000010612 0.000699043 0.000557476 4 6 0.000014182 -0.000352759 -0.000372727 5 1 0.000012029 0.000001174 -0.000006901 6 1 -0.000009873 -0.000003822 -0.000012920 7 1 0.000010949 -0.000001741 -0.000005427 8 1 -0.000001444 0.000006329 -0.000010890 9 1 0.000000044 -0.000000841 -0.000009784 10 1 0.000002826 -0.000000507 -0.000007963 11 1 0.000004479 -0.000007399 -0.000000268 12 1 0.000006457 -0.000005234 -0.000006485 13 6 -0.000013346 -0.000014093 0.000028115 14 1 -0.000000307 0.000000792 -0.000002133 15 1 0.000006342 0.000001798 -0.000007625 16 1 -0.000003959 0.000001284 -0.000007354 17 1 0.000004455 0.000000400 0.000009879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798856 RMS 0.000197241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469071 RMS 0.000090312 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 18 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.65D-06 DEPred=-2.46D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 1.0735D+00 1.0109D-01 Trust test= 1.08D+00 RLast= 3.37D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00226 0.00240 0.00308 0.01553 0.03690 Eigenvalues --- 0.04244 0.04558 0.04881 0.05255 0.05360 Eigenvalues --- 0.05394 0.05432 0.05517 0.05553 0.08004 Eigenvalues --- 0.11520 0.12298 0.12610 0.14281 0.14760 Eigenvalues --- 0.15446 0.15871 0.16081 0.16385 0.16751 Eigenvalues --- 0.17583 0.18801 0.22688 0.27284 0.27685 Eigenvalues --- 0.29802 0.30535 0.34260 0.34456 0.34475 Eigenvalues --- 0.34754 0.34772 0.34796 0.34998 0.35104 Eigenvalues --- 0.35161 0.35409 0.35581 0.356901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.58606832D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10627 -0.10627 Iteration 1 RMS(Cart)= 0.00050546 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89795 0.00002 -0.00001 0.00004 0.00004 2.89799 R2 2.06557 0.00001 0.00000 0.00001 0.00001 2.06559 R3 2.06340 0.00001 -0.00001 0.00002 0.00001 2.06341 R4 2.06908 0.00000 0.00001 0.00000 0.00001 2.06909 R5 2.90770 0.00003 0.00008 0.00005 0.00013 2.90783 R6 2.89714 0.00002 -0.00002 0.00010 0.00008 2.89722 R7 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 R8 2.89214 -0.00003 -0.00004 -0.00009 -0.00013 2.89201 R9 2.07278 0.00001 0.00000 0.00003 0.00003 2.07281 R10 2.07028 -0.00001 -0.00002 -0.00001 -0.00003 2.07025 R11 2.06479 0.00001 0.00000 0.00003 0.00003 2.06482 R12 2.06409 0.00001 0.00001 0.00003 0.00003 2.06412 R13 2.06711 -0.00001 0.00001 -0.00002 -0.00001 2.06710 R14 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R15 2.06889 -0.00000 -0.00000 -0.00000 -0.00000 2.06889 R16 2.06576 -0.00001 -0.00000 -0.00002 -0.00002 2.06574 A1 1.93763 0.00001 0.00000 0.00003 0.00004 1.93766 A2 1.95735 0.00001 -0.00004 0.00009 0.00006 1.95741 A3 1.93108 0.00001 0.00003 0.00003 0.00006 1.93114 A4 1.87568 -0.00001 0.00003 -0.00012 -0.00009 1.87558 A5 1.87798 -0.00000 -0.00001 0.00001 0.00000 1.87799 A6 1.88096 -0.00001 -0.00001 -0.00006 -0.00007 1.88088 A7 1.95961 -0.00005 -0.00003 0.00010 0.00008 1.95968 A8 1.92696 0.00020 0.00009 -0.00016 -0.00007 1.92689 A9 1.88452 -0.00015 -0.00014 0.00021 0.00008 1.88460 A10 1.93146 -0.00001 0.00006 -0.00011 -0.00005 1.93141 A11 1.87711 -0.00000 -0.00001 -0.00002 -0.00004 1.87707 A12 1.88118 0.00001 0.00002 -0.00002 -0.00000 1.88118 A13 2.00475 -0.00002 -0.00005 -0.00004 -0.00009 2.00466 A14 1.89989 0.00001 -0.00002 -0.00003 -0.00005 1.89984 A15 1.89274 0.00001 0.00012 0.00001 0.00013 1.89288 A16 1.91498 -0.00019 -0.00020 0.00014 -0.00006 1.91492 A17 1.89536 0.00020 0.00015 -0.00006 0.00009 1.89545 A18 1.84972 -0.00001 0.00001 -0.00003 -0.00002 1.84970 A19 1.93695 0.00001 0.00002 0.00010 0.00012 1.93707 A20 1.95669 -0.00002 -0.00006 -0.00008 -0.00014 1.95656 A21 1.93750 0.00002 0.00005 0.00008 0.00014 1.93764 A22 1.87309 0.00000 0.00001 -0.00006 -0.00004 1.87304 A23 1.87739 -0.00001 -0.00001 -0.00002 -0.00003 1.87736 A24 1.87875 -0.00000 -0.00002 -0.00003 -0.00006 1.87870 A25 1.94343 -0.00000 0.00001 -0.00004 -0.00003 1.94340 A26 1.93485 -0.00001 -0.00003 -0.00008 -0.00011 1.93475 A27 1.94414 0.00000 -0.00001 0.00004 0.00003 1.94417 A28 1.87736 0.00001 0.00001 0.00002 0.00003 1.87739 A29 1.88226 -0.00000 0.00001 0.00001 0.00002 1.88228 A30 1.87889 0.00001 0.00001 0.00005 0.00006 1.87896 D1 -3.12473 0.00008 0.00083 -0.00041 0.00042 -3.12431 D2 0.99411 -0.00002 0.00070 -0.00023 0.00048 0.99459 D3 -1.05840 -0.00005 0.00071 -0.00024 0.00047 -1.05793 D4 -1.02619 0.00008 0.00084 -0.00047 0.00037 -1.02583 D5 3.09265 -0.00002 0.00071 -0.00029 0.00042 3.09307 D6 1.04013 -0.00005 0.00072 -0.00030 0.00042 1.04055 D7 1.07453 0.00008 0.00082 -0.00046 0.00036 1.07489 D8 -1.08981 -0.00003 0.00070 -0.00028 0.00041 -1.08940 D9 3.14086 -0.00006 0.00070 -0.00029 0.00040 3.14127 D10 1.18682 -0.00047 0.00000 0.00000 0.00000 1.18682 D11 -0.96784 -0.00022 0.00032 -0.00014 0.00018 -0.96766 D12 -2.97275 -0.00022 0.00025 -0.00010 0.00016 -2.97259 D13 -2.93453 -0.00025 0.00014 -0.00021 -0.00007 -2.93459 D14 1.19399 -0.00000 0.00046 -0.00035 0.00011 1.19411 D15 -0.81091 -0.00000 0.00040 -0.00030 0.00009 -0.81082 D16 -0.88388 -0.00025 0.00019 -0.00031 -0.00012 -0.88399 D17 -3.03854 -0.00000 0.00051 -0.00044 0.00006 -3.03848 D18 1.23974 -0.00000 0.00044 -0.00040 0.00004 1.23978 D19 -0.98687 0.00005 0.00031 -0.00000 0.00031 -0.98656 D20 1.10257 0.00005 0.00032 -0.00006 0.00026 1.10282 D21 -3.08878 0.00005 0.00030 -0.00002 0.00029 -3.08850 D22 3.11585 -0.00003 0.00024 0.00005 0.00029 3.11614 D23 -1.07790 -0.00003 0.00025 -0.00000 0.00024 -1.07766 D24 1.01393 -0.00003 0.00023 0.00004 0.00027 1.01420 D25 1.06770 -0.00002 0.00021 0.00015 0.00036 1.06806 D26 -3.12605 -0.00002 0.00022 0.00010 0.00031 -3.12574 D27 -1.03421 -0.00002 0.00020 0.00014 0.00034 -1.03387 D28 3.09320 0.00010 0.00098 0.00044 0.00142 3.09462 D29 -1.09566 0.00010 0.00097 0.00039 0.00136 -1.09431 D30 1.00627 0.00010 0.00094 0.00035 0.00129 1.00755 D31 -1.04338 -0.00004 0.00076 0.00049 0.00125 -1.04214 D32 1.05093 -0.00005 0.00075 0.00043 0.00118 1.05212 D33 -3.13032 -0.00005 0.00072 0.00040 0.00111 -3.12921 D34 0.97101 -0.00004 0.00074 0.00050 0.00124 0.97226 D35 3.06533 -0.00005 0.00073 0.00044 0.00118 3.06651 D36 -1.11592 -0.00005 0.00070 0.00041 0.00111 -1.11482 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002020 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-3.663241D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154880 -0.474570 -0.136230 2 6 0 0.102383 -0.137102 1.337440 3 6 0 1.557182 -0.415514 1.754368 4 6 0 2.597513 0.506658 1.114528 5 1 0 3.599781 0.285340 1.489193 6 1 0 2.626273 0.402137 0.027635 7 1 0 2.384477 1.555359 1.341190 8 1 0 -1.188414 -0.252936 -0.414561 9 1 0 0.493890 0.091677 -0.807590 10 1 0 0.017572 -1.539344 -0.324253 11 1 0 1.797927 -1.460687 1.524560 12 1 0 1.629804 -0.321725 2.843456 13 6 0 -0.874394 -0.900962 2.239079 14 1 0 -1.912604 -0.691010 1.968893 15 1 0 -0.722139 -1.981566 2.151219 16 1 0 -0.740708 -0.631663 3.290064 17 1 0 -0.082231 0.936292 1.476565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533549 0.000000 3 C 2.551275 1.538760 0.000000 4 C 3.178501 2.586463 1.530387 0.000000 5 H 4.161363 3.526085 2.175712 1.092656 0.000000 6 H 2.920664 2.894200 2.189319 1.092286 1.759975 7 H 3.570955 2.841196 2.177034 1.093863 1.764035 8 H 1.093061 2.179239 3.502711 4.153112 5.180814 9 H 1.091908 2.192435 2.819834 2.879579 3.867723 10 H 1.094913 2.175936 2.820294 3.593370 4.410247 11 H 2.746653 2.159110 1.096884 2.162847 2.509290 12 H 3.476634 2.152947 1.095528 2.147527 2.466448 13 C 2.518254 1.533143 2.526493 3.911541 4.689124 14 H 2.750997 2.183053 3.487310 4.743997 5.618697 15 H 2.797364 2.178100 2.793799 4.276222 4.925051 16 H 3.479564 2.183606 2.772252 4.143966 4.787888 17 H 2.144041 1.098004 2.142949 2.738008 3.739132 6 7 8 9 10 6 H 0.000000 7 H 1.764601 0.000000 8 H 3.895702 4.372431 0.000000 9 H 2.311071 3.214646 1.761640 0.000000 10 H 3.270855 4.237114 1.765617 1.766556 0.000000 11 H 2.529240 3.078019 3.759931 3.090189 2.567871 12 H 3.073398 2.519877 4.308335 3.845951 3.757162 13 C 4.340879 4.178512 2.749610 3.484211 2.788155 14 H 5.056170 4.889284 2.529271 3.756683 3.115087 15 H 4.626393 4.776720 3.128706 3.812036 2.621201 16 H 4.800911 4.283452 3.750749 4.340302 3.802915 17 H 3.117806 2.546806 2.492841 2.502529 3.062952 11 12 13 14 15 11 H 0.000000 12 H 1.750710 0.000000 13 C 2.822256 2.640415 0.000000 14 H 3.815478 3.667408 1.093142 0.000000 15 H 2.648537 2.960726 1.094809 1.765215 0.000000 16 H 3.201399 2.432046 1.093144 1.767019 1.766225 17 H 3.046769 2.526274 2.141133 2.498152 3.062439 16 17 16 H 0.000000 17 H 2.486132 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2635860 3.3211120 2.5482806 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9614149366 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.44D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000049 -0.000072 -0.000003 Rot= 1.000000 0.000014 0.000014 -0.000011 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.833521235 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128527 0.000481785 -0.000125319 2 6 -0.000156934 -0.000812447 0.000008713 3 6 -0.000021017 0.000672490 0.000528308 4 6 0.000048621 -0.000338236 -0.000403756 5 1 0.000000956 0.000000836 -0.000001950 6 1 -0.000000833 -0.000001350 -0.000003094 7 1 0.000001363 -0.000001276 -0.000001462 8 1 0.000000285 0.000001882 -0.000000912 9 1 0.000000577 0.000001507 -0.000003343 10 1 0.000001357 0.000001786 0.000000185 11 1 -0.000000754 -0.000001672 0.000001241 12 1 -0.000002306 -0.000000995 0.000000533 13 6 -0.000000143 -0.000003590 0.000003525 14 1 -0.000001856 -0.000000857 0.000000079 15 1 0.000000550 0.000000587 -0.000001637 16 1 -0.000000545 0.000000781 -0.000002129 17 1 0.000002152 -0.000001229 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812447 RMS 0.000196079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466290 RMS 0.000089365 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 18 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.95D-08 DEPred=-3.66D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.07D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00222 0.00241 0.00307 0.01546 0.03648 Eigenvalues --- 0.04242 0.04564 0.04865 0.05256 0.05324 Eigenvalues --- 0.05372 0.05415 0.05516 0.05543 0.08002 Eigenvalues --- 0.11503 0.12250 0.12431 0.14207 0.14799 Eigenvalues --- 0.15386 0.15762 0.16046 0.16337 0.16668 Eigenvalues --- 0.17503 0.18818 0.22613 0.27416 0.27668 Eigenvalues --- 0.29989 0.30857 0.34238 0.34444 0.34464 Eigenvalues --- 0.34724 0.34777 0.34793 0.34960 0.35101 Eigenvalues --- 0.35165 0.35426 0.35588 0.356551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.65161423D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11464 -0.12052 0.00588 Iteration 1 RMS(Cart)= 0.00004315 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89799 -0.00000 0.00000 -0.00002 -0.00002 2.89797 R2 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R3 2.06341 0.00000 0.00000 0.00001 0.00001 2.06342 R4 2.06909 -0.00000 0.00000 -0.00001 -0.00001 2.06908 R5 2.90783 -0.00000 0.00001 -0.00001 0.00000 2.90784 R6 2.89722 0.00000 0.00001 0.00000 0.00001 2.89724 R7 2.07493 -0.00000 0.00000 -0.00001 -0.00001 2.07492 R8 2.89201 0.00000 -0.00001 0.00001 -0.00001 2.89201 R9 2.07281 0.00000 0.00000 0.00000 0.00000 2.07282 R10 2.07025 0.00000 -0.00000 0.00000 0.00000 2.07025 R11 2.06482 0.00000 0.00000 -0.00000 0.00000 2.06482 R12 2.06412 0.00000 0.00000 0.00001 0.00001 2.06413 R13 2.06710 -0.00000 -0.00000 -0.00001 -0.00001 2.06709 R14 2.06574 0.00000 -0.00000 0.00001 0.00000 2.06574 R15 2.06889 -0.00000 -0.00000 -0.00000 -0.00000 2.06889 R16 2.06574 -0.00000 -0.00000 -0.00000 -0.00001 2.06574 A1 1.93766 0.00000 0.00000 -0.00000 -0.00000 1.93766 A2 1.95741 0.00000 0.00001 0.00000 0.00001 1.95742 A3 1.93114 -0.00000 0.00001 -0.00000 0.00000 1.93114 A4 1.87558 -0.00000 -0.00001 -0.00001 -0.00002 1.87556 A5 1.87799 0.00000 0.00000 0.00002 0.00002 1.87800 A6 1.88088 -0.00000 -0.00001 -0.00000 -0.00001 1.88088 A7 1.95968 -0.00006 0.00001 0.00001 0.00002 1.95970 A8 1.92689 0.00020 -0.00001 -0.00002 -0.00004 1.92685 A9 1.88460 -0.00015 0.00002 0.00001 0.00002 1.88462 A10 1.93141 -0.00001 -0.00001 0.00000 -0.00001 1.93141 A11 1.87707 -0.00000 -0.00000 -0.00001 -0.00001 1.87706 A12 1.88118 0.00000 -0.00000 0.00002 0.00002 1.88120 A13 2.00466 -0.00000 -0.00001 -0.00001 -0.00001 2.00465 A14 1.89984 0.00001 -0.00000 -0.00000 -0.00001 1.89984 A15 1.89288 -0.00001 0.00001 -0.00002 -0.00002 1.89286 A16 1.91492 -0.00019 0.00000 0.00001 0.00001 1.91494 A17 1.89545 0.00019 0.00000 0.00003 0.00003 1.89548 A18 1.84970 -0.00000 -0.00000 -0.00001 -0.00001 1.84969 A19 1.93707 0.00000 0.00001 0.00001 0.00002 1.93709 A20 1.95656 -0.00000 -0.00001 -0.00001 -0.00003 1.95653 A21 1.93764 0.00000 0.00001 0.00001 0.00002 1.93766 A22 1.87304 -0.00000 -0.00001 -0.00001 -0.00001 1.87303 A23 1.87736 -0.00000 -0.00000 0.00000 -0.00000 1.87735 A24 1.87870 0.00000 -0.00001 0.00000 -0.00000 1.87869 A25 1.94340 0.00000 -0.00000 0.00001 0.00001 1.94341 A26 1.93475 -0.00000 -0.00001 -0.00001 -0.00002 1.93472 A27 1.94417 -0.00000 0.00000 -0.00000 0.00000 1.94418 A28 1.87739 -0.00000 0.00000 -0.00001 -0.00000 1.87739 A29 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A30 1.87896 0.00000 0.00001 0.00001 0.00002 1.87897 D1 -3.12431 0.00008 0.00000 0.00001 0.00001 -3.12429 D2 0.99459 -0.00002 0.00002 0.00003 0.00004 0.99463 D3 -1.05793 -0.00005 0.00001 0.00001 0.00003 -1.05790 D4 -1.02583 0.00008 -0.00000 -0.00000 -0.00001 -1.02583 D5 3.09307 -0.00003 0.00001 0.00001 0.00002 3.09309 D6 1.04055 -0.00005 0.00001 -0.00000 0.00000 1.04055 D7 1.07489 0.00008 -0.00000 -0.00000 -0.00001 1.07488 D8 -1.08940 -0.00003 0.00001 0.00001 0.00002 -1.08938 D9 3.14127 -0.00005 0.00001 -0.00000 0.00000 3.14127 D10 1.18682 -0.00047 0.00000 0.00000 0.00000 1.18682 D11 -0.96766 -0.00022 0.00000 -0.00001 -0.00000 -0.96767 D12 -2.97259 -0.00022 0.00000 0.00001 0.00002 -2.97257 D13 -2.93459 -0.00025 -0.00002 -0.00003 -0.00004 -2.93464 D14 1.19411 -0.00000 -0.00001 -0.00004 -0.00005 1.19406 D15 -0.81082 -0.00000 -0.00001 -0.00001 -0.00002 -0.81085 D16 -0.88399 -0.00024 -0.00002 -0.00001 -0.00003 -0.88403 D17 -3.03848 -0.00000 -0.00002 -0.00002 -0.00004 -3.03851 D18 1.23978 -0.00000 -0.00002 0.00001 -0.00001 1.23976 D19 -0.98656 0.00005 0.00002 0.00003 0.00004 -0.98652 D20 1.10282 0.00005 0.00001 0.00002 0.00003 1.10285 D21 -3.08850 0.00005 0.00002 0.00002 0.00004 -3.08846 D22 3.11614 -0.00002 0.00002 0.00004 0.00006 3.11620 D23 -1.07766 -0.00002 0.00001 0.00003 0.00004 -1.07762 D24 1.01420 -0.00002 0.00002 0.00003 0.00005 1.01425 D25 1.06806 -0.00002 0.00003 0.00003 0.00006 1.06813 D26 -3.12574 -0.00002 0.00002 0.00002 0.00005 -3.12569 D27 -1.03387 -0.00002 0.00003 0.00003 0.00006 -1.03382 D28 3.09462 0.00009 0.00011 -0.00001 0.00010 3.09473 D29 -1.09431 0.00009 0.00010 -0.00002 0.00008 -1.09423 D30 1.00755 0.00009 0.00010 -0.00002 0.00008 1.00763 D31 -1.04214 -0.00005 0.00010 -0.00000 0.00010 -1.04204 D32 1.05212 -0.00005 0.00009 -0.00002 0.00008 1.05219 D33 -3.12921 -0.00005 0.00009 -0.00002 0.00007 -3.12914 D34 0.97226 -0.00004 0.00010 0.00001 0.00011 0.97237 D35 3.06651 -0.00004 0.00009 -0.00000 0.00009 3.06660 D36 -1.11482 -0.00004 0.00009 -0.00000 0.00008 -1.11473 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-2.315028D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5331 -DE/DX = 0.0 ! ! R7 R(2,17) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.02 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1511 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.6462 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4631 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6007 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7668 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2816 -DE/DX = -0.0001 ! ! A8 A(1,2,13) 110.4028 -DE/DX = 0.0002 ! ! A9 A(1,2,17) 107.9796 -DE/DX = -0.0002 ! ! A10 A(3,2,13) 110.6619 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.5482 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.7839 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8588 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.853 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.4538 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.7169 -DE/DX = -0.0002 ! ! A17 A(4,3,12) 108.6015 -DE/DX = 0.0002 ! ! A18 A(11,3,12) 105.9801 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9858 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1025 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0186 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3175 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5646 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6414 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3487 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8528 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3929 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5668 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8464 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6563 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.0097 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) 56.9858 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -60.6151 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -58.7755 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 177.22 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 59.6191 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 61.5866 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -62.4179 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) 179.9813 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 67.9999 -DE/DX = -0.0005 ! ! D11 D(1,2,3,11) -55.4429 -DE/DX = -0.0002 ! ! D12 D(1,2,3,12) -170.317 -DE/DX = -0.0002 ! ! D13 D(13,2,3,4) -168.1398 -DE/DX = -0.0002 ! ! D14 D(13,2,3,11) 68.4173 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -46.4567 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -50.6491 -DE/DX = -0.0002 ! ! D17 D(17,2,3,11) -174.0919 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 71.034 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.5257 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 63.1872 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -176.9577 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 178.5417 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -61.7455 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 58.1096 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 61.1956 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) -179.0915 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -59.2364 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 177.3089 -DE/DX = 0.0001 ! ! D29 D(2,3,4,6) -62.6993 -DE/DX = 0.0001 ! ! D30 D(2,3,4,7) 57.7286 -DE/DX = 0.0001 ! ! D31 D(11,3,4,5) -59.71 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 60.2818 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) -179.2904 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 55.7061 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) 175.6979 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -63.8742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01000844 RMS(Int)= 0.00630073 Iteration 2 RMS(Cart)= 0.00005692 RMS(Int)= 0.00630062 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00630062 Iteration 1 RMS(Cart)= 0.00666980 RMS(Int)= 0.00420776 Iteration 2 RMS(Cart)= 0.00444802 RMS(Int)= 0.00465108 Iteration 3 RMS(Cart)= 0.00296761 RMS(Int)= 0.00535070 Iteration 4 RMS(Cart)= 0.00198052 RMS(Int)= 0.00593752 Iteration 5 RMS(Cart)= 0.00132204 RMS(Int)= 0.00636774 Iteration 6 RMS(Cart)= 0.00088262 RMS(Int)= 0.00666870 Iteration 7 RMS(Cart)= 0.00058931 RMS(Int)= 0.00687494 Iteration 8 RMS(Cart)= 0.00039350 RMS(Int)= 0.00701479 Iteration 9 RMS(Cart)= 0.00026276 RMS(Int)= 0.00710908 Iteration 10 RMS(Cart)= 0.00017547 RMS(Int)= 0.00717243 Iteration 11 RMS(Cart)= 0.00011718 RMS(Int)= 0.00721490 Iteration 12 RMS(Cart)= 0.00007825 RMS(Int)= 0.00724333 Iteration 13 RMS(Cart)= 0.00005226 RMS(Int)= 0.00726235 Iteration 14 RMS(Cart)= 0.00003490 RMS(Int)= 0.00727507 Iteration 15 RMS(Cart)= 0.00002331 RMS(Int)= 0.00728357 Iteration 16 RMS(Cart)= 0.00001556 RMS(Int)= 0.00728924 Iteration 17 RMS(Cart)= 0.00001039 RMS(Int)= 0.00729304 Iteration 18 RMS(Cart)= 0.00000694 RMS(Int)= 0.00729557 Iteration 19 RMS(Cart)= 0.00000464 RMS(Int)= 0.00729726 Iteration 20 RMS(Cart)= 0.00000310 RMS(Int)= 0.00729839 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00729915 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00729965 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00729999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177644 -0.497617 -0.134611 2 6 0 0.113101 -0.130044 1.325627 3 6 0 1.566641 -0.424735 1.735740 4 6 0 2.608446 0.522179 1.135519 5 1 0 3.607846 0.295365 1.514544 6 1 0 2.649790 0.450540 0.046313 7 1 0 2.386686 1.562412 1.391158 8 1 0 -1.214559 -0.271970 -0.396720 9 1 0 0.462520 0.047130 -0.831619 10 1 0 -0.019206 -1.567986 -0.302222 11 1 0 1.795190 -1.471148 1.499174 12 1 0 1.644932 -0.337362 2.824971 13 6 0 -0.868934 -0.888423 2.226197 14 1 0 -1.905689 -0.669137 1.957819 15 1 0 -0.725694 -1.969988 2.135025 16 1 0 -0.731838 -0.623276 3.277796 17 1 0 -0.060155 0.944440 1.470844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533603 0.000000 3 C 2.558526 1.538770 0.000000 4 C 3.227307 2.586171 1.530448 0.000000 5 H 4.204577 3.525606 2.175773 1.092659 0.000000 6 H 2.987661 2.899743 2.189402 1.092342 1.760015 7 H 3.625946 2.835117 2.177146 1.093899 1.764048 8 H 1.093074 2.179290 3.507962 4.194496 5.218274 9 H 1.091962 2.192531 2.834267 2.949627 3.931816 10 H 1.094936 2.176023 2.824044 3.652457 4.464104 11 H 2.740272 2.158263 1.096894 2.183342 2.531111 12 H 3.479453 2.153490 1.095531 2.126363 2.443480 13 C 2.490788 1.533153 2.527366 3.907883 4.685015 14 H 2.719158 2.183072 3.487997 4.740551 5.614786 15 H 2.760341 2.178095 2.793212 4.280934 4.929137 16 H 3.459399 2.183612 2.774952 4.130244 4.773448 17 H 2.161208 1.098008 2.142726 2.722532 3.725243 6 7 8 9 10 6 H 0.000000 7 H 1.764679 0.000000 8 H 3.956196 4.419325 0.000000 9 H 2.391162 3.307451 1.761691 0.000000 10 H 3.364441 4.295957 1.765632 1.766613 0.000000 11 H 2.556175 3.092575 3.753802 3.084441 2.558601 12 H 3.058017 2.493022 4.308162 3.862199 3.750084 13 C 4.350418 4.159681 2.716462 3.463852 2.752589 14 H 5.065562 4.870872 2.485811 3.728594 3.078073 15 H 4.649254 4.766351 3.087392 3.779100 2.569222 16 H 4.799059 4.249920 3.722701 4.331654 3.770524 17 H 3.101133 2.524929 2.510000 2.525805 3.075342 11 12 13 14 15 11 H 0.000000 12 H 1.750939 0.000000 13 C 2.822355 2.642295 0.000000 14 H 3.814457 3.670005 1.093149 0.000000 15 H 2.647264 2.959960 1.094812 1.765220 0.000000 16 H 3.204411 2.436356 1.093141 1.767023 1.766238 17 H 3.046009 2.526657 2.141044 2.499354 3.062347 16 17 16 H 0.000000 17 H 2.484746 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3126085 3.2914740 2.5443989 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8926970154 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.49D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004338 -0.003339 -0.006218 Rot= 1.000000 0.000729 0.000312 -0.000221 Ang= 0.09 deg. 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. SCF Done: E(RB3LYP) = -197.833071610 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002545099 0.003497366 -0.001580147 2 6 -0.002597297 -0.004532885 0.000869976 3 6 -0.000611121 0.003205193 0.003266346 4 6 0.000365777 -0.002299781 -0.003152188 5 1 0.000022034 -0.000036786 -0.000073515 6 1 0.000138925 0.000312992 -0.000412007 7 1 -0.000309697 -0.000390192 0.000171350 8 1 0.000157627 0.000106982 0.000057748 9 1 0.000235440 -0.000044663 -0.000611478 10 1 0.000100288 0.000251789 0.000388176 11 1 0.001606891 0.001076926 -0.001014436 12 1 -0.001633049 -0.001495014 0.000627273 13 6 0.000380376 0.000697343 0.002912788 14 1 0.000103496 0.000036441 -0.000015965 15 1 0.000077740 0.000095354 -0.000014162 16 1 -0.000258750 -0.000211799 0.000316061 17 1 -0.000323779 -0.000269265 -0.001735818 ------------------------------------------------------------------- Cartesian Forces: Max 0.004532885 RMS 0.001467350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513786 RMS 0.001039804 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 19 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00222 0.00241 0.00307 0.01542 0.03674 Eigenvalues --- 0.04226 0.04502 0.04912 0.05256 0.05323 Eigenvalues --- 0.05372 0.05412 0.05518 0.05544 0.07992 Eigenvalues --- 0.11529 0.12265 0.12431 0.14200 0.14782 Eigenvalues --- 0.15387 0.15743 0.16042 0.16338 0.16670 Eigenvalues --- 0.17526 0.18741 0.22630 0.27432 0.27666 Eigenvalues --- 0.29994 0.30846 0.34238 0.34444 0.34465 Eigenvalues --- 0.34725 0.34778 0.34793 0.34961 0.35102 Eigenvalues --- 0.35165 0.35419 0.35594 0.356551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.78652246D-04 EMin= 2.21588692D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02575541 RMS(Int)= 0.00034468 Iteration 2 RMS(Cart)= 0.00039484 RMS(Int)= 0.00006810 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006810 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 0.00017 0.00000 0.00003 0.00003 2.89812 R2 2.06561 -0.00014 0.00000 0.00002 0.00002 2.06563 R3 2.06351 0.00051 0.00000 0.00051 0.00051 2.06402 R4 2.06913 -0.00029 0.00000 -0.00042 -0.00042 2.06871 R5 2.90785 -0.00062 0.00000 0.00062 0.00062 2.90847 R6 2.89724 0.00138 0.00000 0.00075 0.00075 2.89799 R7 2.07493 -0.00044 0.00000 -0.00049 -0.00049 2.07445 R8 2.89213 0.00001 0.00000 -0.00001 -0.00001 2.89212 R9 2.07283 -0.00047 0.00000 -0.00041 -0.00041 2.07242 R10 2.07025 0.00039 0.00000 0.00011 0.00011 2.07036 R11 2.06483 0.00000 0.00000 0.00008 0.00008 2.06491 R12 2.06423 0.00040 0.00000 0.00051 0.00051 2.06474 R13 2.06717 -0.00027 0.00000 -0.00047 -0.00047 2.06670 R14 2.06575 -0.00009 0.00000 0.00010 0.00010 2.06585 R15 2.06889 -0.00008 0.00000 0.00002 0.00002 2.06891 R16 2.06574 0.00022 0.00000 -0.00014 -0.00014 2.06560 A1 1.93766 -0.00008 0.00000 0.00144 0.00144 1.93910 A2 1.95742 0.00067 0.00000 0.00003 0.00003 1.95744 A3 1.93117 -0.00065 0.00000 -0.00143 -0.00143 1.92974 A4 1.87558 -0.00018 0.00000 -0.00042 -0.00042 1.87516 A5 1.87797 0.00029 0.00000 0.00068 0.00068 1.87865 A6 1.88088 -0.00006 0.00000 -0.00029 -0.00029 1.88058 A7 1.96812 -0.00241 0.00000 -0.01153 -0.01171 1.95641 A8 1.89579 0.00451 0.00000 0.02795 0.02801 1.92381 A9 1.90769 -0.00167 0.00000 -0.01935 -0.01943 1.88826 A10 1.93240 -0.00119 0.00000 -0.00011 -0.00007 1.93232 A11 1.87676 0.00143 0.00000 0.00224 0.00205 1.87881 A12 1.88105 -0.00071 0.00000 0.00041 0.00054 1.88159 A13 2.00424 -0.00084 0.00000 -0.00264 -0.00278 2.00146 A14 1.89868 0.00155 0.00000 0.00287 0.00267 1.90134 A15 1.89359 -0.00101 0.00000 0.00018 0.00007 1.89366 A16 1.94317 -0.00225 0.00000 -0.02404 -0.02402 1.91915 A17 1.86705 0.00281 0.00000 0.02517 0.02522 1.89227 A18 1.85003 -0.00020 0.00000 -0.00045 -0.00029 1.84975 A19 1.93708 0.00008 0.00000 0.00144 0.00144 1.93852 A20 1.95654 0.00059 0.00000 -0.00006 -0.00006 1.95648 A21 1.93768 -0.00078 0.00000 -0.00135 -0.00135 1.93634 A22 1.87303 -0.00018 0.00000 -0.00022 -0.00022 1.87281 A23 1.87733 0.00026 0.00000 0.00042 0.00043 1.87775 A24 1.87870 0.00003 0.00000 -0.00023 -0.00023 1.87847 A25 1.94341 -0.00018 0.00000 0.00009 0.00009 1.94350 A26 1.93472 -0.00021 0.00000 -0.00032 -0.00032 1.93440 A27 1.94417 0.00064 0.00000 0.00016 0.00016 1.94434 A28 1.87739 0.00011 0.00000 -0.00026 -0.00026 1.87713 A29 1.88228 -0.00018 0.00000 0.00013 0.00013 1.88241 A30 1.87897 -0.00019 0.00000 0.00019 0.00019 1.87916 D1 -3.13618 0.00028 0.00000 0.02284 0.02275 -3.11343 D2 0.99833 0.00018 0.00000 0.01064 0.01059 1.00893 D3 -1.04974 -0.00060 0.00000 0.00510 0.00524 -1.04451 D4 -1.03770 0.00046 0.00000 0.02333 0.02323 -1.01447 D5 3.09681 0.00036 0.00000 0.01112 0.01108 3.10789 D6 1.04873 -0.00042 0.00000 0.00559 0.00572 1.05446 D7 1.06303 0.00039 0.00000 0.02198 0.02189 1.08492 D8 -1.08564 0.00029 0.00000 0.00978 0.00974 -1.07590 D9 -3.13372 -0.00049 0.00000 0.00424 0.00438 -3.12934 D10 1.25663 -0.00380 0.00000 0.00000 0.00000 1.25663 D11 -0.93397 -0.00144 0.00000 0.03166 0.03169 -0.90228 D12 -2.93906 -0.00149 0.00000 0.03060 0.03059 -2.90847 D13 -2.89840 -0.00054 0.00000 0.02794 0.02790 -2.87050 D14 1.19418 0.00183 0.00000 0.05961 0.05959 1.25377 D15 -0.81091 0.00178 0.00000 0.05854 0.05849 -0.75242 D16 -0.84761 -0.00120 0.00000 0.02970 0.02973 -0.81787 D17 -3.03821 0.00117 0.00000 0.06136 0.06142 -2.97679 D18 1.23989 0.00112 0.00000 0.06030 0.06032 1.30021 D19 -0.99346 -0.00020 0.00000 0.01307 0.01307 -0.98038 D20 1.09591 -0.00032 0.00000 0.01259 0.01260 1.10851 D21 -3.09540 -0.00028 0.00000 0.01272 0.01273 -3.08267 D22 3.11971 0.00053 0.00000 0.00844 0.00838 3.12808 D23 -1.07411 0.00041 0.00000 0.00796 0.00790 -1.06621 D24 1.01777 0.00045 0.00000 0.00810 0.00803 1.02580 D25 1.07154 -0.00012 0.00000 0.00556 0.00562 1.07716 D26 -3.12227 -0.00024 0.00000 0.00508 0.00514 -3.11713 D27 -1.03040 -0.00020 0.00000 0.00522 0.00527 -1.02512 D28 3.08105 0.00014 0.00000 0.02619 0.02617 3.10722 D29 -1.10790 0.00036 0.00000 0.02687 0.02684 -1.08106 D30 0.99398 0.00027 0.00000 0.02560 0.02557 1.01955 D31 -1.03487 -0.00027 0.00000 0.00818 0.00829 -1.02658 D32 1.05936 -0.00005 0.00000 0.00885 0.00896 1.06833 D33 -3.12194 -0.00014 0.00000 0.00758 0.00769 -3.11425 D34 0.97887 -0.00006 0.00000 0.00959 0.00951 0.98838 D35 3.07310 0.00016 0.00000 0.01026 0.01018 3.08328 D36 -1.10820 0.00006 0.00000 0.00899 0.00891 -1.09929 Item Value Threshold Converged? Maximum Force 0.002827 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.087972 0.001800 NO RMS Displacement 0.025802 0.001200 NO Predicted change in Energy=-2.967674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164079 -0.502316 -0.140985 2 6 0 0.107734 -0.140207 1.324273 3 6 0 1.562893 -0.431563 1.732242 4 6 0 2.597222 0.527330 1.138154 5 1 0 3.603009 0.288877 1.492455 6 1 0 2.618433 0.484203 0.046600 7 1 0 2.382263 1.560662 1.424674 8 1 0 -1.193111 -0.262733 -0.421206 9 1 0 0.495294 0.034038 -0.826929 10 1 0 -0.016413 -1.574408 -0.305933 11 1 0 1.809316 -1.464515 1.458401 12 1 0 1.633871 -0.383915 2.824491 13 6 0 -0.871814 -0.879776 2.243674 14 1 0 -1.909446 -0.669230 1.971504 15 1 0 -0.726249 -1.962828 2.177017 16 1 0 -0.734082 -0.590223 3.288654 17 1 0 -0.063407 0.936985 1.448471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533618 0.000000 3 C 2.548807 1.539096 0.000000 4 C 3.212655 2.584143 1.530442 0.000000 5 H 4.181515 3.525528 2.176834 1.092701 0.000000 6 H 2.958172 2.885472 2.189563 1.092612 1.760125 7 H 3.631945 2.841922 2.175989 1.093653 1.764158 8 H 1.093083 2.180346 3.501628 4.174018 5.193182 9 H 1.092231 2.192769 2.811745 2.919416 3.886178 10 H 1.094712 2.174837 2.820365 3.651545 4.450421 11 H 2.716275 2.160362 1.096678 2.165825 2.508560 12 H 3.469969 2.153866 1.095589 2.145260 2.470723 13 C 2.515942 1.533550 2.527896 3.903374 4.685523 14 H 2.745318 2.183526 3.488677 4.736695 5.615569 15 H 2.796831 2.178221 2.789761 4.280839 4.927603 16 H 3.477794 2.184023 2.779151 4.119606 4.775929 17 H 2.146647 1.097751 2.144365 2.709808 3.723517 6 7 8 9 10 6 H 0.000000 7 H 1.764548 0.000000 8 H 3.912113 4.417617 0.000000 9 H 2.339534 3.310732 1.761646 0.000000 10 H 3.362227 4.310141 1.765899 1.766460 0.000000 11 H 2.538770 3.079140 3.740558 3.032334 2.541306 12 H 3.072404 2.510171 4.305933 3.847585 3.733667 13 C 4.343893 4.149159 2.754190 3.483195 2.777539 14 H 5.053449 4.867258 2.530501 3.756140 3.096715 15 H 4.659779 4.758556 3.139912 3.808325 2.611471 16 H 4.785882 4.220466 3.752468 4.340402 3.795356 17 H 3.059824 2.524052 2.492237 2.510957 3.063860 11 12 13 14 15 11 H 0.000000 12 H 1.750623 0.000000 13 C 2.854301 2.619482 0.000000 14 H 3.837309 3.655692 1.093199 0.000000 15 H 2.682129 2.912448 1.094822 1.765103 0.000000 16 H 3.253166 2.421820 1.093067 1.767090 1.766308 17 H 3.045389 2.553225 2.141609 2.502269 3.062524 16 17 16 H 0.000000 17 H 2.483634 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2417309 3.3088013 2.5480399 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8849976297 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.59D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001237 -0.006617 0.000395 Rot= 1.000000 0.000872 0.000267 -0.000299 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833374523 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294253 0.001124268 -0.000383301 2 6 -0.000481631 -0.001813505 0.000109944 3 6 -0.000022660 0.001369866 0.001307129 4 6 0.000162438 -0.000751735 -0.000964028 5 1 -0.000017754 -0.000014283 -0.000001569 6 1 -0.000059592 0.000020270 0.000003191 7 1 -0.000006264 0.000022235 0.000018283 8 1 0.000001462 -0.000006594 0.000007132 9 1 0.000063480 -0.000020517 0.000051084 10 1 -0.000026307 -0.000022566 -0.000002270 11 1 0.000077099 0.000077528 -0.000052703 12 1 0.000022810 -0.000052327 -0.000014361 13 6 -0.000011008 0.000065853 -0.000033622 14 1 0.000007940 0.000004433 0.000002533 15 1 0.000007900 0.000000176 0.000014651 16 1 0.000014951 0.000003271 0.000025126 17 1 -0.000027117 -0.000006372 -0.000087221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813505 RMS 0.000446861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060262 RMS 0.000206428 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 19 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.03D-04 DEPred=-2.97D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.0735D+00 4.8178D-01 Trust test= 1.02D+00 RLast= 1.61D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00241 0.00308 0.01516 0.03654 Eigenvalues --- 0.04239 0.04557 0.04862 0.05253 0.05324 Eigenvalues --- 0.05374 0.05413 0.05514 0.05543 0.07987 Eigenvalues --- 0.11532 0.12247 0.12422 0.14139 0.14805 Eigenvalues --- 0.15368 0.15761 0.16071 0.16336 0.16673 Eigenvalues --- 0.17513 0.18818 0.22601 0.27423 0.27697 Eigenvalues --- 0.30011 0.30863 0.34235 0.34444 0.34464 Eigenvalues --- 0.34727 0.34778 0.34795 0.34962 0.35101 Eigenvalues --- 0.35165 0.35423 0.35588 0.356611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.49297334D-06 EMin= 2.20492725D-03 Quartic linear search produced a step of 0.05167. Iteration 1 RMS(Cart)= 0.00423996 RMS(Int)= 0.00001440 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89812 0.00000 0.00000 -0.00005 -0.00005 2.89807 R2 2.06563 -0.00001 0.00000 -0.00003 -0.00003 2.06560 R3 2.06402 -0.00000 0.00003 -0.00007 -0.00005 2.06397 R4 2.06871 0.00002 -0.00002 0.00008 0.00006 2.06877 R5 2.90847 0.00010 0.00003 0.00040 0.00043 2.90890 R6 2.89799 -0.00004 0.00004 -0.00043 -0.00040 2.89759 R7 2.07445 -0.00001 -0.00003 0.00005 0.00002 2.07447 R8 2.89212 -0.00003 -0.00000 -0.00002 -0.00002 2.89209 R9 2.07242 -0.00004 -0.00002 -0.00002 -0.00005 2.07238 R10 2.07036 -0.00001 0.00001 -0.00011 -0.00011 2.07026 R11 2.06491 -0.00001 0.00000 -0.00006 -0.00006 2.06485 R12 2.06474 -0.00001 0.00003 -0.00007 -0.00005 2.06469 R13 2.06670 0.00003 -0.00002 0.00009 0.00007 2.06677 R14 2.06585 -0.00001 0.00000 0.00001 0.00001 2.06586 R15 2.06891 -0.00000 0.00000 0.00000 0.00000 2.06892 R16 2.06560 0.00003 -0.00001 0.00006 0.00005 2.06565 A1 1.93910 0.00001 0.00007 0.00001 0.00008 1.93918 A2 1.95744 -0.00008 0.00000 -0.00057 -0.00057 1.95687 A3 1.92974 0.00002 -0.00007 0.00025 0.00017 1.92992 A4 1.87516 0.00005 -0.00002 0.00044 0.00042 1.87558 A5 1.87865 -0.00001 0.00004 -0.00009 -0.00006 1.87859 A6 1.88058 0.00002 -0.00002 -0.00001 -0.00002 1.88056 A7 1.95641 -0.00022 -0.00061 0.00028 -0.00034 1.95607 A8 1.92381 0.00053 0.00145 -0.00037 0.00108 1.92488 A9 1.88826 -0.00036 -0.00100 -0.00040 -0.00141 1.88685 A10 1.93232 0.00003 -0.00000 0.00079 0.00078 1.93311 A11 1.87881 0.00003 0.00011 -0.00029 -0.00020 1.87862 A12 1.88159 -0.00003 0.00003 -0.00004 -0.00000 1.88159 A13 2.00146 -0.00012 -0.00014 -0.00035 -0.00050 2.00096 A14 1.90134 0.00008 0.00014 -0.00017 -0.00005 1.90130 A15 1.89366 0.00006 0.00000 0.00100 0.00100 1.89466 A16 1.91915 -0.00044 -0.00124 -0.00028 -0.00152 1.91763 A17 1.89227 0.00045 0.00130 -0.00020 0.00111 1.89338 A18 1.84975 -0.00002 -0.00001 0.00005 0.00004 1.84979 A19 1.93852 -0.00001 0.00007 -0.00003 0.00004 1.93856 A20 1.95648 -0.00004 -0.00000 -0.00046 -0.00046 1.95602 A21 1.93634 -0.00001 -0.00007 0.00023 0.00016 1.93650 A22 1.87281 0.00004 -0.00001 0.00032 0.00031 1.87312 A23 1.87775 0.00001 0.00002 0.00006 0.00008 1.87783 A24 1.87847 0.00001 -0.00001 -0.00010 -0.00011 1.87836 A25 1.94350 -0.00000 0.00000 0.00010 0.00010 1.94360 A26 1.93440 0.00001 -0.00002 0.00009 0.00007 1.93447 A27 1.94434 -0.00001 0.00001 -0.00023 -0.00022 1.94412 A28 1.87713 0.00001 -0.00001 0.00008 0.00007 1.87720 A29 1.88241 0.00001 0.00001 0.00003 0.00003 1.88244 A30 1.87916 -0.00001 0.00001 -0.00007 -0.00006 1.87911 D1 -3.11343 0.00021 0.00118 0.00683 0.00800 -3.10544 D2 1.00893 -0.00006 0.00055 0.00589 0.00643 1.01536 D3 -1.04451 -0.00011 0.00027 0.00638 0.00666 -1.03785 D4 -1.01447 0.00023 0.00120 0.00700 0.00820 -1.00627 D5 3.10789 -0.00004 0.00057 0.00606 0.00663 3.11452 D6 1.05446 -0.00010 0.00030 0.00656 0.00686 1.06132 D7 1.08492 0.00021 0.00113 0.00678 0.00791 1.09283 D8 -1.07590 -0.00006 0.00050 0.00584 0.00634 -1.06956 D9 -3.12934 -0.00012 0.00023 0.00633 0.00657 -3.12277 D10 1.25663 -0.00106 0.00000 0.00000 0.00000 1.25663 D11 -0.90228 -0.00046 0.00164 0.00076 0.00239 -0.89989 D12 -2.90847 -0.00052 0.00158 0.00025 0.00184 -2.90664 D13 -2.87050 -0.00051 0.00144 0.00029 0.00173 -2.86877 D14 1.25377 0.00009 0.00308 0.00105 0.00413 1.25790 D15 -0.75242 0.00003 0.00302 0.00055 0.00357 -0.74885 D16 -0.81787 -0.00051 0.00154 0.00051 0.00205 -0.81582 D17 -2.97679 0.00009 0.00317 0.00127 0.00444 -2.97235 D18 1.30021 0.00004 0.00312 0.00077 0.00388 1.30409 D19 -0.98038 0.00008 0.00068 0.00124 0.00192 -0.97847 D20 1.10851 0.00010 0.00065 0.00147 0.00212 1.11063 D21 -3.08267 0.00009 0.00066 0.00129 0.00195 -3.08072 D22 3.12808 -0.00003 0.00043 0.00059 0.00102 3.12911 D23 -1.06621 -0.00002 0.00041 0.00082 0.00123 -1.06498 D24 1.02580 -0.00003 0.00041 0.00065 0.00106 1.02686 D25 1.07716 -0.00007 0.00029 0.00053 0.00082 1.07799 D26 -3.11713 -0.00006 0.00027 0.00076 0.00103 -3.11610 D27 -1.02512 -0.00007 0.00027 0.00058 0.00086 -1.02427 D28 3.10722 0.00023 0.00135 0.00648 0.00783 3.11505 D29 -1.08106 0.00024 0.00139 0.00655 0.00794 -1.07312 D30 1.01955 0.00022 0.00132 0.00627 0.00759 1.02714 D31 -1.02658 -0.00009 0.00043 0.00577 0.00621 -1.02037 D32 1.06833 -0.00008 0.00046 0.00585 0.00632 1.07464 D33 -3.11425 -0.00010 0.00040 0.00557 0.00597 -3.10827 D34 0.98838 -0.00010 0.00049 0.00557 0.00605 0.99443 D35 3.08328 -0.00009 0.00053 0.00564 0.00616 3.08945 D36 -1.09929 -0.00011 0.00046 0.00536 0.00582 -1.09347 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013391 0.001800 NO RMS Displacement 0.004241 0.001200 NO Predicted change in Energy=-1.955891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163102 -0.503651 -0.141117 2 6 0 0.107604 -0.141434 1.324292 3 6 0 1.563170 -0.431565 1.732539 4 6 0 2.596149 0.528782 1.138480 5 1 0 3.603279 0.286741 1.486384 6 1 0 2.611366 0.491289 0.046642 7 1 0 2.384411 1.561021 1.431408 8 1 0 -1.189822 -0.257661 -0.424187 9 1 0 0.501835 0.027544 -0.825664 10 1 0 -0.022099 -1.576907 -0.304530 11 1 0 1.811330 -1.463436 1.456300 12 1 0 1.634563 -0.386165 2.824799 13 6 0 -0.872262 -0.879574 2.244153 14 1 0 -1.909796 -0.670283 1.970620 15 1 0 -0.725902 -1.962677 2.180099 16 1 0 -0.735565 -0.587582 3.288619 17 1 0 -0.063726 0.935941 1.446721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533592 0.000000 3 C 2.548685 1.539323 0.000000 4 C 3.211971 2.583907 1.530430 0.000000 5 H 4.178409 3.525529 2.176832 1.092671 0.000000 6 H 2.953444 2.881242 2.189206 1.092588 1.760281 7 H 3.636692 2.844940 2.176124 1.093690 1.764213 8 H 1.093066 2.180367 3.501524 4.170612 5.188494 9 H 1.092206 2.192324 2.807422 2.914663 3.877074 10 H 1.094744 2.174963 2.823922 3.656696 4.452406 11 H 2.715016 2.160509 1.096654 2.164689 2.505015 12 H 3.470167 2.154767 1.095532 2.146030 2.473863 13 C 2.516691 1.533340 2.528595 3.903314 4.686680 14 H 2.745567 2.183420 3.489292 4.736429 5.616438 15 H 2.798847 2.178087 2.790065 4.281163 4.927771 16 H 3.478195 2.183703 2.780272 4.119428 4.778918 17 H 2.145584 1.097762 2.144424 2.708455 3.724239 6 7 8 9 10 6 H 0.000000 7 H 1.764486 0.000000 8 H 3.902772 4.418821 0.000000 9 H 2.329399 3.315120 1.761882 0.000000 10 H 3.366882 4.318722 1.765872 1.766451 0.000000 11 H 2.539319 3.078373 3.741262 3.024097 2.544575 12 H 3.072821 2.509052 4.306922 3.844491 3.735652 13 C 4.340966 4.150058 2.758198 3.483501 2.775758 14 H 5.048945 4.869259 2.534506 3.757942 3.092196 15 H 4.659500 4.759310 3.147159 3.808271 2.611042 16 H 4.782920 4.219002 3.755013 4.340145 3.794538 17 H 3.051893 2.526724 2.488589 2.511728 3.063171 11 12 13 14 15 11 H 0.000000 12 H 1.750586 0.000000 13 C 2.857145 2.620072 0.000000 14 H 3.839323 3.656888 1.093206 0.000000 15 H 2.685270 2.910811 1.094823 1.765155 0.000000 16 H 3.257482 2.423470 1.093094 1.767138 1.766295 17 H 3.045150 2.555631 2.141431 2.502479 3.062403 16 17 16 H 0.000000 17 H 2.482958 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2399409 3.3090868 2.5481542 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8850094563 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.59D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000074 -0.001072 -0.000064 Rot= 1.000000 0.000113 0.000066 -0.000136 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.833376547 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275464 0.000956765 -0.000324543 2 6 -0.000331746 -0.001550601 0.000068012 3 6 -0.000053767 0.001214745 0.001070767 4 6 0.000109275 -0.000631666 -0.000833196 5 1 -0.000000176 -0.000001119 0.000003184 6 1 -0.000005450 0.000005494 0.000007906 7 1 -0.000003888 0.000006903 0.000001784 8 1 -0.000004228 -0.000009470 0.000001229 9 1 0.000000007 -0.000008489 0.000014962 10 1 -0.000005049 -0.000010101 -0.000005835 11 1 -0.000003386 0.000001543 -0.000000977 12 1 0.000022225 0.000009649 -0.000009651 13 6 -0.000004570 0.000012917 -0.000021214 14 1 0.000010061 0.000003759 0.000001835 15 1 -0.000000211 -0.000003962 0.000007800 16 1 0.000003164 -0.000004111 0.000009923 17 1 -0.000007726 0.000007743 0.000008014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550601 RMS 0.000379588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905146 RMS 0.000173595 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 19 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.02D-06 DEPred=-1.96D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 1.0735D+00 9.3319D-02 Trust test= 1.03D+00 RLast= 3.11D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00218 0.00242 0.00306 0.01530 0.03647 Eigenvalues --- 0.04238 0.04567 0.04858 0.05231 0.05322 Eigenvalues --- 0.05377 0.05414 0.05512 0.05542 0.07931 Eigenvalues --- 0.11562 0.12237 0.12417 0.14037 0.14801 Eigenvalues --- 0.15341 0.15763 0.16051 0.16332 0.16672 Eigenvalues --- 0.17505 0.18766 0.22452 0.27399 0.27742 Eigenvalues --- 0.29994 0.30862 0.34238 0.34443 0.34461 Eigenvalues --- 0.34723 0.34778 0.34792 0.34963 0.35101 Eigenvalues --- 0.35167 0.35431 0.35568 0.356601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.01425799D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02252 -0.02252 Iteration 1 RMS(Cart)= 0.00022219 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89807 0.00003 -0.00000 0.00012 0.00012 2.89819 R2 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 R3 2.06397 -0.00001 -0.00000 -0.00004 -0.00004 2.06393 R4 2.06877 0.00001 0.00000 0.00003 0.00003 2.06880 R5 2.90890 0.00001 0.00001 0.00003 0.00004 2.90893 R6 2.89759 -0.00001 -0.00001 -0.00004 -0.00005 2.89754 R7 2.07447 0.00001 0.00000 0.00003 0.00003 2.07450 R8 2.89209 -0.00000 -0.00000 0.00001 0.00001 2.89211 R9 2.07238 -0.00000 -0.00000 -0.00001 -0.00001 2.07236 R10 2.07026 -0.00001 -0.00000 -0.00002 -0.00002 2.07024 R11 2.06485 0.00000 -0.00000 0.00000 0.00000 2.06485 R12 2.06469 -0.00001 -0.00000 -0.00003 -0.00003 2.06466 R13 2.06677 0.00001 0.00000 0.00002 0.00002 2.06680 R14 2.06586 -0.00001 0.00000 -0.00003 -0.00003 2.06583 R15 2.06892 0.00000 0.00000 0.00001 0.00001 2.06892 R16 2.06565 0.00001 0.00000 0.00003 0.00003 2.06568 A1 1.93918 0.00000 0.00000 0.00005 0.00005 1.93923 A2 1.95687 -0.00001 -0.00001 -0.00004 -0.00006 1.95682 A3 1.92992 0.00001 0.00000 0.00000 0.00000 1.92992 A4 1.87558 0.00001 0.00001 0.00008 0.00009 1.87567 A5 1.87859 -0.00001 -0.00000 -0.00008 -0.00008 1.87851 A6 1.88056 0.00000 -0.00000 -0.00001 -0.00001 1.88055 A7 1.95607 -0.00013 -0.00001 -0.00010 -0.00011 1.95597 A8 1.92488 0.00041 0.00002 0.00006 0.00008 1.92497 A9 1.88685 -0.00030 -0.00003 0.00004 0.00001 1.88686 A10 1.93311 -0.00000 0.00002 0.00007 0.00009 1.93319 A11 1.87862 0.00001 -0.00000 0.00002 0.00002 1.87863 A12 1.88159 -0.00001 -0.00000 -0.00009 -0.00009 1.88149 A13 2.00096 -0.00002 -0.00001 -0.00007 -0.00009 2.00087 A14 1.90130 0.00001 -0.00000 -0.00000 -0.00000 1.90129 A15 1.89466 0.00001 0.00002 0.00017 0.00019 1.89485 A16 1.91763 -0.00036 -0.00003 0.00007 0.00004 1.91767 A17 1.89338 0.00036 0.00002 -0.00020 -0.00018 1.89320 A18 1.84979 -0.00000 0.00000 0.00004 0.00004 1.84983 A19 1.93856 -0.00000 0.00000 -0.00001 -0.00001 1.93855 A20 1.95602 0.00000 -0.00001 0.00004 0.00003 1.95605 A21 1.93650 -0.00000 0.00000 -0.00007 -0.00007 1.93643 A22 1.87312 0.00000 0.00001 0.00006 0.00007 1.87319 A23 1.87783 0.00000 0.00000 0.00001 0.00001 1.87784 A24 1.87836 -0.00000 -0.00000 -0.00002 -0.00003 1.87833 A25 1.94360 -0.00001 0.00000 -0.00006 -0.00006 1.94355 A26 1.93447 0.00001 0.00000 0.00009 0.00009 1.93456 A27 1.94412 0.00000 -0.00000 0.00000 -0.00000 1.94412 A28 1.87720 0.00000 0.00000 0.00003 0.00003 1.87723 A29 1.88244 0.00000 0.00000 -0.00000 0.00000 1.88244 A30 1.87911 -0.00001 -0.00000 -0.00006 -0.00006 1.87904 D1 -3.10544 0.00015 0.00018 -0.00006 0.00012 -3.10532 D2 1.01536 -0.00005 0.00014 -0.00012 0.00002 1.01538 D3 -1.03785 -0.00011 0.00015 -0.00007 0.00008 -1.03777 D4 -1.00627 0.00016 0.00018 0.00005 0.00023 -1.00604 D5 3.11452 -0.00005 0.00015 -0.00001 0.00014 3.11466 D6 1.06132 -0.00010 0.00015 0.00004 0.00020 1.06151 D7 1.09283 0.00016 0.00018 0.00000 0.00018 1.09301 D8 -1.06956 -0.00005 0.00014 -0.00006 0.00008 -1.06948 D9 -3.12277 -0.00010 0.00015 -0.00000 0.00014 -3.12263 D10 1.25663 -0.00091 0.00000 0.00000 0.00000 1.25663 D11 -0.89989 -0.00044 0.00005 -0.00004 0.00001 -0.89987 D12 -2.90664 -0.00045 0.00004 -0.00018 -0.00014 -2.90678 D13 -2.86877 -0.00046 0.00004 0.00006 0.00010 -2.86867 D14 1.25790 0.00000 0.00009 0.00002 0.00011 1.25801 D15 -0.74885 -0.00001 0.00008 -0.00013 -0.00005 -0.74890 D16 -0.81582 -0.00047 0.00005 -0.00000 0.00004 -0.81578 D17 -2.97235 -0.00000 0.00010 -0.00004 0.00006 -2.97229 D18 1.30409 -0.00001 0.00009 -0.00019 -0.00010 1.30399 D19 -0.97847 0.00008 0.00004 -0.00034 -0.00030 -0.97877 D20 1.11063 0.00009 0.00005 -0.00029 -0.00024 1.11039 D21 -3.08072 0.00008 0.00004 -0.00030 -0.00026 -3.08098 D22 3.12911 -0.00004 0.00002 -0.00031 -0.00028 3.12882 D23 -1.06498 -0.00004 0.00003 -0.00025 -0.00022 -1.06520 D24 1.02686 -0.00004 0.00002 -0.00027 -0.00024 1.02661 D25 1.07799 -0.00005 0.00002 -0.00031 -0.00030 1.07769 D26 -3.11610 -0.00004 0.00002 -0.00026 -0.00024 -3.11634 D27 -1.02427 -0.00004 0.00002 -0.00028 -0.00026 -1.02452 D28 3.11505 0.00018 0.00018 0.00007 0.00024 3.11529 D29 -1.07312 0.00018 0.00018 0.00017 0.00035 -1.07278 D30 1.02714 0.00018 0.00017 0.00011 0.00029 1.02743 D31 -1.02037 -0.00009 0.00014 0.00007 0.00021 -1.02017 D32 1.07464 -0.00009 0.00014 0.00017 0.00031 1.07495 D33 -3.10827 -0.00009 0.00013 0.00012 0.00025 -3.10802 D34 0.99443 -0.00009 0.00014 0.00005 0.00018 0.99461 D35 3.08945 -0.00009 0.00014 0.00015 0.00029 3.08973 D36 -1.09347 -0.00009 0.00013 0.00009 0.00023 -1.09324 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.729437D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5333 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0978 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.1067 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1205 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.5761 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4628 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6352 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7482 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0748 -DE/DX = -0.0001 ! ! A8 A(1,2,13) 110.2876 -DE/DX = 0.0004 ! ! A9 A(1,2,17) 108.1087 -DE/DX = -0.0003 ! ! A10 A(3,2,13) 110.7588 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.6367 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.8071 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6465 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9363 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.556 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.872 -DE/DX = -0.0004 ! ! A17 A(4,3,12) 108.4825 -DE/DX = 0.0004 ! ! A18 A(11,3,12) 105.985 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0713 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0716 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9534 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.322 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5917 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6219 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3603 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8371 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3898 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5559 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8561 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.665 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.9283 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) 58.1758 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -59.4643 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -57.655 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 178.4491 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 60.809 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 62.6144 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -61.2814 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -178.9216 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 71.9998 -DE/DX = -0.0009 ! ! D11 D(1,2,3,11) -51.5597 -DE/DX = -0.0004 ! ! D12 D(1,2,3,12) -166.5381 -DE/DX = -0.0004 ! ! D13 D(13,2,3,4) -164.3682 -DE/DX = -0.0005 ! ! D14 D(13,2,3,11) 72.0723 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -42.9061 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -46.7433 -DE/DX = -0.0005 ! ! D17 D(17,2,3,11) -170.3028 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 74.7188 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.0621 -DE/DX = 0.0001 ! ! D20 D(1,2,13,15) 63.6343 -DE/DX = 0.0001 ! ! D21 D(1,2,13,16) -176.5122 -DE/DX = 0.0001 ! ! D22 D(3,2,13,14) 179.2847 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -61.019 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 58.8346 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 61.764 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) -178.5396 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -58.6861 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 178.479 -DE/DX = 0.0002 ! ! D29 D(2,3,4,6) -61.4854 -DE/DX = 0.0002 ! ! D30 D(2,3,4,7) 58.8511 -DE/DX = 0.0002 ! ! D31 D(11,3,4,5) -58.4631 -DE/DX = -0.0001 ! ! D32 D(11,3,4,6) 61.5725 -DE/DX = -0.0001 ! ! D33 D(11,3,4,7) -178.091 -DE/DX = -0.0001 ! ! D34 D(12,3,4,5) 56.9767 -DE/DX = -0.0001 ! ! D35 D(12,3,4,6) 177.0123 -DE/DX = -0.0001 ! ! D36 D(12,3,4,7) -62.6512 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01004569 RMS(Int)= 0.00630015 Iteration 2 RMS(Cart)= 0.00005756 RMS(Int)= 0.00630004 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00630004 Iteration 1 RMS(Cart)= 0.00669235 RMS(Int)= 0.00420649 Iteration 2 RMS(Cart)= 0.00446177 RMS(Int)= 0.00464976 Iteration 3 RMS(Cart)= 0.00297602 RMS(Int)= 0.00534913 Iteration 4 RMS(Cart)= 0.00198566 RMS(Int)= 0.00593559 Iteration 5 RMS(Cart)= 0.00132518 RMS(Int)= 0.00636545 Iteration 6 RMS(Cart)= 0.00088453 RMS(Int)= 0.00666609 Iteration 7 RMS(Cart)= 0.00059047 RMS(Int)= 0.00687207 Iteration 8 RMS(Cart)= 0.00039420 RMS(Int)= 0.00701172 Iteration 9 RMS(Cart)= 0.00026318 RMS(Int)= 0.00710585 Iteration 10 RMS(Cart)= 0.00017571 RMS(Int)= 0.00716908 Iteration 11 RMS(Cart)= 0.00011732 RMS(Int)= 0.00721147 Iteration 12 RMS(Cart)= 0.00007833 RMS(Int)= 0.00723984 Iteration 13 RMS(Cart)= 0.00005230 RMS(Int)= 0.00725881 Iteration 14 RMS(Cart)= 0.00003492 RMS(Int)= 0.00727149 Iteration 15 RMS(Cart)= 0.00002332 RMS(Int)= 0.00727997 Iteration 16 RMS(Cart)= 0.00001557 RMS(Int)= 0.00728563 Iteration 17 RMS(Cart)= 0.00001039 RMS(Int)= 0.00728941 Iteration 18 RMS(Cart)= 0.00000694 RMS(Int)= 0.00729194 Iteration 19 RMS(Cart)= 0.00000463 RMS(Int)= 0.00729362 Iteration 20 RMS(Cart)= 0.00000309 RMS(Int)= 0.00729475 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00729550 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00729600 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00729634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186119 -0.526537 -0.139352 2 6 0 0.118345 -0.134305 1.311770 3 6 0 1.572691 -0.439874 1.713143 4 6 0 2.606708 0.543703 1.160135 5 1 0 3.611226 0.296891 1.512218 6 1 0 2.634516 0.539286 0.067878 7 1 0 2.385544 1.565483 1.481580 8 1 0 -1.216226 -0.277109 -0.406716 9 1 0 0.469375 -0.017195 -0.849194 10 1 0 -0.058440 -1.604525 -0.281463 11 1 0 1.809121 -1.472722 1.430336 12 1 0 1.649562 -0.400512 2.805258 13 6 0 -0.866133 -0.867148 2.230901 14 1 0 -1.902300 -0.648786 1.959326 15 1 0 -0.728543 -1.951220 2.163753 16 1 0 -0.725725 -0.579130 3.275994 17 1 0 -0.042169 0.944083 1.439988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533721 0.000000 3 C 2.555908 1.539350 0.000000 4 C 3.260976 2.583533 1.530501 0.000000 5 H 4.222032 3.525100 2.176882 1.092673 0.000000 6 H 3.022400 2.886539 2.189320 1.092620 1.760352 7 H 3.690178 2.838715 2.176191 1.093743 1.764245 8 H 1.093077 2.180520 3.506901 4.212313 5.226479 9 H 1.092234 2.192419 2.821619 2.986671 3.942860 10 H 1.094786 2.175130 2.827623 3.714310 4.505455 11 H 2.709275 2.159663 1.096655 2.185206 2.527018 12 H 3.472224 2.155458 1.095525 2.124641 2.450806 13 C 2.489284 1.533315 2.529526 3.898418 4.681691 14 H 2.713793 2.183352 3.489959 4.732007 5.611879 15 H 2.761927 2.178136 2.789784 4.284366 4.930730 16 H 3.458111 2.183689 2.782915 4.103989 4.763136 17 H 2.162814 1.097782 2.144231 2.693543 3.710980 6 7 8 9 10 6 H 0.000000 7 H 1.764545 0.000000 8 H 3.964839 4.464700 0.000000 9 H 2.416304 3.407210 1.761985 0.000000 10 H 3.459765 4.373822 1.765840 1.766500 0.000000 11 H 2.566271 3.092827 3.735904 3.018234 2.536811 12 H 3.057222 2.481719 4.306361 3.859377 3.727568 13 C 4.348709 4.129476 2.725387 3.463089 2.740085 14 H 5.056856 4.849415 2.491384 3.729816 3.055224 15 H 4.680329 4.746588 3.106090 3.775356 2.558968 16 H 4.778502 4.183214 3.727488 4.331421 3.761942 17 H 3.034994 2.506323 2.506000 2.534973 3.075559 11 12 13 14 15 11 H 0.000000 12 H 1.750858 0.000000 13 C 2.857378 2.622281 0.000000 14 H 3.838404 3.659640 1.093196 0.000000 15 H 2.684511 2.910603 1.094830 1.765172 0.000000 16 H 3.260430 2.428062 1.093110 1.767144 1.766273 17 H 3.044391 2.556140 2.141265 2.503404 3.062308 16 17 16 H 0.000000 17 H 2.481601 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2912404 3.2793156 2.5445629 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8220473310 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.66D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004361 -0.003099 -0.006420 Rot= 1.000000 0.000707 0.000308 -0.000206 Ang= 0.09 deg. 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. SCF Done: E(RB3LYP) = -197.832835195 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002687436 0.003903759 -0.001837040 2 6 -0.002826215 -0.005211182 0.000968000 3 6 -0.000637165 0.003583260 0.003928395 4 6 0.000483537 -0.002444240 -0.003663187 5 1 0.000025331 -0.000029076 -0.000061823 6 1 0.000145911 0.000321768 -0.000380867 7 1 -0.000308240 -0.000395318 0.000148796 8 1 0.000147787 0.000095940 0.000066226 9 1 0.000211501 -0.000054415 -0.000599976 10 1 0.000111216 0.000256701 0.000376413 11 1 0.001615159 0.001138934 -0.000964044 12 1 -0.001615460 -0.001559940 0.000556560 13 6 0.000385837 0.000761199 0.002901956 14 1 0.000100223 0.000039038 -0.000012868 15 1 0.000083605 0.000098483 -0.000012843 16 1 -0.000257678 -0.000206455 0.000326553 17 1 -0.000352785 -0.000298456 -0.001740252 ------------------------------------------------------------------- Cartesian Forces: Max 0.005211182 RMS 0.001622502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004689818 RMS 0.001095285 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 20 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00218 0.00242 0.00306 0.01525 0.03673 Eigenvalues --- 0.04223 0.04506 0.04906 0.05232 0.05321 Eigenvalues --- 0.05376 0.05411 0.05515 0.05542 0.07920 Eigenvalues --- 0.11588 0.12253 0.12416 0.14034 0.14781 Eigenvalues --- 0.15343 0.15746 0.16047 0.16332 0.16675 Eigenvalues --- 0.17526 0.18697 0.22468 0.27415 0.27739 Eigenvalues --- 0.29998 0.30852 0.34237 0.34443 0.34462 Eigenvalues --- 0.34723 0.34778 0.34792 0.34964 0.35103 Eigenvalues --- 0.35167 0.35424 0.35574 0.356601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.81881901D-04 EMin= 2.18430886D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651479 RMS(Int)= 0.00036040 Iteration 2 RMS(Cart)= 0.00041663 RMS(Int)= 0.00007147 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007147 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89831 0.00019 0.00000 0.00103 0.00103 2.89934 R2 2.06562 -0.00013 0.00000 0.00002 0.00002 2.06564 R3 2.06402 0.00049 0.00000 0.00014 0.00014 2.06417 R4 2.06884 -0.00029 0.00000 -0.00013 -0.00013 2.06872 R5 2.90895 -0.00051 0.00000 0.00143 0.00143 2.91038 R6 2.89755 0.00139 0.00000 0.00017 0.00017 2.89772 R7 2.07451 -0.00044 0.00000 -0.00026 -0.00026 2.07425 R8 2.89223 0.00003 0.00000 0.00010 0.00010 2.89232 R9 2.07238 -0.00048 0.00000 -0.00056 -0.00056 2.07182 R10 2.07024 0.00039 0.00000 -0.00009 -0.00009 2.07015 R11 2.06485 0.00001 0.00000 0.00007 0.00007 2.06493 R12 2.06475 0.00038 0.00000 0.00021 0.00021 2.06496 R13 2.06688 -0.00026 0.00000 -0.00020 -0.00020 2.06667 R14 2.06584 -0.00008 0.00000 -0.00013 -0.00013 2.06571 R15 2.06893 -0.00009 0.00000 0.00009 0.00009 2.06902 R16 2.06568 0.00022 0.00000 0.00015 0.00015 2.06583 A1 1.93922 -0.00009 0.00000 0.00176 0.00176 1.94098 A2 1.95682 0.00067 0.00000 -0.00082 -0.00082 1.95600 A3 1.92995 -0.00064 0.00000 -0.00120 -0.00120 1.92875 A4 1.87569 -0.00017 0.00000 0.00064 0.00064 1.87633 A5 1.87847 0.00029 0.00000 -0.00006 -0.00006 1.87841 A6 1.88055 -0.00006 0.00000 -0.00031 -0.00031 1.88024 A7 1.96436 -0.00239 0.00000 -0.01225 -0.01245 1.95191 A8 1.89386 0.00469 0.00000 0.02898 0.02905 1.92291 A9 1.90996 -0.00184 0.00000 -0.01987 -0.01995 1.89002 A10 1.93417 -0.00123 0.00000 0.00089 0.00093 1.93510 A11 1.87831 0.00143 0.00000 0.00244 0.00224 1.88054 A12 1.88138 -0.00070 0.00000 -0.00062 -0.00047 1.88090 A13 2.00041 -0.00070 0.00000 -0.00319 -0.00333 1.99708 A14 1.90012 0.00153 0.00000 0.00290 0.00269 1.90281 A15 1.89557 -0.00105 0.00000 0.00214 0.00203 1.89760 A16 1.94596 -0.00248 0.00000 -0.02419 -0.02418 1.92178 A17 1.86471 0.00295 0.00000 0.02373 0.02377 1.88849 A18 1.85021 -0.00019 0.00000 -0.00015 0.00001 1.85022 A19 1.93854 0.00008 0.00000 0.00126 0.00126 1.93980 A20 1.95606 0.00059 0.00000 0.00007 0.00007 1.95613 A21 1.93645 -0.00077 0.00000 -0.00189 -0.00189 1.93457 A22 1.87319 -0.00018 0.00000 0.00052 0.00052 1.87371 A23 1.87781 0.00026 0.00000 0.00049 0.00049 1.87830 A24 1.87834 0.00004 0.00000 -0.00042 -0.00042 1.87792 A25 1.94355 -0.00018 0.00000 -0.00031 -0.00031 1.94323 A26 1.93456 -0.00021 0.00000 0.00049 0.00049 1.93506 A27 1.94411 0.00064 0.00000 0.00007 0.00007 1.94418 A28 1.87723 0.00011 0.00000 0.00008 0.00008 1.87731 A29 1.88244 -0.00019 0.00000 0.00015 0.00015 1.88259 A30 1.87905 -0.00019 0.00000 -0.00048 -0.00048 1.87856 D1 -3.11714 0.00033 0.00000 0.02293 0.02282 -3.09432 D2 1.01903 0.00016 0.00000 0.00934 0.00930 1.02832 D3 -1.02961 -0.00065 0.00000 0.00466 0.00481 -1.02481 D4 -1.01784 0.00051 0.00000 0.02441 0.02431 -0.99353 D5 3.11832 0.00033 0.00000 0.01082 0.01078 3.12910 D6 1.06968 -0.00047 0.00000 0.00615 0.00629 1.07597 D7 1.08122 0.00044 0.00000 0.02264 0.02254 1.10377 D8 -1.06580 0.00027 0.00000 0.00906 0.00902 -1.05678 D9 -3.11444 -0.00054 0.00000 0.00438 0.00453 -3.10991 D10 1.32645 -0.00424 0.00000 0.00000 -0.00000 1.32645 D11 -0.86618 -0.00165 0.00000 0.03223 0.03226 -0.83392 D12 -2.87329 -0.00168 0.00000 0.02973 0.02972 -2.84356 D13 -2.83245 -0.00075 0.00000 0.02944 0.02939 -2.80306 D14 1.25811 0.00183 0.00000 0.06167 0.06165 1.31976 D15 -0.74900 0.00180 0.00000 0.05917 0.05911 -0.68988 D16 -0.77936 -0.00144 0.00000 0.03064 0.03068 -0.74868 D17 -2.97198 0.00115 0.00000 0.06288 0.06294 -2.90904 D18 1.30410 0.00112 0.00000 0.06037 0.06040 1.36450 D19 -0.98571 -0.00013 0.00000 0.00994 0.00995 -0.97576 D20 1.10344 -0.00024 0.00000 0.01016 0.01017 1.11362 D21 -3.08792 -0.00021 0.00000 0.00992 0.00994 -3.07799 D22 3.13233 0.00047 0.00000 0.00490 0.00482 3.13716 D23 -1.06170 0.00036 0.00000 0.00512 0.00504 -1.05665 D24 1.03012 0.00040 0.00000 0.00488 0.00481 1.03493 D25 1.08111 -0.00015 0.00000 0.00182 0.00188 1.08300 D26 -3.11291 -0.00026 0.00000 0.00204 0.00210 -3.11081 D27 -1.02110 -0.00022 0.00000 0.00181 0.00187 -1.01923 D28 3.10168 0.00021 0.00000 0.02623 0.02620 3.12788 D29 -1.08639 0.00043 0.00000 0.02782 0.02778 -1.05860 D30 1.01385 0.00034 0.00000 0.02603 0.02599 1.03985 D31 -1.01300 -0.00031 0.00000 0.00775 0.00786 -1.00514 D32 1.08211 -0.00009 0.00000 0.00934 0.00945 1.09156 D33 -3.10083 -0.00018 0.00000 0.00755 0.00766 -3.09317 D34 1.00106 -0.00012 0.00000 0.00870 0.00862 1.00968 D35 3.09617 0.00010 0.00000 0.01029 0.01021 3.10638 D36 -1.08677 0.00001 0.00000 0.00850 0.00842 -1.07835 Item Value Threshold Converged? Maximum Force 0.002806 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.090161 0.001800 NO RMS Displacement 0.026569 0.001200 NO Predicted change in Energy=-2.985783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172000 -0.532042 -0.146332 2 6 0 0.112746 -0.145269 1.310823 3 6 0 1.569305 -0.447515 1.709582 4 6 0 2.594786 0.548654 1.163115 5 1 0 3.605781 0.292165 1.488880 6 1 0 2.600932 0.574110 0.070699 7 1 0 2.380108 1.561208 1.516229 8 1 0 -1.193736 -0.269599 -0.432727 9 1 0 0.503555 -0.031217 -0.843428 10 1 0 -0.055374 -1.611473 -0.286446 11 1 0 1.823866 -1.464589 1.389011 12 1 0 1.641747 -0.448224 2.802660 13 6 0 -0.869453 -0.857423 2.248616 14 1 0 -1.906131 -0.644398 1.975033 15 1 0 -0.732721 -1.942868 2.205336 16 1 0 -0.725984 -0.546710 3.286853 17 1 0 -0.045994 0.935572 1.417653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534267 0.000000 3 C 2.546312 1.540106 0.000000 4 C 3.246176 2.581447 1.530552 0.000000 5 H 4.198198 3.524819 2.177860 1.092713 0.000000 6 H 2.993297 2.871670 2.189500 1.092730 1.760810 7 H 3.695816 2.845204 2.174800 1.093637 1.764510 8 H 1.093089 2.182274 3.500791 4.191557 5.200339 9 H 1.092311 2.192382 2.797675 2.955624 3.894618 10 H 1.094717 2.174693 2.824625 3.713586 4.492180 11 H 2.685219 2.162094 1.096361 2.167601 2.504272 12 H 3.463128 2.157592 1.095476 2.142465 2.476211 13 C 2.515570 1.533406 2.531031 3.893111 4.682571 14 H 2.742266 2.183155 3.491114 4.726609 5.612011 15 H 2.799140 2.178608 2.789476 4.285582 4.932675 16 H 3.477625 2.183877 2.786750 4.091161 4.764516 17 H 2.148445 1.097647 2.146472 2.681085 3.708708 6 7 8 9 10 6 H 0.000000 7 H 1.764279 0.000000 8 H 3.919795 4.463479 0.000000 9 H 2.366652 3.409582 1.762469 0.000000 10 H 3.458365 4.387153 1.765755 1.766307 0.000000 11 H 2.549132 3.079129 3.721915 2.963370 2.521958 12 H 3.070637 2.497578 4.305763 3.842308 3.711596 13 C 4.340067 4.116529 2.764109 3.482600 2.767284 14 H 5.042308 4.842214 2.538757 3.758497 3.078120 15 H 4.690960 4.737417 3.157807 3.804965 2.603383 16 H 4.761119 4.150450 3.759104 4.340130 3.788391 17 H 2.991849 2.507410 2.488706 2.519757 3.064553 11 12 13 14 15 11 H 0.000000 12 H 1.750591 0.000000 13 C 2.891632 2.603946 0.000000 14 H 3.863807 3.648409 1.093128 0.000000 15 H 2.726037 2.868598 1.094879 1.765206 0.000000 16 H 3.308480 2.418738 1.093189 1.767247 1.766064 17 H 3.042691 2.584880 2.140891 2.503415 3.062264 16 17 16 H 0.000000 17 H 2.480616 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2119222 3.2974828 2.5483143 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7963576812 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001083 -0.007237 0.000265 Rot= 0.999999 0.000940 0.000318 -0.000281 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833140353 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358590 0.001362392 -0.000216901 2 6 -0.000548331 -0.002412480 -0.000000256 3 6 -0.000012824 0.001966510 0.001753081 4 6 0.000169535 -0.000886678 -0.001263497 5 1 -0.000001557 0.000001503 -0.000041255 6 1 -0.000023031 -0.000013610 -0.000096884 7 1 0.000038109 -0.000037040 -0.000014910 8 1 0.000021326 0.000073225 0.000012586 9 1 0.000066386 0.000051859 -0.000053136 10 1 0.000014492 0.000060133 0.000040557 11 1 0.000100282 0.000061372 -0.000045388 12 1 -0.000182439 -0.000154001 0.000040860 13 6 0.000021393 -0.000031989 0.000127956 14 1 -0.000080117 -0.000018264 0.000004973 15 1 0.000014641 0.000028977 -0.000045471 16 1 -0.000005161 0.000020114 -0.000057460 17 1 0.000048705 -0.000072025 -0.000144855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412480 RMS 0.000588705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482534 RMS 0.000289418 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 20 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.05D-04 DEPred=-2.99D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.0735D+00 4.8550D-01 Trust test= 1.02D+00 RLast= 1.62D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00242 0.00306 0.01495 0.03656 Eigenvalues --- 0.04237 0.04556 0.04856 0.05238 0.05324 Eigenvalues --- 0.05379 0.05415 0.05514 0.05539 0.07909 Eigenvalues --- 0.11414 0.12268 0.12418 0.14127 0.14775 Eigenvalues --- 0.15343 0.15736 0.16036 0.16331 0.16694 Eigenvalues --- 0.17568 0.18757 0.22453 0.27461 0.27835 Eigenvalues --- 0.29933 0.30838 0.34237 0.34439 0.34465 Eigenvalues --- 0.34710 0.34776 0.34787 0.34954 0.35102 Eigenvalues --- 0.35172 0.35411 0.35568 0.356431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.85722067D-06 EMin= 2.17884957D-03 Quartic linear search produced a step of 0.05463. Iteration 1 RMS(Cart)= 0.00346187 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89934 -0.00027 0.00006 -0.00095 -0.00090 2.89845 R2 2.06564 -0.00001 0.00000 -0.00001 -0.00001 2.06563 R3 2.06417 0.00010 0.00001 0.00022 0.00023 2.06440 R4 2.06872 -0.00006 -0.00001 -0.00015 -0.00016 2.06856 R5 2.91038 -0.00002 0.00008 0.00011 0.00019 2.91057 R6 2.89772 0.00005 0.00001 -0.00003 -0.00002 2.89770 R7 2.07425 -0.00009 -0.00001 -0.00017 -0.00019 2.07407 R8 2.89232 0.00002 0.00001 -0.00009 -0.00009 2.89224 R9 2.07182 -0.00002 -0.00003 0.00008 0.00005 2.07187 R10 2.07015 0.00003 -0.00001 -0.00002 -0.00003 2.07012 R11 2.06493 -0.00001 0.00000 -0.00003 -0.00003 2.06490 R12 2.06496 0.00010 0.00001 0.00029 0.00030 2.06526 R13 2.06667 -0.00005 -0.00001 -0.00012 -0.00013 2.06654 R14 2.06571 0.00007 -0.00001 0.00022 0.00021 2.06592 R15 2.06902 -0.00003 0.00001 -0.00006 -0.00006 2.06896 R16 2.06583 -0.00005 0.00001 -0.00018 -0.00018 2.06565 A1 1.94098 -0.00004 0.00010 -0.00044 -0.00035 1.94064 A2 1.95600 -0.00001 -0.00004 -0.00030 -0.00035 1.95565 A3 1.92875 -0.00003 -0.00007 0.00025 0.00019 1.92893 A4 1.87633 0.00001 0.00003 -0.00017 -0.00013 1.87620 A5 1.87841 0.00006 -0.00000 0.00055 0.00055 1.87896 A6 1.88024 0.00002 -0.00002 0.00015 0.00013 1.88037 A7 1.95191 -0.00015 -0.00068 0.00101 0.00032 1.95223 A8 1.92291 0.00064 0.00159 -0.00106 0.00053 1.92345 A9 1.89002 -0.00052 -0.00109 -0.00043 -0.00152 1.88849 A10 1.93510 -0.00003 0.00005 0.00024 0.00030 1.93539 A11 1.88054 -0.00000 0.00012 -0.00056 -0.00045 1.88010 A12 1.88090 0.00005 -0.00003 0.00078 0.00076 1.88167 A13 1.99708 -0.00002 -0.00018 0.00008 -0.00011 1.99697 A14 1.90281 0.00011 0.00015 -0.00018 -0.00005 1.90276 A15 1.89760 -0.00014 0.00011 -0.00062 -0.00052 1.89709 A16 1.92178 -0.00068 -0.00132 -0.00059 -0.00191 1.91987 A17 1.88849 0.00077 0.00130 0.00162 0.00292 1.89140 A18 1.85022 -0.00002 0.00000 -0.00033 -0.00032 1.84990 A19 1.93980 0.00003 0.00007 0.00022 0.00029 1.94009 A20 1.95613 -0.00006 0.00000 -0.00082 -0.00082 1.95531 A21 1.93457 0.00004 -0.00010 0.00096 0.00086 1.93543 A22 1.87371 -0.00000 0.00003 -0.00028 -0.00025 1.87346 A23 1.87830 -0.00002 0.00003 -0.00006 -0.00003 1.87827 A24 1.87792 0.00001 -0.00002 -0.00004 -0.00006 1.87786 A25 1.94323 0.00007 -0.00002 0.00059 0.00057 1.94380 A26 1.93506 -0.00007 0.00003 -0.00066 -0.00063 1.93443 A27 1.94418 -0.00003 0.00000 -0.00022 -0.00022 1.94396 A28 1.87731 -0.00001 0.00000 -0.00007 -0.00007 1.87724 A29 1.88259 -0.00001 0.00001 -0.00000 0.00001 1.88260 A30 1.87856 0.00005 -0.00003 0.00038 0.00035 1.87891 D1 -3.09432 0.00028 0.00125 0.00568 0.00692 -3.08739 D2 1.02832 -0.00004 0.00051 0.00542 0.00592 1.03425 D3 -1.02481 -0.00015 0.00026 0.00532 0.00559 -1.01921 D4 -0.99353 0.00025 0.00133 0.00495 0.00627 -0.98726 D5 3.12910 -0.00006 0.00059 0.00469 0.00527 3.13438 D6 1.07597 -0.00017 0.00034 0.00459 0.00494 1.08092 D7 1.10377 0.00025 0.00123 0.00511 0.00634 1.11010 D8 -1.05678 -0.00007 0.00049 0.00485 0.00534 -1.05144 D9 -3.10991 -0.00018 0.00025 0.00475 0.00501 -3.10490 D10 1.32645 -0.00148 -0.00000 0.00000 0.00000 1.32645 D11 -0.83392 -0.00066 0.00176 0.00086 0.00262 -0.83129 D12 -2.84356 -0.00061 0.00162 0.00168 0.00330 -2.84026 D13 -2.80306 -0.00079 0.00161 -0.00046 0.00114 -2.80192 D14 1.31976 0.00003 0.00337 0.00039 0.00376 1.32352 D15 -0.68988 0.00008 0.00323 0.00121 0.00444 -0.68544 D16 -0.74868 -0.00075 0.00168 0.00028 0.00196 -0.74672 D17 -2.90904 0.00007 0.00344 0.00114 0.00458 -2.90446 D18 1.36450 0.00012 0.00330 0.00196 0.00526 1.36976 D19 -0.97576 0.00017 0.00054 0.00224 0.00278 -0.97298 D20 1.11362 0.00016 0.00056 0.00210 0.00265 1.11627 D21 -3.07799 0.00016 0.00054 0.00199 0.00253 -3.07546 D22 3.13716 -0.00007 0.00026 0.00152 0.00178 3.13894 D23 -1.05665 -0.00007 0.00028 0.00138 0.00165 -1.05500 D24 1.03493 -0.00008 0.00026 0.00127 0.00153 1.03646 D25 1.08300 -0.00007 0.00010 0.00159 0.00170 1.08469 D26 -3.11081 -0.00008 0.00011 0.00145 0.00157 -3.10924 D27 -1.01923 -0.00008 0.00010 0.00134 0.00145 -1.01778 D28 3.12788 0.00028 0.00143 0.00543 0.00686 3.13474 D29 -1.05860 0.00026 0.00152 0.00467 0.00618 -1.05242 D30 1.03985 0.00026 0.00142 0.00472 0.00614 1.04599 D31 -1.00514 -0.00012 0.00043 0.00479 0.00523 -0.99991 D32 1.09156 -0.00014 0.00052 0.00403 0.00455 1.09611 D33 -3.09317 -0.00014 0.00042 0.00408 0.00451 -3.08866 D34 1.00968 -0.00008 0.00047 0.00499 0.00546 1.01514 D35 3.10638 -0.00011 0.00056 0.00422 0.00478 3.11116 D36 -1.07835 -0.00011 0.00046 0.00428 0.00474 -1.07361 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.009946 0.001800 NO RMS Displacement 0.003463 0.001200 NO Predicted change in Energy=-2.216437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171567 -0.533016 -0.146096 2 6 0 0.112713 -0.146075 1.310606 3 6 0 1.569458 -0.447131 1.709972 4 6 0 2.594197 0.549824 1.163676 5 1 0 3.606231 0.290566 1.483928 6 1 0 2.595669 0.579008 0.071178 7 1 0 2.382915 1.561510 1.521080 8 1 0 -1.191278 -0.264823 -0.434358 9 1 0 0.508013 -0.036381 -0.842469 10 1 0 -0.060513 -1.613122 -0.284870 11 1 0 1.825757 -1.463112 1.387231 12 1 0 1.640243 -0.450855 2.803139 13 6 0 -0.869610 -0.857385 2.248893 14 1 0 -1.906557 -0.646802 1.974000 15 1 0 -0.730888 -1.942630 2.207791 16 1 0 -0.727500 -0.544085 3.286441 17 1 0 -0.045850 0.934890 1.415413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533793 0.000000 3 C 2.546279 1.540206 0.000000 4 C 3.246151 2.581400 1.530506 0.000000 5 H 4.196073 3.524963 2.178012 1.092698 0.000000 6 H 2.990218 2.868275 2.188999 1.092889 1.760766 7 H 3.700256 2.848502 2.175324 1.093566 1.764420 8 H 1.093084 2.181603 3.500436 4.188936 5.196573 9 H 1.092434 2.191809 2.794698 2.953035 3.888183 10 H 1.094632 2.174346 2.827673 3.718078 4.494183 11 H 2.684301 2.162170 1.096388 2.166192 2.500965 12 H 3.462282 2.157289 1.095462 2.144580 2.480953 13 C 2.515641 1.533395 2.531363 3.893056 4.683601 14 H 2.741887 2.183637 3.491742 4.727084 5.613347 15 H 2.800113 2.178121 2.788536 4.284704 4.931708 16 H 3.477283 2.183642 2.787593 4.091019 4.767276 17 H 2.146827 1.097548 2.146152 2.679830 3.709115 6 7 8 9 10 6 H 0.000000 7 H 1.764310 0.000000 8 H 3.912619 4.464761 0.000000 9 H 2.360457 3.413924 1.762479 0.000000 10 H 3.462297 4.394324 1.766037 1.766423 0.000000 11 H 2.548532 3.078422 3.722443 2.956953 2.525161 12 H 3.071981 2.498970 4.305056 3.839816 3.712039 13 C 4.337491 4.118214 2.766665 3.482587 2.765092 14 H 5.039185 4.845756 2.541205 3.759689 3.073134 15 H 4.689323 4.737757 3.163534 3.804306 2.602180 16 H 4.758436 4.150267 3.759977 4.339603 3.787081 17 H 2.985170 2.510521 2.484547 2.519556 3.063257 11 12 13 14 15 11 H 0.000000 12 H 1.750392 0.000000 13 C 2.893850 2.602272 0.000000 14 H 3.865337 3.647693 1.093238 0.000000 15 H 2.727579 2.863930 1.094847 1.765227 0.000000 16 H 3.312210 2.418364 1.093096 1.767266 1.766190 17 H 3.042058 2.586307 2.141382 2.505195 3.062231 16 17 16 H 0.000000 17 H 2.480476 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2123638 3.2975191 2.5484087 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8030585865 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000083 -0.000701 0.000061 Rot= 1.000000 0.000081 0.000053 -0.000113 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.833142515 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376764 0.001336064 -0.000396665 2 6 -0.000477241 -0.002187358 0.000053754 3 6 -0.000093608 0.001685444 0.001563177 4 6 0.000170311 -0.000832738 -0.001221627 5 1 -0.000002214 -0.000001832 -0.000003923 6 1 -0.000011547 -0.000014114 0.000007365 7 1 -0.000005706 -0.000004209 0.000000660 8 1 0.000007807 0.000005815 -0.000013899 9 1 0.000001752 0.000006157 -0.000028819 10 1 0.000010743 0.000009392 -0.000005030 11 1 0.000003176 -0.000000535 0.000004737 12 1 0.000011994 0.000001241 0.000007250 13 6 0.000015148 -0.000005824 0.000032365 14 1 0.000001494 -0.000001659 -0.000002991 15 1 -0.000005040 0.000003608 -0.000008417 16 1 -0.000005841 0.000004660 0.000002679 17 1 0.000002009 -0.000004110 0.000009386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187358 RMS 0.000535249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317702 RMS 0.000252517 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 20 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.16D-06 DEPred=-2.22D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.0735D+00 8.0982D-02 Trust test= 9.75D-01 RLast= 2.70D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00219 0.00245 0.00307 0.01491 0.03656 Eigenvalues --- 0.04239 0.04570 0.04855 0.05223 0.05314 Eigenvalues --- 0.05382 0.05414 0.05510 0.05540 0.07961 Eigenvalues --- 0.11445 0.12272 0.12416 0.14132 0.14753 Eigenvalues --- 0.15364 0.15643 0.16054 0.16338 0.16692 Eigenvalues --- 0.17568 0.18769 0.22437 0.27485 0.27874 Eigenvalues --- 0.29997 0.30838 0.34228 0.34421 0.34467 Eigenvalues --- 0.34673 0.34780 0.34825 0.34915 0.35102 Eigenvalues --- 0.35172 0.35380 0.35561 0.356301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.84487558D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95611 0.04389 Iteration 1 RMS(Cart)= 0.00023052 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89845 0.00001 0.00004 -0.00005 -0.00001 2.89843 R2 2.06563 -0.00000 0.00000 -0.00001 -0.00001 2.06562 R3 2.06440 0.00002 -0.00001 0.00008 0.00007 2.06447 R4 2.06856 -0.00001 0.00001 -0.00003 -0.00002 2.06854 R5 2.91057 -0.00000 -0.00001 0.00001 0.00000 2.91057 R6 2.89770 0.00001 0.00000 0.00004 0.00004 2.89774 R7 2.07407 -0.00000 0.00001 -0.00002 -0.00001 2.07405 R8 2.89224 -0.00002 0.00000 -0.00007 -0.00006 2.89217 R9 2.07187 -0.00000 -0.00000 -0.00000 -0.00000 2.07187 R10 2.07012 0.00001 0.00000 0.00002 0.00002 2.07015 R11 2.06490 -0.00000 0.00000 -0.00001 -0.00001 2.06489 R12 2.06526 -0.00001 -0.00001 -0.00001 -0.00002 2.06524 R13 2.06654 -0.00000 0.00001 -0.00002 -0.00001 2.06653 R14 2.06592 -0.00000 -0.00001 0.00001 0.00000 2.06592 R15 2.06896 -0.00000 0.00000 -0.00001 -0.00001 2.06895 R16 2.06565 0.00000 0.00001 -0.00001 0.00000 2.06565 A1 1.94064 0.00001 0.00002 0.00010 0.00011 1.94075 A2 1.95565 0.00002 0.00002 0.00008 0.00009 1.95574 A3 1.92893 -0.00000 -0.00001 0.00002 0.00001 1.92895 A4 1.87620 -0.00002 0.00001 -0.00018 -0.00018 1.87602 A5 1.87896 -0.00000 -0.00002 0.00008 0.00006 1.87902 A6 1.88037 -0.00001 -0.00001 -0.00010 -0.00011 1.88026 A7 1.95223 -0.00016 -0.00001 0.00003 0.00001 1.95224 A8 1.92345 0.00060 -0.00002 0.00011 0.00008 1.92353 A9 1.88849 -0.00044 0.00007 0.00001 0.00008 1.88857 A10 1.93539 -0.00003 -0.00001 -0.00008 -0.00009 1.93530 A11 1.88010 0.00001 0.00002 -0.00004 -0.00002 1.88008 A12 1.88167 0.00000 -0.00003 -0.00003 -0.00006 1.88160 A13 1.99697 -0.00001 0.00000 -0.00009 -0.00008 1.99688 A14 1.90276 0.00003 0.00000 0.00005 0.00006 1.90282 A15 1.89709 -0.00000 0.00002 0.00006 0.00008 1.89717 A16 1.91987 -0.00053 0.00008 -0.00005 0.00003 1.91990 A17 1.89140 0.00054 -0.00013 0.00007 -0.00006 1.89134 A18 1.84990 -0.00001 0.00001 -0.00004 -0.00002 1.84988 A19 1.94009 0.00001 -0.00001 0.00007 0.00006 1.94014 A20 1.95531 -0.00003 0.00004 -0.00022 -0.00019 1.95512 A21 1.93543 -0.00000 -0.00004 0.00001 -0.00003 1.93540 A22 1.87346 0.00001 0.00001 0.00001 0.00002 1.87349 A23 1.87827 0.00000 0.00000 0.00008 0.00008 1.87835 A24 1.87786 0.00001 0.00000 0.00006 0.00007 1.87793 A25 1.94380 -0.00001 -0.00003 -0.00004 -0.00007 1.94374 A26 1.93443 -0.00000 0.00003 -0.00003 -0.00000 1.93442 A27 1.94396 0.00001 0.00001 0.00004 0.00005 1.94401 A28 1.87724 -0.00000 0.00000 -0.00007 -0.00006 1.87718 A29 1.88260 -0.00000 -0.00000 -0.00001 -0.00001 1.88259 A30 1.87891 0.00000 -0.00002 0.00011 0.00010 1.87901 D1 -3.08739 0.00022 -0.00030 -0.00022 -0.00052 -3.08792 D2 1.03425 -0.00006 -0.00026 -0.00022 -0.00048 1.03377 D3 -1.01921 -0.00015 -0.00025 -0.00025 -0.00049 -1.01971 D4 -0.98726 0.00021 -0.00028 -0.00033 -0.00061 -0.98787 D5 3.13438 -0.00007 -0.00023 -0.00033 -0.00056 3.13382 D6 1.08092 -0.00015 -0.00022 -0.00036 -0.00058 1.08034 D7 1.11010 0.00021 -0.00028 -0.00040 -0.00068 1.10942 D8 -1.05144 -0.00007 -0.00023 -0.00039 -0.00063 -1.05207 D9 -3.10490 -0.00016 -0.00022 -0.00042 -0.00064 -3.10555 D10 1.32645 -0.00132 -0.00000 0.00000 0.00000 1.32645 D11 -0.83129 -0.00064 -0.00012 0.00009 -0.00002 -0.83132 D12 -2.84026 -0.00064 -0.00014 0.00008 -0.00007 -2.84033 D13 -2.80192 -0.00068 -0.00005 0.00010 0.00005 -2.80187 D14 1.32352 0.00000 -0.00017 0.00019 0.00003 1.32355 D15 -0.68544 0.00000 -0.00019 0.00018 -0.00002 -0.68546 D16 -0.74672 -0.00069 -0.00009 -0.00000 -0.00009 -0.74681 D17 -2.90446 -0.00001 -0.00020 0.00009 -0.00011 -2.90457 D18 1.36976 -0.00001 -0.00023 0.00007 -0.00016 1.36960 D19 -0.97298 0.00013 -0.00012 0.00022 0.00010 -0.97288 D20 1.11627 0.00013 -0.00012 0.00009 -0.00002 1.11624 D21 -3.07546 0.00013 -0.00011 0.00024 0.00013 -3.07533 D22 3.13894 -0.00007 -0.00008 0.00017 0.00009 3.13903 D23 -1.05500 -0.00007 -0.00007 0.00004 -0.00004 -1.05504 D24 1.03646 -0.00007 -0.00007 0.00018 0.00011 1.03657 D25 1.08469 -0.00006 -0.00007 0.00028 0.00020 1.08490 D26 -3.10924 -0.00007 -0.00007 0.00015 0.00008 -3.10917 D27 -1.01778 -0.00006 -0.00006 0.00029 0.00023 -1.01756 D28 3.13474 0.00026 -0.00030 0.00031 0.00001 3.13475 D29 -1.05242 0.00026 -0.00027 0.00022 -0.00005 -1.05247 D30 1.04599 0.00025 -0.00027 0.00016 -0.00011 1.04588 D31 -0.99991 -0.00013 -0.00023 0.00028 0.00005 -0.99986 D32 1.09611 -0.00013 -0.00020 0.00019 -0.00001 1.09610 D33 -3.08866 -0.00013 -0.00020 0.00012 -0.00008 -3.08874 D34 1.01514 -0.00012 -0.00024 0.00024 0.00000 1.01514 D35 3.11116 -0.00013 -0.00021 0.00015 -0.00006 3.11110 D36 -1.07361 -0.00013 -0.00021 0.00009 -0.00012 -1.07373 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.003230D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5402 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5334 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.1903 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0505 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.5198 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4982 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6565 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7373 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8545 -DE/DX = -0.0002 ! ! A8 A(1,2,13) 110.2053 -DE/DX = 0.0006 ! ! A9 A(1,2,17) 108.2028 -DE/DX = -0.0004 ! ! A10 A(3,2,13) 110.8898 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.7216 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.8116 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4177 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.0202 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.695 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.0006 -DE/DX = -0.0005 ! ! A17 A(4,3,12) 108.3693 -DE/DX = 0.0005 ! ! A18 A(11,3,12) 105.9915 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1587 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0309 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8917 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3415 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.617 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5936 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3718 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8345 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3809 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5582 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8649 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6538 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.8946 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) 59.2579 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -58.3967 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -56.5659 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 179.5867 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 61.9321 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 63.6041 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -60.2433 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -177.8979 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 75.9998 -DE/DX = -0.0013 ! ! D11 D(1,2,3,11) -47.6297 -DE/DX = -0.0006 ! ! D12 D(1,2,3,12) -162.7351 -DE/DX = -0.0006 ! ! D13 D(13,2,3,4) -160.5381 -DE/DX = -0.0007 ! ! D14 D(13,2,3,11) 75.8324 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -39.273 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -42.7838 -DE/DX = -0.0007 ! ! D17 D(17,2,3,11) -166.4133 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 78.4813 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.7476 -DE/DX = 0.0001 ! ! D20 D(1,2,13,15) 63.9575 -DE/DX = 0.0001 ! ! D21 D(1,2,13,16) -176.2107 -DE/DX = 0.0001 ! ! D22 D(3,2,13,14) 179.8479 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -60.447 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 59.3848 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 62.1484 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -178.1464 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -58.3147 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) 179.6074 -DE/DX = 0.0003 ! ! D29 D(2,3,4,6) -60.2993 -DE/DX = 0.0003 ! ! D30 D(2,3,4,7) 59.9308 -DE/DX = 0.0003 ! ! D31 D(11,3,4,5) -57.2906 -DE/DX = -0.0001 ! ! D32 D(11,3,4,6) 62.8027 -DE/DX = -0.0001 ! ! D33 D(11,3,4,7) -176.9672 -DE/DX = -0.0001 ! ! D34 D(12,3,4,5) 58.1631 -DE/DX = -0.0001 ! ! D35 D(12,3,4,6) 178.2564 -DE/DX = -0.0001 ! ! D36 D(12,3,4,7) -61.5135 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01007960 RMS(Int)= 0.00629952 Iteration 2 RMS(Cart)= 0.00005828 RMS(Int)= 0.00629941 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00629941 Iteration 1 RMS(Cart)= 0.00671278 RMS(Int)= 0.00420523 Iteration 2 RMS(Cart)= 0.00447413 RMS(Int)= 0.00464846 Iteration 3 RMS(Cart)= 0.00298352 RMS(Int)= 0.00534758 Iteration 4 RMS(Cart)= 0.00199022 RMS(Int)= 0.00593369 Iteration 5 RMS(Cart)= 0.00132793 RMS(Int)= 0.00636319 Iteration 6 RMS(Cart)= 0.00088619 RMS(Int)= 0.00666352 Iteration 7 RMS(Cart)= 0.00059145 RMS(Int)= 0.00686925 Iteration 8 RMS(Cart)= 0.00039478 RMS(Int)= 0.00700870 Iteration 9 RMS(Cart)= 0.00026351 RMS(Int)= 0.00710268 Iteration 10 RMS(Cart)= 0.00017590 RMS(Int)= 0.00716579 Iteration 11 RMS(Cart)= 0.00011742 RMS(Int)= 0.00720809 Iteration 12 RMS(Cart)= 0.00007838 RMS(Int)= 0.00723640 Iteration 13 RMS(Cart)= 0.00005233 RMS(Int)= 0.00725532 Iteration 14 RMS(Cart)= 0.00003493 RMS(Int)= 0.00726797 Iteration 15 RMS(Cart)= 0.00002332 RMS(Int)= 0.00727643 Iteration 16 RMS(Cart)= 0.00001557 RMS(Int)= 0.00728207 Iteration 17 RMS(Cart)= 0.00001039 RMS(Int)= 0.00728584 Iteration 18 RMS(Cart)= 0.00000694 RMS(Int)= 0.00728836 Iteration 19 RMS(Cart)= 0.00000463 RMS(Int)= 0.00729004 Iteration 20 RMS(Cart)= 0.00000309 RMS(Int)= 0.00729116 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00729191 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00729241 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00729274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194984 -0.555493 -0.144071 2 6 0 0.123513 -0.138680 1.297292 3 6 0 1.578998 -0.454442 1.689873 4 6 0 2.604481 0.563929 1.186038 5 1 0 3.614078 0.300787 1.510777 6 1 0 2.618876 0.625489 0.094940 7 1 0 2.382972 1.563396 1.570696 8 1 0 -1.218365 -0.284963 -0.416752 9 1 0 0.473602 -0.080380 -0.865778 10 1 0 -0.095705 -1.639347 -0.260950 11 1 0 1.824010 -1.471227 1.360941 12 1 0 1.654621 -0.463892 2.782696 13 6 0 -0.862670 -0.845107 2.235258 14 1 0 -1.898421 -0.626419 1.962174 15 1 0 -0.731873 -1.931224 2.191377 16 1 0 -0.717010 -0.535242 3.273347 17 1 0 -0.024690 0.943197 1.407695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533852 0.000000 3 C 2.553542 1.540215 0.000000 4 C 3.295345 2.580938 1.530538 0.000000 5 H 4.240364 3.524592 2.178072 1.092696 0.000000 6 H 3.060989 2.873403 2.188929 1.092928 1.760810 7 H 3.751796 2.842000 2.175373 1.093600 1.764481 8 H 1.093092 2.181738 3.505971 4.231277 5.235549 9 H 1.092520 2.191993 2.809480 3.027496 3.956753 10 H 1.094649 2.174437 2.830961 3.773487 4.545946 11 H 2.679546 2.161348 1.096394 2.186684 2.523258 12 H 3.463437 2.157888 1.095477 2.123197 2.458045 13 C 2.488150 1.533420 2.532154 3.886821 4.677523 14 H 2.709797 2.183615 3.492301 4.721805 5.608130 15 H 2.763188 2.178139 2.787923 4.285762 4.932786 16 H 3.457119 2.183698 2.790263 4.073983 4.750149 17 H 2.164035 1.097547 2.145888 2.665618 3.696478 6 7 8 9 10 6 H 0.000000 7 H 1.764420 0.000000 8 H 3.976829 4.509546 0.000000 9 H 2.454268 3.504868 1.762450 0.000000 10 H 3.553180 4.444809 1.766068 1.766438 0.000000 11 H 2.575032 3.092794 3.717991 2.952344 2.518750 12 H 3.056235 2.471706 4.303781 3.853992 3.702582 13 C 4.343360 4.095939 2.733758 3.462204 2.729489 14 H 5.045772 4.824818 2.497671 3.731216 3.036132 15 H 4.707372 4.722274 3.122369 3.771604 2.550258 16 H 4.751600 4.112565 3.732402 4.330914 3.754508 17 H 2.968621 2.491597 2.502367 2.542575 3.075541 11 12 13 14 15 11 H 0.000000 12 H 1.750658 0.000000 13 C 2.893909 2.604183 0.000000 14 H 3.864153 3.650175 1.093243 0.000000 15 H 2.726492 2.863228 1.094844 1.765187 0.000000 16 H 3.315139 2.422904 1.093098 1.767264 1.766252 17 H 3.041270 2.586622 2.141284 2.506393 3.062117 16 17 16 H 0.000000 17 H 2.479061 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2666861 3.2677829 2.5451129 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7491428761 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.86D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004377 -0.002655 -0.006546 Rot= 1.000000 0.000665 0.000294 -0.000173 Ang= 0.09 deg. 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. SCF Done: E(RB3LYP) = -197.832515509 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002813510 0.004267292 -0.002076020 2 6 -0.003041310 -0.005814228 0.001060487 3 6 -0.000678713 0.003859247 0.004568002 4 6 0.000616541 -0.002519611 -0.004168582 5 1 0.000025442 -0.000020666 -0.000048769 6 1 0.000158559 0.000323223 -0.000340586 7 1 -0.000307418 -0.000398322 0.000126035 8 1 0.000142361 0.000086849 0.000069420 9 1 0.000176396 -0.000062253 -0.000597350 10 1 0.000126711 0.000262667 0.000362065 11 1 0.001627710 0.001202146 -0.000908297 12 1 -0.001601421 -0.001624950 0.000485821 13 6 0.000397141 0.000817421 0.002908258 14 1 0.000095438 0.000041556 -0.000012332 15 1 0.000088568 0.000105268 -0.000017666 16 1 -0.000259165 -0.000196519 0.000334198 17 1 -0.000380350 -0.000329120 -0.001744686 ------------------------------------------------------------------- Cartesian Forces: Max 0.005814228 RMS 0.001767292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004846765 RMS 0.001149308 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 21 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00219 0.00245 0.00307 0.01487 0.03683 Eigenvalues --- 0.04224 0.04511 0.04902 0.05224 0.05311 Eigenvalues --- 0.05382 0.05412 0.05513 0.05541 0.07953 Eigenvalues --- 0.11478 0.12289 0.12414 0.14126 0.14737 Eigenvalues --- 0.15367 0.15614 0.16054 0.16338 0.16694 Eigenvalues --- 0.17587 0.18701 0.22451 0.27495 0.27876 Eigenvalues --- 0.30002 0.30826 0.34227 0.34421 0.34468 Eigenvalues --- 0.34674 0.34780 0.34825 0.34916 0.35104 Eigenvalues --- 0.35171 0.35373 0.35566 0.356311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.99715057D-04 EMin= 2.18831785D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02646710 RMS(Int)= 0.00036664 Iteration 2 RMS(Cart)= 0.00042088 RMS(Int)= 0.00007539 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007539 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89856 0.00019 0.00000 -0.00012 -0.00012 2.89844 R2 2.06564 -0.00013 0.00000 -0.00001 -0.00001 2.06563 R3 2.06456 0.00048 0.00000 0.00096 0.00096 2.06552 R4 2.06859 -0.00029 0.00000 -0.00045 -0.00045 2.06813 R5 2.91058 -0.00039 0.00000 0.00184 0.00184 2.91242 R6 2.89774 0.00140 0.00000 0.00065 0.00065 2.89840 R7 2.07406 -0.00045 0.00000 -0.00059 -0.00059 2.07348 R8 2.89230 0.00005 0.00000 -0.00043 -0.00043 2.89186 R9 2.07188 -0.00048 0.00000 -0.00054 -0.00054 2.07134 R10 2.07015 0.00039 0.00000 0.00012 0.00012 2.07027 R11 2.06490 0.00001 0.00000 0.00001 0.00001 2.06491 R12 2.06533 0.00036 0.00000 0.00038 0.00038 2.06572 R13 2.06661 -0.00026 0.00000 -0.00044 -0.00044 2.06616 R14 2.06593 -0.00008 0.00000 0.00012 0.00012 2.06605 R15 2.06896 -0.00009 0.00000 -0.00006 -0.00006 2.06889 R16 2.06566 0.00023 0.00000 -0.00002 -0.00002 2.06563 A1 1.94074 -0.00011 0.00000 0.00208 0.00208 1.94282 A2 1.95574 0.00068 0.00000 -0.00034 -0.00034 1.95540 A3 1.92897 -0.00062 0.00000 -0.00082 -0.00082 1.92815 A4 1.87604 -0.00018 0.00000 -0.00102 -0.00102 1.87502 A5 1.87898 0.00029 0.00000 0.00098 0.00098 1.87996 A6 1.88027 -0.00006 0.00000 -0.00092 -0.00092 1.87935 A7 1.96062 -0.00234 0.00000 -0.01127 -0.01148 1.94915 A8 1.89238 0.00485 0.00000 0.02978 0.02985 1.92223 A9 1.91171 -0.00201 0.00000 -0.02061 -0.02069 1.89102 A10 1.93627 -0.00128 0.00000 0.00013 0.00015 1.93642 A11 1.87974 0.00143 0.00000 0.00196 0.00176 1.88149 A12 1.88151 -0.00069 0.00000 -0.00045 -0.00029 1.88122 A13 1.99637 -0.00054 0.00000 -0.00333 -0.00349 1.99288 A14 1.90163 0.00151 0.00000 0.00347 0.00324 1.90487 A15 1.89787 -0.00110 0.00000 0.00171 0.00159 1.89946 A16 1.94826 -0.00271 0.00000 -0.02560 -0.02558 1.92268 A17 1.86281 0.00308 0.00000 0.02585 0.02590 1.88870 A18 1.85028 -0.00018 0.00000 -0.00085 -0.00066 1.84962 A19 1.94013 0.00007 0.00000 0.00184 0.00184 1.94197 A20 1.95513 0.00059 0.00000 -0.00209 -0.00209 1.95304 A21 1.93542 -0.00077 0.00000 -0.00118 -0.00118 1.93424 A22 1.87348 -0.00019 0.00000 0.00036 0.00036 1.87384 A23 1.87832 0.00026 0.00000 0.00102 0.00102 1.87934 A24 1.87794 0.00004 0.00000 0.00016 0.00016 1.87810 A25 1.94374 -0.00017 0.00000 -0.00018 -0.00018 1.94356 A26 1.93442 -0.00022 0.00000 -0.00029 -0.00029 1.93414 A27 1.94401 0.00064 0.00000 0.00030 0.00030 1.94431 A28 1.87718 0.00012 0.00000 -0.00048 -0.00048 1.87670 A29 1.88259 -0.00019 0.00000 0.00004 0.00004 1.88262 A30 1.87901 -0.00019 0.00000 0.00061 0.00061 1.87962 D1 -3.09967 0.00037 0.00000 0.02021 0.02011 -3.07956 D2 1.03736 0.00013 0.00000 0.00651 0.00646 1.04383 D3 -1.01157 -0.00069 0.00000 0.00153 0.00168 -1.00989 D4 -0.99961 0.00054 0.00000 0.02013 0.02003 -0.97958 D5 3.13743 0.00029 0.00000 0.00643 0.00638 -3.13938 D6 1.08850 -0.00052 0.00000 0.00145 0.00160 1.09010 D7 1.09771 0.00049 0.00000 0.01817 0.01807 1.11578 D8 -1.04844 0.00024 0.00000 0.00447 0.00442 -1.04402 D9 -3.09737 -0.00057 0.00000 -0.00051 -0.00036 -3.09773 D10 1.39626 -0.00464 0.00000 0.00000 -0.00000 1.39626 D11 -0.79762 -0.00185 0.00000 0.03372 0.03376 -0.76387 D12 -2.80686 -0.00185 0.00000 0.03195 0.03194 -2.77492 D13 -2.76566 -0.00096 0.00000 0.03056 0.03051 -2.73515 D14 1.32364 0.00183 0.00000 0.06428 0.06427 1.38791 D15 -0.68559 0.00183 0.00000 0.06251 0.06245 -0.62314 D16 -0.71037 -0.00166 0.00000 0.03126 0.03129 -0.67908 D17 -2.90426 0.00113 0.00000 0.06498 0.06505 -2.83921 D18 1.36969 0.00113 0.00000 0.06321 0.06324 1.43293 D19 -0.97984 -0.00005 0.00000 0.01187 0.01188 -0.96796 D20 1.10929 -0.00016 0.00000 0.01095 0.01096 1.12025 D21 -3.08229 -0.00013 0.00000 0.01173 0.01175 -3.07054 D22 -3.14065 0.00042 0.00000 0.00559 0.00551 -3.13513 D23 -1.05152 0.00031 0.00000 0.00467 0.00460 -1.04692 D24 1.04009 0.00034 0.00000 0.00546 0.00538 1.04547 D25 1.08833 -0.00017 0.00000 0.00342 0.00348 1.09181 D26 -3.10573 -0.00029 0.00000 0.00250 0.00257 -3.10316 D27 -1.01412 -0.00025 0.00000 0.00329 0.00335 -1.01077 D28 3.12122 0.00027 0.00000 0.02596 0.02592 -3.13604 D29 -1.06601 0.00048 0.00000 0.02626 0.02622 -1.03978 D30 1.03238 0.00040 0.00000 0.02425 0.02421 1.05659 D31 -0.99271 -0.00034 0.00000 0.00706 0.00718 -0.98553 D32 1.10325 -0.00013 0.00000 0.00736 0.00748 1.11073 D33 -3.08156 -0.00020 0.00000 0.00534 0.00547 -3.07609 D34 1.02152 -0.00018 0.00000 0.00774 0.00765 1.02918 D35 3.11748 0.00004 0.00000 0.00804 0.00795 3.12544 D36 -1.06732 -0.00004 0.00000 0.00603 0.00594 -1.06138 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.094983 0.001800 NO RMS Displacement 0.026517 0.001200 NO Predicted change in Energy=-3.080173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181453 -0.560721 -0.151114 2 6 0 0.117932 -0.149714 1.295936 3 6 0 1.575620 -0.462429 1.686590 4 6 0 2.592482 0.567854 1.190252 5 1 0 3.608399 0.297384 1.488182 6 1 0 2.584671 0.656320 0.100734 7 1 0 2.377337 1.556811 1.603926 8 1 0 -1.196980 -0.279759 -0.441969 9 1 0 0.504230 -0.091100 -0.861044 10 1 0 -0.089565 -1.644992 -0.267923 11 1 0 1.839720 -1.460979 1.319708 12 1 0 1.645724 -0.514154 2.778661 13 6 0 -0.865337 -0.834363 2.253473 14 1 0 -1.901995 -0.622182 1.978454 15 1 0 -0.734806 -1.921185 2.233671 16 1 0 -0.716650 -0.500601 3.283682 17 1 0 -0.027898 0.934189 1.384337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533790 0.000000 3 C 2.544430 1.541187 0.000000 4 C 3.281411 2.578657 1.530308 0.000000 5 H 4.217417 3.524232 2.179190 1.092704 0.000000 6 H 3.032500 2.857097 2.187401 1.093132 1.761211 7 H 3.756529 2.848157 2.174146 1.093366 1.764954 8 H 1.093084 2.183167 3.500207 4.212199 5.210590 9 H 1.093025 2.192082 2.788584 3.000473 3.912243 10 H 1.094409 2.173606 2.826909 3.770456 4.531187 11 H 2.656863 2.164379 1.096109 2.167850 2.499690 12 H 3.453162 2.159963 1.095541 2.142460 2.485160 13 C 2.514879 1.533766 2.533370 3.879841 4.677695 14 H 2.738449 2.183841 3.493496 4.715695 5.608066 15 H 2.800761 2.178214 2.786635 4.284260 4.933683 16 H 3.476762 2.184212 2.794041 4.058867 4.750436 17 H 2.148475 1.097236 2.147829 2.652973 3.693096 6 7 8 9 10 6 H 0.000000 7 H 1.764498 0.000000 8 H 3.933403 4.509370 0.000000 9 H 2.410786 3.507166 1.762195 0.000000 10 H 3.547321 4.454319 1.766500 1.766059 0.000000 11 H 2.554174 3.078452 3.704097 2.900997 2.505308 12 H 3.069678 2.490814 4.302136 3.837895 3.683978 13 C 4.331163 4.081000 2.771819 3.482581 2.759779 14 H 5.028973 4.816738 2.544159 3.759616 3.062230 15 H 4.712948 4.709402 3.172844 3.802852 2.598190 16 H 4.729518 4.077656 3.762973 4.340160 3.783750 17 H 2.924101 2.494200 2.485120 2.525097 3.063648 11 12 13 14 15 11 H 0.000000 12 H 1.750044 0.000000 13 C 2.929488 2.585302 0.000000 14 H 3.890753 3.638450 1.093305 0.000000 15 H 2.770433 2.818452 1.094812 1.764901 0.000000 16 H 3.363710 2.415790 1.093086 1.767327 1.766610 17 H 3.037928 2.615884 2.141139 2.507490 3.061739 16 17 16 H 0.000000 17 H 2.478006 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1799435 3.2878445 2.5493216 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7260332145 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.00D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000911 -0.006975 0.000586 Rot= 0.999999 0.000924 0.000334 -0.000194 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832822623 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636577 0.001889031 -0.000826662 2 6 -0.000707702 -0.002985913 0.000356329 3 6 -0.000055653 0.002167388 0.002362085 4 6 0.000267423 -0.001123595 -0.001822539 5 1 0.000002259 0.000009490 0.000015256 6 1 0.000031271 0.000093225 -0.000042129 7 1 0.000037334 0.000039066 -0.000003995 8 1 -0.000049768 -0.000026246 0.000083410 9 1 0.000021258 -0.000038406 0.000180619 10 1 -0.000064790 -0.000057683 0.000007151 11 1 0.000030500 0.000051206 -0.000051087 12 1 -0.000091381 -0.000063659 -0.000055128 13 6 -0.000116710 0.000042745 -0.000163902 14 1 -0.000011538 0.000019343 0.000025896 15 1 0.000031117 -0.000011519 0.000047970 16 1 0.000048654 -0.000025108 -0.000018909 17 1 -0.000008851 0.000020635 -0.000094367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985913 RMS 0.000757764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001797452 RMS 0.000347935 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 21 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-04 DEPred=-3.08D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.0735D+00 4.9433D-01 Trust test= 9.97D-01 RLast= 1.65D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00245 0.00307 0.01479 0.03660 Eigenvalues --- 0.04238 0.04565 0.04851 0.05216 0.05316 Eigenvalues --- 0.05392 0.05413 0.05506 0.05540 0.07939 Eigenvalues --- 0.11391 0.12294 0.12419 0.14125 0.14771 Eigenvalues --- 0.15333 0.15691 0.16040 0.16335 0.16686 Eigenvalues --- 0.17633 0.18805 0.22438 0.27555 0.27953 Eigenvalues --- 0.29971 0.30837 0.34234 0.34423 0.34468 Eigenvalues --- 0.34680 0.34782 0.34820 0.34922 0.35103 Eigenvalues --- 0.35172 0.35402 0.35565 0.356351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.55498826D-06 EMin= 2.18834989D-03 Quartic linear search produced a step of 0.02810. Iteration 1 RMS(Cart)= 0.00271438 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89844 -0.00005 -0.00000 0.00001 0.00001 2.89845 R2 2.06563 0.00002 -0.00000 0.00003 0.00003 2.06566 R3 2.06552 -0.00012 0.00003 -0.00040 -0.00038 2.06514 R4 2.06813 0.00005 -0.00001 0.00016 0.00014 2.06828 R5 2.91242 0.00007 0.00005 0.00021 0.00026 2.91268 R6 2.89840 -0.00005 0.00002 -0.00037 -0.00035 2.89805 R7 2.07348 0.00001 -0.00002 0.00012 0.00011 2.07358 R8 2.89186 0.00016 -0.00001 0.00054 0.00053 2.89239 R9 2.07134 -0.00002 -0.00002 0.00001 -0.00000 2.07134 R10 2.07027 -0.00006 0.00000 -0.00021 -0.00021 2.07006 R11 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R12 2.06572 0.00005 0.00001 0.00010 0.00011 2.06583 R13 2.06616 0.00003 -0.00001 0.00013 0.00011 2.06628 R14 2.06605 0.00001 0.00000 -0.00001 -0.00000 2.06604 R15 2.06889 0.00001 -0.00000 0.00004 0.00004 2.06894 R16 2.06563 -0.00002 -0.00000 -0.00002 -0.00002 2.06561 A1 1.94282 -0.00008 0.00006 -0.00060 -0.00054 1.94228 A2 1.95540 -0.00015 -0.00001 -0.00090 -0.00091 1.95449 A3 1.92815 0.00004 -0.00002 0.00025 0.00023 1.92838 A4 1.87502 0.00014 -0.00003 0.00120 0.00117 1.87619 A5 1.87996 -0.00001 0.00003 -0.00034 -0.00032 1.87964 A6 1.87935 0.00007 -0.00003 0.00046 0.00044 1.87979 A7 1.94915 -0.00025 -0.00032 0.00026 -0.00007 1.94908 A8 1.92223 0.00075 0.00084 -0.00062 0.00022 1.92246 A9 1.89102 -0.00060 -0.00058 -0.00067 -0.00125 1.88977 A10 1.93642 0.00007 0.00000 0.00098 0.00098 1.93740 A11 1.88149 -0.00001 0.00005 -0.00027 -0.00023 1.88127 A12 1.88122 0.00001 -0.00001 0.00029 0.00029 1.88150 A13 1.99288 0.00007 -0.00010 0.00031 0.00021 1.99309 A14 1.90487 0.00003 0.00009 -0.00036 -0.00028 1.90459 A15 1.89946 -0.00009 0.00004 -0.00017 -0.00013 1.89933 A16 1.92268 -0.00079 -0.00072 -0.00048 -0.00120 1.92148 A17 1.88870 0.00079 0.00073 0.00063 0.00136 1.89006 A18 1.84962 0.00001 -0.00002 0.00007 0.00006 1.84968 A19 1.94197 -0.00003 0.00005 -0.00025 -0.00020 1.94177 A20 1.95304 0.00012 -0.00006 0.00072 0.00066 1.95371 A21 1.93424 0.00004 -0.00003 0.00042 0.00038 1.93462 A22 1.87384 -0.00003 0.00001 0.00004 0.00005 1.87389 A23 1.87934 -0.00003 0.00003 -0.00047 -0.00044 1.87890 A24 1.87810 -0.00008 0.00000 -0.00053 -0.00052 1.87758 A25 1.94356 0.00004 -0.00001 0.00042 0.00041 1.94397 A26 1.93414 0.00002 -0.00001 0.00007 0.00006 1.93420 A27 1.94431 -0.00006 0.00001 -0.00049 -0.00049 1.94383 A28 1.87670 0.00001 -0.00001 0.00045 0.00044 1.87714 A29 1.88262 0.00001 0.00000 0.00008 0.00008 1.88271 A30 1.87962 -0.00002 0.00002 -0.00052 -0.00050 1.87912 D1 -3.07956 0.00033 0.00057 0.00549 0.00605 -3.07351 D2 1.04383 -0.00013 0.00018 0.00449 0.00467 1.04850 D3 -1.00989 -0.00021 0.00005 0.00488 0.00494 -1.00495 D4 -0.97958 0.00035 0.00056 0.00598 0.00654 -0.97304 D5 -3.13938 -0.00010 0.00018 0.00498 0.00516 -3.13421 D6 1.09010 -0.00019 0.00004 0.00538 0.00543 1.09552 D7 1.11578 0.00036 0.00051 0.00614 0.00665 1.12243 D8 -1.04402 -0.00010 0.00012 0.00515 0.00527 -1.03875 D9 -3.09773 -0.00018 -0.00001 0.00554 0.00554 -3.09220 D10 1.39626 -0.00180 -0.00000 0.00000 0.00000 1.39626 D11 -0.76387 -0.00083 0.00095 0.00069 0.00164 -0.76223 D12 -2.77492 -0.00081 0.00090 0.00089 0.00179 -2.77313 D13 -2.73515 -0.00096 0.00086 0.00010 0.00095 -2.73420 D14 1.38791 0.00000 0.00181 0.00078 0.00259 1.39050 D15 -0.62314 0.00003 0.00175 0.00099 0.00274 -0.62040 D16 -0.67908 -0.00091 0.00088 0.00084 0.00172 -0.67736 D17 -2.83921 0.00005 0.00183 0.00153 0.00336 -2.83585 D18 1.43293 0.00008 0.00178 0.00173 0.00350 1.43643 D19 -0.96796 0.00016 0.00033 -0.00108 -0.00075 -0.96871 D20 1.12025 0.00021 0.00031 -0.00019 0.00011 1.12037 D21 -3.07054 0.00016 0.00033 -0.00113 -0.00080 -3.07135 D22 -3.13513 -0.00010 0.00015 -0.00166 -0.00151 -3.13664 D23 -1.04692 -0.00005 0.00013 -0.00077 -0.00065 -1.04757 D24 1.04547 -0.00010 0.00015 -0.00171 -0.00156 1.04390 D25 1.09181 -0.00013 0.00010 -0.00206 -0.00197 1.08985 D26 -3.10316 -0.00008 0.00007 -0.00117 -0.00110 -3.10426 D27 -1.01077 -0.00013 0.00009 -0.00211 -0.00202 -1.01279 D28 -3.13604 0.00033 0.00073 0.00280 0.00353 -3.13252 D29 -1.03978 0.00036 0.00074 0.00317 0.00391 -1.03587 D30 1.05659 0.00036 0.00068 0.00328 0.00396 1.06054 D31 -0.98553 -0.00020 0.00020 0.00218 0.00238 -0.98315 D32 1.11073 -0.00017 0.00021 0.00255 0.00277 1.11350 D33 -3.07609 -0.00017 0.00015 0.00266 0.00281 -3.07327 D34 1.02918 -0.00017 0.00022 0.00236 0.00257 1.03175 D35 3.12544 -0.00014 0.00022 0.00273 0.00295 3.12839 D36 -1.06138 -0.00014 0.00017 0.00284 0.00300 -1.05838 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.010131 0.001800 NO RMS Displacement 0.002715 0.001200 NO Predicted change in Energy=-1.487668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181155 -0.561906 -0.151084 2 6 0 0.117794 -0.150665 1.295993 3 6 0 1.575898 -0.462134 1.686640 4 6 0 2.592257 0.569095 1.190374 5 1 0 3.608654 0.297291 1.485425 6 1 0 2.582245 0.660982 0.101098 7 1 0 2.379064 1.557266 1.607085 8 1 0 -1.194943 -0.276177 -0.443420 9 1 0 0.508597 -0.096414 -0.859481 10 1 0 -0.094926 -1.646856 -0.266605 11 1 0 1.841132 -1.459784 1.318134 12 1 0 1.645554 -0.515628 2.778543 13 6 0 -0.865867 -0.834462 2.253439 14 1 0 -1.902505 -0.621594 1.978885 15 1 0 -0.735744 -1.921366 2.234215 16 1 0 -0.716360 -0.500659 3.283503 17 1 0 -0.028264 0.933393 1.382812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533792 0.000000 3 C 2.544488 1.541326 0.000000 4 C 3.281842 2.579182 1.530588 0.000000 5 H 4.216519 3.524579 2.179292 1.092702 0.000000 6 H 3.032397 2.856583 2.188165 1.093191 1.761291 7 H 3.759889 2.850816 2.174714 1.093426 1.764719 8 H 1.093099 2.182793 3.499899 4.210302 5.208056 9 H 1.092826 2.191287 2.784890 2.997741 3.906910 10 H 1.094485 2.173833 2.830262 3.775471 4.534956 11 H 2.656018 2.164296 1.096107 2.167224 2.497885 12 H 3.452785 2.159909 1.095430 2.143630 2.487319 13 C 2.514925 1.533581 2.534187 3.880554 4.678894 14 H 2.739229 2.183969 3.494298 4.716182 5.608986 15 H 2.800955 2.178111 2.787990 4.285743 4.935274 16 H 3.476577 2.183691 2.793905 4.058634 4.751375 17 H 2.147587 1.097293 2.147823 2.652711 3.693553 6 7 8 9 10 6 H 0.000000 7 H 1.764258 0.000000 8 H 3.929620 4.509945 0.000000 9 H 2.407567 3.509595 1.762802 0.000000 10 H 3.553669 4.460688 1.766369 1.766242 0.000000 11 H 2.555009 3.078222 3.704287 2.894207 2.508927 12 H 3.070914 2.491434 4.301953 3.834532 3.685359 13 C 4.331097 4.082611 2.773629 3.481973 2.757708 14 H 5.028326 4.818454 2.547061 3.761057 3.059531 15 H 4.714633 4.711285 3.176041 3.801288 2.596171 16 H 4.728415 4.077633 3.764225 4.339154 3.781960 17 H 2.920917 2.496947 2.481798 2.525193 3.063120 11 12 13 14 15 11 H 0.000000 12 H 1.749993 0.000000 13 C 2.931496 2.585464 0.000000 14 H 3.892810 3.638599 1.093303 0.000000 15 H 2.773546 2.818328 1.094834 1.765200 0.000000 16 H 3.365021 2.415336 1.093074 1.767369 1.766293 17 H 3.037453 2.617135 2.141234 2.507202 3.061873 16 17 16 H 0.000000 17 H 2.478429 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1808589 3.2865459 2.5487318 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7153760154 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.00D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000006 -0.000828 -0.000147 Rot= 1.000000 0.000084 0.000043 -0.000113 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.832824120 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552085 0.001736706 -0.000658415 2 6 -0.000647180 -0.002769337 0.000177551 3 6 -0.000099063 0.002060507 0.002099216 4 6 0.000192898 -0.001030722 -0.001635948 5 1 0.000005349 -0.000006436 0.000004485 6 1 -0.000004019 -0.000000211 -0.000000216 7 1 -0.000000137 0.000003924 0.000001669 8 1 -0.000008992 -0.000009393 0.000010973 9 1 -0.000001499 0.000000017 0.000024717 10 1 -0.000007544 -0.000009954 0.000003789 11 1 -0.000004804 0.000001529 -0.000005641 12 1 0.000016660 0.000011308 -0.000015311 13 6 -0.000000114 0.000015404 -0.000027895 14 1 0.000008415 0.000005056 -0.000000282 15 1 0.000001491 -0.000003644 0.000009215 16 1 0.000001401 -0.000005529 0.000010310 17 1 -0.000004945 0.000000776 0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769337 RMS 0.000690488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001705370 RMS 0.000326701 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 21 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.50D-06 DEPred=-1.49D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.0735D+00 6.3485D-02 Trust test= 1.01D+00 RLast= 2.12D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00217 0.00251 0.00308 0.01457 0.03658 Eigenvalues --- 0.04235 0.04577 0.04834 0.05161 0.05292 Eigenvalues --- 0.05389 0.05414 0.05508 0.05543 0.07986 Eigenvalues --- 0.11537 0.12292 0.12414 0.14068 0.14699 Eigenvalues --- 0.15129 0.15567 0.16072 0.16366 0.16692 Eigenvalues --- 0.17679 0.18703 0.22433 0.27840 0.28041 Eigenvalues --- 0.30275 0.30841 0.34223 0.34408 0.34469 Eigenvalues --- 0.34630 0.34757 0.34823 0.34884 0.35105 Eigenvalues --- 0.35182 0.35406 0.35527 0.356281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.97603337D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98381 0.01619 Iteration 1 RMS(Cart)= 0.00022430 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89845 0.00002 -0.00000 0.00007 0.00007 2.89852 R2 2.06566 0.00000 -0.00000 0.00001 0.00001 2.06567 R3 2.06514 -0.00002 0.00001 -0.00006 -0.00006 2.06509 R4 2.06828 0.00001 -0.00000 0.00003 0.00003 2.06830 R5 2.91268 0.00000 -0.00000 0.00003 0.00002 2.91271 R6 2.89805 -0.00002 0.00001 -0.00007 -0.00006 2.89798 R7 2.07358 0.00000 -0.00000 0.00001 0.00000 2.07359 R8 2.89239 -0.00004 -0.00001 -0.00011 -0.00011 2.89228 R9 2.07134 -0.00000 0.00000 -0.00001 -0.00001 2.07134 R10 2.07006 -0.00001 0.00000 -0.00005 -0.00004 2.07002 R11 2.06491 0.00001 0.00000 0.00002 0.00002 2.06493 R12 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R13 2.06628 0.00000 -0.00000 0.00002 0.00002 2.06629 R14 2.06604 -0.00001 0.00000 -0.00002 -0.00002 2.06602 R15 2.06894 0.00000 -0.00000 0.00001 0.00001 2.06894 R16 2.06561 0.00001 0.00000 0.00002 0.00002 2.06563 A1 1.94228 -0.00001 0.00001 -0.00005 -0.00005 1.94224 A2 1.95449 -0.00002 0.00001 -0.00013 -0.00012 1.95437 A3 1.92838 0.00000 -0.00000 -0.00002 -0.00002 1.92836 A4 1.87619 0.00002 -0.00002 0.00018 0.00016 1.87635 A5 1.87964 -0.00000 0.00001 -0.00008 -0.00008 1.87956 A6 1.87979 0.00001 -0.00001 0.00011 0.00011 1.87989 A7 1.94908 -0.00023 0.00000 -0.00013 -0.00013 1.94895 A8 1.92246 0.00077 -0.00000 0.00006 0.00006 1.92251 A9 1.88977 -0.00057 0.00002 -0.00004 -0.00002 1.88975 A10 1.93740 -0.00002 -0.00002 0.00011 0.00009 1.93749 A11 1.88127 0.00001 0.00000 0.00004 0.00004 1.88131 A12 1.88150 -0.00000 -0.00000 -0.00004 -0.00005 1.88145 A13 1.99309 -0.00000 -0.00000 -0.00005 -0.00005 1.99304 A14 1.90459 0.00002 0.00000 -0.00007 -0.00006 1.90453 A15 1.89933 -0.00000 0.00000 0.00015 0.00016 1.89949 A16 1.92148 -0.00069 0.00002 -0.00001 0.00001 1.92149 A17 1.89006 0.00069 -0.00002 -0.00009 -0.00012 1.88994 A18 1.84968 -0.00000 -0.00000 0.00008 0.00008 1.84975 A19 1.94177 -0.00001 0.00000 -0.00005 -0.00005 1.94172 A20 1.95371 -0.00000 -0.00001 0.00002 0.00001 1.95372 A21 1.93462 0.00000 -0.00001 0.00001 0.00001 1.93463 A22 1.87389 0.00001 -0.00000 0.00004 0.00004 1.87393 A23 1.87890 0.00000 0.00001 -0.00001 -0.00001 1.87890 A24 1.87758 0.00000 0.00001 -0.00001 -0.00000 1.87758 A25 1.94397 -0.00001 -0.00001 -0.00006 -0.00006 1.94391 A26 1.93420 0.00001 -0.00000 0.00007 0.00007 1.93427 A27 1.94383 0.00001 0.00001 0.00000 0.00001 1.94383 A28 1.87714 0.00000 -0.00001 0.00006 0.00005 1.87719 A29 1.88271 0.00000 -0.00000 0.00001 0.00001 1.88272 A30 1.87912 -0.00001 0.00001 -0.00009 -0.00008 1.87903 D1 -3.07351 0.00028 -0.00010 -0.00030 -0.00039 -3.07390 D2 1.04850 -0.00010 -0.00008 -0.00039 -0.00046 1.04804 D3 -1.00495 -0.00020 -0.00008 -0.00035 -0.00043 -1.00538 D4 -0.97304 0.00028 -0.00011 -0.00019 -0.00030 -0.97333 D5 -3.13421 -0.00009 -0.00008 -0.00028 -0.00037 -3.13458 D6 1.09552 -0.00019 -0.00009 -0.00024 -0.00033 1.09519 D7 1.12243 0.00029 -0.00011 -0.00015 -0.00026 1.12218 D8 -1.03875 -0.00009 -0.00009 -0.00024 -0.00032 -1.03907 D9 -3.09220 -0.00019 -0.00009 -0.00020 -0.00029 -3.09248 D10 1.39626 -0.00171 -0.00000 0.00000 0.00000 1.39626 D11 -0.76223 -0.00082 -0.00003 0.00010 0.00007 -0.76216 D12 -2.77313 -0.00083 -0.00003 -0.00004 -0.00007 -2.77320 D13 -2.73420 -0.00088 -0.00002 0.00006 0.00005 -2.73415 D14 1.39050 0.00000 -0.00004 0.00016 0.00012 1.39062 D15 -0.62040 -0.00001 -0.00004 0.00003 -0.00002 -0.62042 D16 -0.67736 -0.00089 -0.00003 0.00010 0.00007 -0.67729 D17 -2.83585 -0.00000 -0.00005 0.00020 0.00014 -2.83571 D18 1.43643 -0.00001 -0.00006 0.00006 0.00000 1.43643 D19 -0.96871 0.00016 0.00001 -0.00029 -0.00027 -0.96899 D20 1.12037 0.00017 -0.00000 -0.00020 -0.00020 1.12016 D21 -3.07135 0.00016 0.00001 -0.00027 -0.00025 -3.07160 D22 -3.13664 -0.00008 0.00002 -0.00024 -0.00022 -3.13686 D23 -1.04757 -0.00008 0.00001 -0.00016 -0.00014 -1.04771 D24 1.04390 -0.00008 0.00003 -0.00022 -0.00020 1.04371 D25 1.08985 -0.00009 0.00003 -0.00032 -0.00029 1.08955 D26 -3.10426 -0.00008 0.00002 -0.00024 -0.00022 -3.10448 D27 -1.01279 -0.00009 0.00003 -0.00030 -0.00027 -1.01306 D28 -3.13252 0.00033 -0.00006 0.00032 0.00026 -3.13225 D29 -1.03587 0.00033 -0.00006 0.00035 0.00028 -1.03559 D30 1.06054 0.00033 -0.00006 0.00036 0.00029 1.06084 D31 -0.98315 -0.00017 -0.00004 0.00019 0.00015 -0.98300 D32 1.11350 -0.00017 -0.00004 0.00021 0.00017 1.11367 D33 -3.07327 -0.00017 -0.00005 0.00023 0.00018 -3.07309 D34 1.03175 -0.00016 -0.00004 0.00022 0.00018 1.03193 D35 3.12839 -0.00016 -0.00005 0.00025 0.00020 3.12859 D36 -1.05838 -0.00016 -0.00005 0.00026 0.00021 -1.05817 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000860 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.905947D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5336 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.2845 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9842 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.4879 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4977 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6954 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7038 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6738 -DE/DX = -0.0002 ! ! A8 A(1,2,13) 110.1486 -DE/DX = 0.0008 ! ! A9 A(1,2,17) 108.2757 -DE/DX = -0.0006 ! ! A10 A(3,2,13) 111.0048 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.7888 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.8021 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1955 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.1251 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8236 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.0928 -DE/DX = -0.0007 ! ! A17 A(4,3,12) 108.2923 -DE/DX = 0.0007 ! ! A18 A(11,3,12) 105.9786 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2551 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9391 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8458 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3663 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6533 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5773 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3814 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8215 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.373 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5522 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8711 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6655 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.0991 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) 60.0747 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -57.5794 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -55.7509 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) -179.5772 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 62.7688 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.3105 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -59.5157 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -177.1697 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 79.9998 -DE/DX = -0.0017 ! ! D11 D(1,2,3,11) -43.6725 -DE/DX = -0.0008 ! ! D12 D(1,2,3,12) -158.8887 -DE/DX = -0.0008 ! ! D13 D(13,2,3,4) -156.658 -DE/DX = -0.0009 ! ! D14 D(13,2,3,11) 79.6696 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -35.5465 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -38.8099 -DE/DX = -0.0009 ! ! D17 D(17,2,3,11) -162.4823 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 82.3016 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.503 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 64.1922 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -175.9752 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) -179.7165 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -60.0212 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 59.8113 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 62.4436 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -177.8612 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -58.0286 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -179.4799 -DE/DX = 0.0003 ! ! D29 D(2,3,4,6) -59.3511 -DE/DX = 0.0003 ! ! D30 D(2,3,4,7) 60.7646 -DE/DX = 0.0003 ! ! D31 D(11,3,4,5) -56.3302 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 63.7987 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -176.0856 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 59.1147 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) 179.2436 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -60.6407 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01010744 RMS(Int)= 0.00629893 Iteration 2 RMS(Cart)= 0.00005907 RMS(Int)= 0.00629882 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00629882 Iteration 1 RMS(Cart)= 0.00672929 RMS(Int)= 0.00420406 Iteration 2 RMS(Cart)= 0.00448397 RMS(Int)= 0.00464726 Iteration 3 RMS(Cart)= 0.00298939 RMS(Int)= 0.00534614 Iteration 4 RMS(Cart)= 0.00199371 RMS(Int)= 0.00593193 Iteration 5 RMS(Cart)= 0.00133000 RMS(Int)= 0.00636110 Iteration 6 RMS(Cart)= 0.00088739 RMS(Int)= 0.00666114 Iteration 7 RMS(Cart)= 0.00059215 RMS(Int)= 0.00686663 Iteration 8 RMS(Cart)= 0.00039517 RMS(Int)= 0.00700590 Iteration 9 RMS(Cart)= 0.00026373 RMS(Int)= 0.00709973 Iteration 10 RMS(Cart)= 0.00017601 RMS(Int)= 0.00716274 Iteration 11 RMS(Cart)= 0.00011747 RMS(Int)= 0.00720496 Iteration 12 RMS(Cart)= 0.00007841 RMS(Int)= 0.00723321 Iteration 13 RMS(Cart)= 0.00005233 RMS(Int)= 0.00725209 Iteration 14 RMS(Cart)= 0.00003493 RMS(Int)= 0.00726471 Iteration 15 RMS(Cart)= 0.00002331 RMS(Int)= 0.00727314 Iteration 16 RMS(Cart)= 0.00001556 RMS(Int)= 0.00727877 Iteration 17 RMS(Cart)= 0.00001039 RMS(Int)= 0.00728253 Iteration 18 RMS(Cart)= 0.00000693 RMS(Int)= 0.00728504 Iteration 19 RMS(Cart)= 0.00000463 RMS(Int)= 0.00728671 Iteration 20 RMS(Cart)= 0.00000309 RMS(Int)= 0.00728783 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00728858 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00728907 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00728941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204695 -0.584226 -0.148776 2 6 0 0.128589 -0.143130 1.282028 3 6 0 1.585521 -0.468367 1.665839 4 6 0 2.602117 0.582559 1.213283 5 1 0 3.616299 0.307353 1.512823 6 1 0 2.605046 0.706922 0.127146 7 1 0 2.378287 1.556748 1.656619 8 1 0 -1.222294 -0.296670 -0.425728 9 1 0 0.473412 -0.140499 -0.881982 10 1 0 -0.129652 -1.672228 -0.241540 11 1 0 1.839916 -1.466584 1.291268 12 1 0 1.659730 -0.527264 2.757142 13 6 0 -0.858359 -0.822336 2.239308 14 1 0 -1.893870 -0.601725 1.966658 15 1 0 -0.735709 -1.910067 2.217558 16 1 0 -0.705141 -0.491879 3.269921 17 1 0 -0.007767 0.941774 1.373988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533898 0.000000 3 C 2.551690 1.541344 0.000000 4 C 3.330884 2.578700 1.530594 0.000000 5 H 4.260964 3.524248 2.179269 1.092715 0.000000 6 H 3.104487 2.861675 2.188221 1.093238 1.761359 7 H 3.809857 2.844476 2.174776 1.093477 1.764749 8 H 1.093114 2.182862 3.505418 4.252707 5.247361 9 H 1.092847 2.191312 2.799228 3.073164 3.976606 10 H 1.094526 2.173957 2.833584 3.829248 4.585703 11 H 2.651926 2.163389 1.096110 2.187697 2.520213 12 H 3.453069 2.160536 1.095408 2.122098 2.464361 13 C 2.487351 1.533548 2.535096 3.873157 4.671888 14 H 2.707153 2.183888 3.494916 4.709989 5.603066 15 H 2.763941 2.178140 2.787652 4.285188 4.934934 16 H 3.456365 2.183678 2.796563 4.040066 4.732970 17 H 2.164778 1.097300 2.147613 2.639386 3.681795 6 7 8 9 10 6 H 0.000000 7 H 1.764344 0.000000 8 H 3.995172 4.553626 0.000000 9 H 2.506058 3.599124 1.762945 0.000000 10 H 3.643468 4.507666 1.766339 1.766365 0.000000 11 H 2.581614 3.092549 3.700527 2.889437 2.504194 12 H 3.055113 2.463855 4.299988 3.847098 3.674905 13 C 4.335323 4.058995 2.740655 3.461353 2.721753 14 H 5.033548 4.796504 2.503514 3.732493 3.022348 15 H 4.730656 4.693659 3.134769 3.768354 2.543824 16 H 4.719268 4.038210 3.736760 4.330214 3.748969 17 H 2.904576 2.480187 2.499559 2.547990 3.075353 11 12 13 14 15 11 H 0.000000 12 H 1.750307 0.000000 13 C 2.931641 2.587661 0.000000 14 H 3.891694 3.641220 1.093293 0.000000 15 H 2.772821 2.818053 1.094840 1.765232 0.000000 16 H 3.367852 2.420084 1.093087 1.767381 1.766255 17 H 3.036603 2.617582 2.141114 2.508193 3.061782 16 17 16 H 0.000000 17 H 2.477146 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2394360 3.2566332 2.5456475 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6703207432 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.08D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004399 -0.002403 -0.006751 Rot= 1.000000 0.000645 0.000291 -0.000161 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.832120139 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002944043 0.004589076 -0.002368025 2 6 -0.003250010 -0.006337732 0.001196163 3 6 -0.000719203 0.004038433 0.005181237 4 6 0.000731945 -0.002537623 -0.004650169 5 1 0.000028971 -0.000014431 -0.000033962 6 1 0.000184440 0.000330737 -0.000291614 7 1 -0.000304782 -0.000397645 0.000104067 8 1 0.000134273 0.000072981 0.000080264 9 1 0.000124268 -0.000080279 -0.000576758 10 1 0.000135370 0.000261417 0.000353525 11 1 0.001634868 0.001263393 -0.000857532 12 1 -0.001583613 -0.001682764 0.000403987 13 6 0.000420891 0.000887334 0.002887734 14 1 0.000093791 0.000046091 -0.000009948 15 1 0.000094932 0.000108238 -0.000016662 16 1 -0.000261966 -0.000190939 0.000348966 17 1 -0.000408218 -0.000356289 -0.001751272 ------------------------------------------------------------------- Cartesian Forces: Max 0.006337732 RMS 0.001900898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004991225 RMS 0.001197555 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 22 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00217 0.00251 0.00308 0.01454 0.03685 Eigenvalues --- 0.04220 0.04515 0.04880 0.05162 0.05291 Eigenvalues --- 0.05388 0.05412 0.05510 0.05544 0.07979 Eigenvalues --- 0.11568 0.12305 0.12412 0.14061 0.14678 Eigenvalues --- 0.15128 0.15546 0.16072 0.16365 0.16693 Eigenvalues --- 0.17694 0.18653 0.22445 0.27838 0.28053 Eigenvalues --- 0.30279 0.30829 0.34223 0.34408 0.34469 Eigenvalues --- 0.34631 0.34757 0.34823 0.34885 0.35107 Eigenvalues --- 0.35181 0.35400 0.35531 0.356291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.97527559D-04 EMin= 2.17457501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02597266 RMS(Int)= 0.00035995 Iteration 2 RMS(Cart)= 0.00041269 RMS(Int)= 0.00007863 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007863 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89865 0.00022 0.00000 0.00045 0.00045 2.89909 R2 2.06569 -0.00013 0.00000 0.00008 0.00008 2.06577 R3 2.06518 0.00043 0.00000 0.00014 0.00014 2.06532 R4 2.06835 -0.00028 0.00000 -0.00013 -0.00013 2.06823 R5 2.91272 -0.00027 0.00000 0.00237 0.00237 2.91509 R6 2.89799 0.00140 0.00000 0.00001 0.00001 2.89799 R7 2.07360 -0.00045 0.00000 -0.00047 -0.00047 2.07313 R8 2.89240 0.00007 0.00000 -0.00065 -0.00065 2.89176 R9 2.07135 -0.00048 0.00000 -0.00060 -0.00060 2.07075 R10 2.07002 0.00039 0.00000 -0.00033 -0.00033 2.06969 R11 2.06493 0.00002 0.00000 0.00019 0.00019 2.06512 R12 2.06592 0.00033 0.00000 0.00043 0.00043 2.06635 R13 2.06637 -0.00025 0.00000 -0.00020 -0.00020 2.06617 R14 2.06602 -0.00008 0.00000 -0.00005 -0.00005 2.06597 R15 2.06895 -0.00010 0.00000 0.00004 0.00004 2.06899 R16 2.06564 0.00023 0.00000 0.00015 0.00015 2.06579 A1 1.94223 -0.00012 0.00000 0.00102 0.00102 1.94326 A2 1.95438 0.00070 0.00000 -0.00177 -0.00177 1.95260 A3 1.92838 -0.00062 0.00000 -0.00075 -0.00075 1.92763 A4 1.87637 -0.00018 0.00000 0.00115 0.00115 1.87752 A5 1.87952 0.00029 0.00000 0.00008 0.00008 1.87960 A6 1.87990 -0.00006 0.00000 0.00036 0.00036 1.88026 A7 1.95733 -0.00228 0.00000 -0.01161 -0.01184 1.94549 A8 1.89133 0.00498 0.00000 0.02974 0.02982 1.92115 A9 1.91292 -0.00216 0.00000 -0.02144 -0.02151 1.89141 A10 1.93846 -0.00133 0.00000 0.00119 0.00121 1.93967 A11 1.88096 0.00142 0.00000 0.00229 0.00208 1.88304 A12 1.88137 -0.00068 0.00000 -0.00066 -0.00049 1.88088 A13 1.99249 -0.00035 0.00000 -0.00270 -0.00286 1.98963 A14 1.90334 0.00147 0.00000 0.00286 0.00263 1.90597 A15 1.90018 -0.00116 0.00000 0.00210 0.00197 1.90215 A16 1.94992 -0.00293 0.00000 -0.02607 -0.02605 1.92387 A17 1.86135 0.00318 0.00000 0.02547 0.02551 1.88687 A18 1.85018 -0.00016 0.00000 -0.00037 -0.00019 1.84999 A19 1.94171 0.00006 0.00000 0.00109 0.00109 1.94280 A20 1.95373 0.00061 0.00000 -0.00091 -0.00091 1.95281 A21 1.93465 -0.00076 0.00000 -0.00084 -0.00084 1.93381 A22 1.87392 -0.00020 0.00000 0.00051 0.00051 1.87444 A23 1.87887 0.00026 0.00000 0.00046 0.00046 1.87933 A24 1.87759 0.00004 0.00000 -0.00026 -0.00026 1.87733 A25 1.94391 -0.00017 0.00000 -0.00021 -0.00021 1.94370 A26 1.93427 -0.00023 0.00000 0.00023 0.00023 1.93450 A27 1.94383 0.00065 0.00000 0.00008 0.00008 1.94391 A28 1.87719 0.00012 0.00000 0.00032 0.00032 1.87751 A29 1.88272 -0.00020 0.00000 0.00014 0.00014 1.88286 A30 1.87903 -0.00019 0.00000 -0.00057 -0.00057 1.87847 D1 -3.08559 0.00040 0.00000 0.01725 0.01714 -3.06845 D2 1.05159 0.00010 0.00000 0.00257 0.00252 1.05411 D3 -0.99726 -0.00073 0.00000 -0.00171 -0.00156 -0.99881 D4 -0.98501 0.00056 0.00000 0.01821 0.01811 -0.96691 D5 -3.13101 0.00026 0.00000 0.00354 0.00348 -3.12753 D6 1.10333 -0.00057 0.00000 -0.00075 -0.00059 1.10273 D7 1.11052 0.00053 0.00000 0.01698 0.01687 1.12739 D8 -1.03548 0.00023 0.00000 0.00230 0.00225 -1.03323 D9 -3.08433 -0.00060 0.00000 -0.00198 -0.00183 -3.08615 D10 1.46607 -0.00499 0.00000 0.00000 -0.00000 1.46607 D11 -0.72847 -0.00202 0.00000 0.03432 0.03435 -0.69412 D12 -2.73975 -0.00200 0.00000 0.03208 0.03207 -2.70767 D13 -2.69794 -0.00113 0.00000 0.03099 0.03093 -2.66701 D14 1.39070 0.00184 0.00000 0.06530 0.06528 1.45598 D15 -0.62058 0.00186 0.00000 0.06306 0.06300 -0.55758 D16 -0.64085 -0.00185 0.00000 0.03225 0.03228 -0.60857 D17 -2.83539 0.00112 0.00000 0.06657 0.06664 -2.76876 D18 1.43651 0.00114 0.00000 0.06433 0.06436 1.50087 D19 -0.97596 0.00002 0.00000 0.00792 0.00794 -0.96802 D20 1.11319 -0.00009 0.00000 0.00834 0.00836 1.12155 D21 -3.07857 -0.00005 0.00000 0.00783 0.00785 -3.07073 D22 -3.13334 0.00036 0.00000 0.00141 0.00133 -3.13202 D23 -1.04419 0.00025 0.00000 0.00183 0.00175 -1.04245 D24 1.04723 0.00029 0.00000 0.00132 0.00124 1.04846 D25 1.09300 -0.00020 0.00000 -0.00164 -0.00158 1.09142 D26 -3.10104 -0.00031 0.00000 -0.00122 -0.00116 -3.10220 D27 -1.00962 -0.00027 0.00000 -0.00174 -0.00167 -1.01129 D28 3.13747 0.00031 0.00000 0.02322 0.02319 -3.12252 D29 -1.04906 0.00052 0.00000 0.02401 0.02397 -1.02509 D30 1.04741 0.00046 0.00000 0.02249 0.02245 1.06986 D31 -0.97587 -0.00036 0.00000 0.00371 0.00384 -0.97203 D32 1.12079 -0.00016 0.00000 0.00449 0.00462 1.12541 D33 -3.06593 -0.00022 0.00000 0.00297 0.00310 -3.06283 D34 1.03826 -0.00023 0.00000 0.00455 0.00446 1.04272 D35 3.13492 -0.00002 0.00000 0.00533 0.00524 3.14016 D36 -1.05181 -0.00008 0.00000 0.00382 0.00373 -1.04808 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.095345 0.001800 NO RMS Displacement 0.026017 0.001200 NO Predicted change in Energy=-3.067890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191400 -0.590168 -0.156057 2 6 0 0.122684 -0.154418 1.280968 3 6 0 1.582364 -0.476250 1.662240 4 6 0 2.590325 0.585909 1.217827 5 1 0 3.610152 0.305350 1.492574 6 1 0 2.573130 0.736405 0.134906 7 1 0 2.372668 1.548621 1.688218 8 1 0 -1.202379 -0.295255 -0.449210 9 1 0 0.502744 -0.149546 -0.876122 10 1 0 -0.122147 -1.678444 -0.249330 11 1 0 1.855486 -1.453962 1.249629 12 1 0 1.652277 -0.577718 2.750519 13 6 0 -0.861334 -0.810800 2.257005 14 1 0 -1.897492 -0.593064 1.984613 15 1 0 -0.741475 -1.899082 2.257935 16 1 0 -0.702241 -0.459349 3.279837 17 1 0 -0.011930 0.932152 1.350004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534135 0.000000 3 C 2.542719 1.542598 0.000000 4 C 3.317937 2.577076 1.530251 0.000000 5 H 4.239308 3.524002 2.179818 1.092816 0.000000 6 H 3.080111 2.848106 2.187441 1.093463 1.761955 7 H 3.814474 2.851073 2.173788 1.093370 1.765040 8 H 1.093156 2.183837 3.499396 4.235570 5.224146 9 H 1.092921 2.190322 2.777696 3.046885 3.933654 10 H 1.094459 2.173572 2.829263 3.825879 4.571621 11 H 2.629037 2.166194 1.095794 2.168426 2.496608 12 H 3.442018 2.162965 1.095233 2.140820 2.489078 13 C 2.514032 1.533551 2.537190 3.865830 4.671652 14 H 2.737376 2.183721 3.496708 4.703024 5.602088 15 H 2.800570 2.178322 2.789182 4.284612 4.937809 16 H 3.476124 2.183795 2.799345 4.023113 4.730308 17 H 2.148927 1.097051 2.150084 2.628514 3.678680 6 7 8 9 10 6 H 0.000000 7 H 1.764274 0.000000 8 H 3.957269 4.555154 0.000000 9 H 2.468519 3.599476 1.763782 0.000000 10 H 3.639183 4.515766 1.766371 1.766603 0.000000 11 H 2.560337 3.078204 3.684995 2.837292 2.491646 12 H 3.068603 2.483700 4.297337 3.828483 3.655034 13 C 4.323505 4.043409 2.775914 3.480582 2.753347 14 H 5.017506 4.786327 2.548600 3.760537 3.052933 15 H 4.737051 4.680717 3.180145 3.798851 2.592031 16 H 4.695581 4.002531 3.766013 4.338198 3.778588 17 H 2.863096 2.486107 2.482109 2.527964 3.063533 11 12 13 14 15 11 H 0.000000 12 H 1.749791 0.000000 13 C 2.968093 2.572183 0.000000 14 H 3.919973 3.631488 1.093265 0.000000 15 H 2.821174 2.778253 1.094862 1.765435 0.000000 16 H 3.413645 2.416184 1.093167 1.767515 1.765971 17 H 3.031643 2.647779 2.140565 2.506861 3.061447 16 17 16 H 0.000000 17 H 2.477308 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1503693 3.2762457 2.5495088 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6359092977 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.24D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000787 -0.007253 0.000332 Rot= 0.999999 0.000973 0.000374 -0.000156 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832429158 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535399 0.002081177 -0.000576699 2 6 -0.000817640 -0.003482440 0.000160985 3 6 -0.000230037 0.002450108 0.002700131 4 6 0.000464218 -0.001077047 -0.002126328 5 1 -0.000020172 0.000031423 -0.000032698 6 1 -0.000002005 0.000002587 -0.000012019 7 1 0.000011270 -0.000014693 -0.000017865 8 1 0.000043713 0.000052721 -0.000043747 9 1 0.000023295 -0.000000150 -0.000097185 10 1 0.000035609 0.000053043 -0.000010077 11 1 0.000084938 0.000045970 -0.000007704 12 1 -0.000124090 -0.000143754 0.000069503 13 6 0.000031222 -0.000006860 0.000142072 14 1 -0.000052006 -0.000015003 0.000017862 15 1 -0.000008387 0.000015661 -0.000044351 16 1 -0.000009047 0.000018907 -0.000039088 17 1 0.000033723 -0.000011649 -0.000082791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482440 RMS 0.000853218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151069 RMS 0.000414526 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 22 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.09D-04 DEPred=-3.07D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.0735D+00 4.9068D-01 Trust test= 1.01D+00 RLast= 1.64D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00250 0.00308 0.01453 0.03661 Eigenvalues --- 0.04237 0.04572 0.04833 0.05164 0.05300 Eigenvalues --- 0.05394 0.05415 0.05508 0.05543 0.07965 Eigenvalues --- 0.11391 0.12288 0.12427 0.14157 0.14651 Eigenvalues --- 0.15139 0.15535 0.16049 0.16363 0.16685 Eigenvalues --- 0.17743 0.18680 0.22434 0.27803 0.28152 Eigenvalues --- 0.30244 0.30838 0.34216 0.34406 0.34468 Eigenvalues --- 0.34619 0.34757 0.34822 0.34880 0.35105 Eigenvalues --- 0.35183 0.35411 0.35526 0.356221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.44013119D-06 EMin= 2.17702891D-03 Quartic linear search produced a step of 0.03853. Iteration 1 RMS(Cart)= 0.00175335 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89909 -0.00007 0.00002 -0.00029 -0.00027 2.89882 R2 2.06577 -0.00001 0.00000 -0.00005 -0.00004 2.06572 R3 2.06532 0.00008 0.00001 0.00023 0.00023 2.06555 R4 2.06823 -0.00005 -0.00000 -0.00011 -0.00012 2.06811 R5 2.91509 0.00005 0.00009 0.00014 0.00023 2.91532 R6 2.89799 0.00007 0.00000 0.00002 0.00002 2.89801 R7 2.07313 -0.00002 -0.00002 0.00004 0.00002 2.07314 R8 2.89176 0.00020 -0.00002 0.00053 0.00051 2.89226 R9 2.07075 -0.00002 -0.00002 0.00007 0.00004 2.07079 R10 2.06969 0.00007 -0.00001 0.00016 0.00015 2.06984 R11 2.06512 -0.00003 0.00001 -0.00010 -0.00009 2.06503 R12 2.06635 0.00001 0.00002 0.00003 0.00005 2.06639 R13 2.06617 -0.00002 -0.00001 -0.00006 -0.00007 2.06610 R14 2.06597 0.00004 -0.00000 0.00013 0.00013 2.06610 R15 2.06899 -0.00002 0.00000 -0.00002 -0.00001 2.06898 R16 2.06579 -0.00003 0.00001 -0.00011 -0.00010 2.06568 A1 1.94326 0.00002 0.00004 0.00014 0.00018 1.94344 A2 1.95260 0.00007 -0.00007 0.00019 0.00012 1.95273 A3 1.92763 -0.00000 -0.00003 0.00028 0.00025 1.92788 A4 1.87752 -0.00006 0.00004 -0.00061 -0.00057 1.87695 A5 1.87960 0.00002 0.00000 0.00042 0.00043 1.88003 A6 1.88026 -0.00005 0.00001 -0.00045 -0.00044 1.87982 A7 1.94549 -0.00018 -0.00046 0.00112 0.00065 1.94614 A8 1.92115 0.00096 0.00115 -0.00044 0.00071 1.92186 A9 1.89141 -0.00075 -0.00083 -0.00025 -0.00108 1.89033 A10 1.93967 -0.00009 0.00005 -0.00002 0.00003 1.93970 A11 1.88304 -0.00001 0.00008 -0.00072 -0.00065 1.88239 A12 1.88088 0.00004 -0.00002 0.00028 0.00027 1.88115 A13 1.98963 0.00005 -0.00011 0.00019 0.00007 1.98970 A14 1.90597 0.00009 0.00010 0.00016 0.00025 1.90622 A15 1.90215 -0.00014 0.00008 -0.00050 -0.00043 1.90172 A16 1.92387 -0.00095 -0.00100 -0.00039 -0.00139 1.92248 A17 1.88687 0.00099 0.00098 0.00097 0.00196 1.88883 A18 1.84999 -0.00003 -0.00001 -0.00049 -0.00049 1.84950 A19 1.94280 0.00005 0.00004 0.00034 0.00038 1.94318 A20 1.95281 -0.00001 -0.00004 -0.00053 -0.00057 1.95225 A21 1.93381 0.00001 -0.00003 0.00042 0.00038 1.93419 A22 1.87444 -0.00002 0.00002 -0.00015 -0.00013 1.87431 A23 1.87933 -0.00002 0.00002 0.00002 0.00004 1.87937 A24 1.87733 -0.00001 -0.00001 -0.00011 -0.00012 1.87721 A25 1.94370 0.00006 -0.00001 0.00041 0.00041 1.94411 A26 1.93450 -0.00004 0.00001 -0.00031 -0.00030 1.93420 A27 1.94391 -0.00002 0.00000 -0.00007 -0.00006 1.94385 A28 1.87751 -0.00002 0.00001 -0.00025 -0.00024 1.87727 A29 1.88286 -0.00002 0.00001 -0.00016 -0.00015 1.88271 A30 1.87847 0.00004 -0.00002 0.00037 0.00035 1.87881 D1 -3.06845 0.00037 0.00066 0.00389 0.00455 -3.06391 D2 1.05411 -0.00007 0.00010 0.00345 0.00354 1.05765 D3 -0.99881 -0.00022 -0.00006 0.00351 0.00345 -0.99536 D4 -0.96691 0.00035 0.00070 0.00334 0.00403 -0.96288 D5 -3.12753 -0.00009 0.00013 0.00290 0.00303 -3.12450 D6 1.10273 -0.00024 -0.00002 0.00295 0.00294 1.10567 D7 1.12739 0.00034 0.00065 0.00308 0.00373 1.13112 D8 -1.03323 -0.00011 0.00009 0.00264 0.00273 -1.03050 D9 -3.08615 -0.00026 -0.00007 0.00270 0.00263 -3.08352 D10 1.46607 -0.00215 -0.00000 0.00000 0.00000 1.46607 D11 -0.69412 -0.00101 0.00132 0.00024 0.00157 -0.69255 D12 -2.70767 -0.00096 0.00124 0.00101 0.00225 -2.70542 D13 -2.66701 -0.00111 0.00119 0.00021 0.00140 -2.66561 D14 1.45598 0.00003 0.00252 0.00046 0.00297 1.45895 D15 -0.55758 0.00009 0.00243 0.00123 0.00365 -0.55392 D16 -0.60857 -0.00112 0.00124 0.00010 0.00135 -0.60722 D17 -2.76876 0.00003 0.00257 0.00035 0.00292 -2.76584 D18 1.50087 0.00008 0.00248 0.00112 0.00360 1.50447 D19 -0.96802 0.00025 0.00031 0.00031 0.00061 -0.96740 D20 1.12155 0.00024 0.00032 0.00006 0.00038 1.12193 D21 -3.07073 0.00025 0.00030 0.00027 0.00057 -3.07015 D22 -3.13202 -0.00014 0.00005 -0.00079 -0.00074 -3.13276 D23 -1.04245 -0.00015 0.00007 -0.00104 -0.00098 -1.04343 D24 1.04846 -0.00014 0.00005 -0.00083 -0.00079 1.04768 D25 1.09142 -0.00010 -0.00006 -0.00007 -0.00013 1.09129 D26 -3.10220 -0.00011 -0.00004 -0.00032 -0.00037 -3.10257 D27 -1.01129 -0.00010 -0.00006 -0.00011 -0.00017 -1.01146 D28 -3.12252 0.00039 0.00089 0.00120 0.00210 -3.12043 D29 -1.02509 0.00039 0.00092 0.00088 0.00181 -1.02328 D30 1.06986 0.00038 0.00087 0.00067 0.00153 1.07139 D31 -0.97203 -0.00019 0.00015 0.00126 0.00141 -0.97062 D32 1.12541 -0.00019 0.00018 0.00094 0.00112 1.12653 D33 -3.06283 -0.00020 0.00012 0.00072 0.00085 -3.06198 D34 1.04272 -0.00018 0.00017 0.00101 0.00118 1.04390 D35 3.14016 -0.00018 0.00020 0.00069 0.00089 3.14105 D36 -1.04808 -0.00019 0.00014 0.00048 0.00062 -1.04746 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.006642 0.001800 NO RMS Displacement 0.001754 0.001200 NO Predicted change in Energy=-1.127855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191587 -0.590764 -0.156251 2 6 0 0.122647 -0.155290 1.280672 3 6 0 1.582521 -0.476232 1.662434 4 6 0 2.590202 0.586736 1.218400 5 1 0 3.610418 0.306116 1.491444 6 1 0 2.571595 0.738182 0.135609 7 1 0 2.373077 1.549044 1.689779 8 1 0 -1.201075 -0.292267 -0.450823 9 1 0 0.504681 -0.152892 -0.876128 10 1 0 -0.125661 -1.679215 -0.249180 11 1 0 1.857185 -1.453013 1.248583 12 1 0 1.651232 -0.579931 2.750659 13 6 0 -0.861251 -0.810729 2.257482 14 1 0 -1.897642 -0.593233 1.985518 15 1 0 -0.741522 -1.899016 2.258829 16 1 0 -0.701756 -0.458518 3.279933 17 1 0 -0.011630 0.931402 1.348595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533991 0.000000 3 C 2.543264 1.542719 0.000000 4 C 3.318813 2.577462 1.530519 0.000000 5 H 4.239638 3.524467 2.180291 1.092768 0.000000 6 H 3.080008 2.847246 2.187296 1.093489 1.761852 7 H 3.816295 2.852465 2.174274 1.093334 1.764999 8 H 1.093133 2.183822 3.499730 4.234705 5.223114 9 H 1.093043 2.190375 2.776794 3.046882 3.932135 10 H 1.094398 2.173581 2.831842 3.829391 4.574887 11 H 2.629543 2.166504 1.095817 2.167672 2.495464 12 H 3.441834 2.162812 1.095311 2.142567 2.491808 13 C 2.514546 1.533562 2.537321 3.865893 4.672256 14 H 2.738212 2.184071 3.497086 4.703354 5.602826 15 H 2.801172 2.178110 2.789477 4.285072 4.938711 16 H 3.476366 2.183719 2.799025 4.022370 4.730560 17 H 2.148007 1.097061 2.149708 2.627789 3.678399 6 7 8 9 10 6 H 0.000000 7 H 1.764186 0.000000 8 H 3.954588 4.554906 0.000000 9 H 2.467743 3.601579 1.763494 0.000000 10 H 3.642398 4.519393 1.766578 1.766368 0.000000 11 H 2.559381 3.077848 3.686227 2.834428 2.495224 12 H 3.069687 2.485772 4.297429 3.827600 3.655791 13 C 4.322719 4.043723 2.778345 3.481096 2.752947 14 H 5.016862 4.787050 2.551773 3.762190 3.051745 15 H 4.737048 4.681204 3.183559 3.798674 2.591854 16 H 4.694006 4.001686 3.767691 4.338403 3.778442 17 H 2.860370 2.486908 2.479930 2.528174 3.062876 11 12 13 14 15 11 H 0.000000 12 H 1.749549 0.000000 13 C 2.969900 2.570810 0.000000 14 H 3.921865 3.630444 1.093332 0.000000 15 H 2.823614 2.776177 1.094855 1.765328 0.000000 16 H 3.415199 2.414835 1.093113 1.767427 1.766146 17 H 3.031156 2.648589 2.140783 2.507434 3.061460 16 17 16 H 0.000000 17 H 2.477542 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1474976 3.2758273 2.5489224 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6223267948 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.24D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000011 -0.000454 0.000085 Rot= 1.000000 0.000036 0.000018 -0.000066 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.832430327 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624847 0.002035017 -0.000688763 2 6 -0.000752666 -0.003228763 0.000176966 3 6 -0.000172890 0.002296424 0.002554015 4 6 0.000316911 -0.001097920 -0.002027756 5 1 -0.000012729 0.000000282 0.000001563 6 1 -0.000005154 -0.000005520 0.000003830 7 1 -0.000004211 0.000000524 0.000003326 8 1 0.000004203 0.000004293 -0.000006200 9 1 0.000004932 0.000002182 -0.000019595 10 1 0.000009024 0.000004255 -0.000010273 11 1 0.000007393 0.000005082 0.000001792 12 1 -0.000002743 -0.000004551 0.000001305 13 6 -0.000015431 -0.000024214 0.000033797 14 1 -0.000003985 -0.000000214 -0.000004424 15 1 -0.000003312 0.000008756 -0.000007737 16 1 0.000005415 0.000008945 -0.000012309 17 1 0.000000397 -0.000004576 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228763 RMS 0.000807762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034903 RMS 0.000389688 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 22 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-06 DEPred=-1.13D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.0735D+00 4.1714D-02 Trust test= 1.04D+00 RLast= 1.39D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00219 0.00255 0.00312 0.01436 0.03651 Eigenvalues --- 0.04224 0.04591 0.04835 0.05114 0.05287 Eigenvalues --- 0.05395 0.05416 0.05502 0.05541 0.07996 Eigenvalues --- 0.11202 0.12291 0.12440 0.14044 0.14551 Eigenvalues --- 0.15066 0.15568 0.16074 0.16360 0.16679 Eigenvalues --- 0.17715 0.18679 0.22433 0.27953 0.28049 Eigenvalues --- 0.29848 0.30835 0.34179 0.34380 0.34472 Eigenvalues --- 0.34546 0.34750 0.34835 0.34850 0.35104 Eigenvalues --- 0.35165 0.35411 0.35535 0.356411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.36384109D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94127 0.05873 Iteration 1 RMS(Cart)= 0.00017515 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89882 -0.00003 0.00002 -0.00015 -0.00014 2.89869 R2 2.06572 -0.00000 0.00000 -0.00001 -0.00000 2.06572 R3 2.06555 0.00002 -0.00001 0.00008 0.00006 2.06561 R4 2.06811 -0.00000 0.00001 -0.00002 -0.00001 2.06810 R5 2.91532 0.00001 -0.00001 0.00000 -0.00001 2.91530 R6 2.89801 0.00002 -0.00000 0.00009 0.00009 2.89810 R7 2.07314 -0.00000 -0.00000 -0.00001 -0.00001 2.07313 R8 2.89226 0.00001 -0.00003 0.00009 0.00006 2.89232 R9 2.07079 -0.00000 -0.00000 -0.00000 -0.00000 2.07079 R10 2.06984 0.00000 -0.00001 0.00002 0.00001 2.06985 R11 2.06503 -0.00001 0.00001 -0.00004 -0.00004 2.06500 R12 2.06639 -0.00000 -0.00000 -0.00001 -0.00001 2.06638 R13 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R14 2.06610 0.00000 -0.00001 0.00002 0.00001 2.06611 R15 2.06898 -0.00001 0.00000 -0.00003 -0.00003 2.06895 R16 2.06568 -0.00001 0.00001 -0.00003 -0.00003 2.06566 A1 1.94344 0.00000 -0.00001 0.00005 0.00004 1.94347 A2 1.95273 0.00001 -0.00001 0.00005 0.00005 1.95277 A3 1.92788 0.00001 -0.00001 0.00011 0.00009 1.92797 A4 1.87695 -0.00001 0.00003 -0.00015 -0.00012 1.87683 A5 1.88003 -0.00000 -0.00003 0.00008 0.00006 1.88009 A6 1.87982 -0.00001 0.00003 -0.00014 -0.00012 1.87970 A7 1.94614 -0.00024 -0.00004 0.00013 0.00010 1.94623 A8 1.92186 0.00091 -0.00004 0.00004 0.00000 1.92186 A9 1.89033 -0.00068 0.00006 -0.00008 -0.00001 1.89031 A10 1.93970 -0.00003 -0.00000 -0.00001 -0.00001 1.93969 A11 1.88239 0.00000 0.00004 -0.00007 -0.00003 1.88236 A12 1.88115 0.00001 -0.00002 -0.00004 -0.00005 1.88110 A13 1.98970 0.00001 -0.00000 0.00002 0.00002 1.98972 A14 1.90622 0.00004 -0.00001 0.00007 0.00006 1.90628 A15 1.90172 -0.00003 0.00003 -0.00005 -0.00003 1.90169 A16 1.92248 -0.00084 0.00008 -0.00017 -0.00009 1.92239 A17 1.88883 0.00084 -0.00012 0.00018 0.00007 1.88889 A18 1.84950 -0.00001 0.00003 -0.00006 -0.00003 1.84946 A19 1.94318 -0.00000 -0.00002 -0.00002 -0.00004 1.94314 A20 1.95225 -0.00001 0.00003 -0.00011 -0.00008 1.95217 A21 1.93419 -0.00000 -0.00002 -0.00000 -0.00002 1.93417 A22 1.87431 0.00001 0.00001 0.00006 0.00006 1.87437 A23 1.87937 0.00000 -0.00000 0.00003 0.00003 1.87940 A24 1.87721 0.00001 0.00001 0.00005 0.00005 1.87726 A25 1.94411 -0.00000 -0.00002 -0.00001 -0.00003 1.94408 A26 1.93420 -0.00000 0.00002 -0.00002 -0.00000 1.93419 A27 1.94385 -0.00002 0.00000 -0.00011 -0.00010 1.94374 A28 1.87727 -0.00000 0.00001 -0.00003 -0.00002 1.87726 A29 1.88271 0.00001 0.00001 0.00003 0.00004 1.88275 A30 1.87881 0.00001 -0.00002 0.00014 0.00012 1.87894 D1 -3.06391 0.00034 -0.00027 -0.00004 -0.00030 -3.06421 D2 1.05765 -0.00010 -0.00021 -0.00015 -0.00036 1.05729 D3 -0.99536 -0.00023 -0.00020 -0.00009 -0.00029 -0.99565 D4 -0.96288 0.00033 -0.00024 -0.00016 -0.00040 -0.96328 D5 -3.12450 -0.00011 -0.00018 -0.00028 -0.00046 -3.12496 D6 1.10567 -0.00023 -0.00017 -0.00022 -0.00039 1.10528 D7 1.13112 0.00033 -0.00022 -0.00024 -0.00046 1.13066 D8 -1.03050 -0.00011 -0.00016 -0.00036 -0.00052 -1.03102 D9 -3.08352 -0.00023 -0.00015 -0.00029 -0.00045 -3.08397 D10 1.46607 -0.00203 -0.00000 0.00000 0.00000 1.46607 D11 -0.69255 -0.00098 -0.00009 0.00015 0.00005 -0.69249 D12 -2.70542 -0.00097 -0.00013 0.00021 0.00008 -2.70534 D13 -2.66561 -0.00106 -0.00008 0.00015 0.00007 -2.66554 D14 1.45895 -0.00000 -0.00017 0.00030 0.00012 1.45907 D15 -0.55392 0.00000 -0.00021 0.00036 0.00015 -0.55378 D16 -0.60722 -0.00106 -0.00008 0.00006 -0.00002 -0.60724 D17 -2.76584 -0.00001 -0.00017 0.00021 0.00003 -2.76581 D18 1.50447 -0.00000 -0.00021 0.00027 0.00006 1.50453 D19 -0.96740 0.00021 -0.00004 0.00007 0.00003 -0.96737 D20 1.12193 0.00021 -0.00002 0.00001 -0.00001 1.12192 D21 -3.07015 0.00021 -0.00003 0.00011 0.00007 -3.07008 D22 -3.13276 -0.00011 0.00004 -0.00013 -0.00009 -3.13285 D23 -1.04343 -0.00011 0.00006 -0.00019 -0.00013 -1.04355 D24 1.04768 -0.00011 0.00005 -0.00009 -0.00005 1.04763 D25 1.09129 -0.00010 0.00001 -0.00002 -0.00001 1.09127 D26 -3.10257 -0.00010 0.00002 -0.00008 -0.00006 -3.10262 D27 -1.01146 -0.00010 0.00001 0.00002 0.00003 -1.01144 D28 -3.12043 0.00039 -0.00012 -0.00003 -0.00016 -3.12059 D29 -1.02328 0.00039 -0.00011 -0.00005 -0.00015 -1.02343 D30 1.07139 0.00039 -0.00009 -0.00006 -0.00015 1.07124 D31 -0.97062 -0.00020 -0.00008 -0.00005 -0.00013 -0.97075 D32 1.12653 -0.00020 -0.00007 -0.00006 -0.00013 1.12640 D33 -3.06198 -0.00020 -0.00005 -0.00008 -0.00013 -3.06212 D34 1.04390 -0.00019 -0.00007 -0.00011 -0.00018 1.04372 D35 3.14105 -0.00019 -0.00005 -0.00013 -0.00018 3.14087 D36 -1.04746 -0.00019 -0.00004 -0.00014 -0.00018 -1.04764 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.516532D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.093 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5336 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0958 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0953 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3508 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8831 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.4592 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5412 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7178 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7056 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5055 -DE/DX = -0.0002 ! ! A8 A(1,2,13) 110.1143 -DE/DX = 0.0009 ! ! A9 A(1,2,17) 108.3079 -DE/DX = -0.0007 ! ! A10 A(3,2,13) 111.1364 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.8528 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.7819 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0013 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2183 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9606 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.15 -DE/DX = -0.0008 ! ! A17 A(4,3,12) 108.2217 -DE/DX = 0.0008 ! ! A18 A(11,3,12) 105.9683 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3361 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8555 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8211 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3899 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6801 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5563 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3892 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8214 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3742 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5599 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8714 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6481 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.549 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) 60.5992 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -57.0299 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -55.1688 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) -179.0206 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 63.3503 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.8083 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -59.0436 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -176.6726 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 83.9998 -DE/DX = -0.002 ! ! D11 D(1,2,3,11) -39.6801 -DE/DX = -0.001 ! ! D12 D(1,2,3,12) -155.0094 -DE/DX = -0.001 ! ! D13 D(13,2,3,4) -152.7282 -DE/DX = -0.0011 ! ! D14 D(13,2,3,11) 83.5919 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -31.7374 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -34.7911 -DE/DX = -0.0011 ! ! D17 D(17,2,3,11) -158.471 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 86.1997 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.4282 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 64.2819 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -175.9068 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) -179.4939 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -59.7839 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 60.0275 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 62.526 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -177.7639 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -57.9526 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -178.7875 -DE/DX = 0.0004 ! ! D29 D(2,3,4,6) -58.6296 -DE/DX = 0.0004 ! ! D30 D(2,3,4,7) 61.3863 -DE/DX = 0.0004 ! ! D31 D(11,3,4,5) -55.6125 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 64.5453 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -175.4388 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 59.8113 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) 179.9691 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -60.015 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01012735 RMS(Int)= 0.00629840 Iteration 2 RMS(Cart)= 0.00005988 RMS(Int)= 0.00629829 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00629829 Iteration 1 RMS(Cart)= 0.00674075 RMS(Int)= 0.00420304 Iteration 2 RMS(Cart)= 0.00449055 RMS(Int)= 0.00464619 Iteration 3 RMS(Cart)= 0.00299315 RMS(Int)= 0.00534488 Iteration 4 RMS(Cart)= 0.00199584 RMS(Int)= 0.00593037 Iteration 5 RMS(Cart)= 0.00133118 RMS(Int)= 0.00635925 Iteration 6 RMS(Cart)= 0.00088803 RMS(Int)= 0.00665903 Iteration 7 RMS(Cart)= 0.00059247 RMS(Int)= 0.00686431 Iteration 8 RMS(Cart)= 0.00039532 RMS(Int)= 0.00700341 Iteration 9 RMS(Cart)= 0.00026378 RMS(Int)= 0.00709712 Iteration 10 RMS(Cart)= 0.00017602 RMS(Int)= 0.00716003 Iteration 11 RMS(Cart)= 0.00011746 RMS(Int)= 0.00720218 Iteration 12 RMS(Cart)= 0.00007838 RMS(Int)= 0.00723038 Iteration 13 RMS(Cart)= 0.00005231 RMS(Int)= 0.00724923 Iteration 14 RMS(Cart)= 0.00003491 RMS(Int)= 0.00726182 Iteration 15 RMS(Cart)= 0.00002329 RMS(Int)= 0.00727023 Iteration 16 RMS(Cart)= 0.00001555 RMS(Int)= 0.00727584 Iteration 17 RMS(Cart)= 0.00001037 RMS(Int)= 0.00727959 Iteration 18 RMS(Cart)= 0.00000692 RMS(Int)= 0.00728209 Iteration 19 RMS(Cart)= 0.00000462 RMS(Int)= 0.00728376 Iteration 20 RMS(Cart)= 0.00000308 RMS(Int)= 0.00728488 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00728562 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00728612 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00728645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215476 -0.612685 -0.153568 2 6 0 0.133485 -0.147584 1.265948 3 6 0 1.592212 -0.481405 1.640998 4 6 0 2.599798 0.599456 1.241868 5 1 0 3.617836 0.316149 1.520143 6 1 0 2.594576 0.782605 0.163794 7 1 0 2.371133 1.546342 1.738447 8 1 0 -1.228899 -0.312772 -0.432822 9 1 0 0.468101 -0.196646 -0.898257 10 1 0 -0.159756 -1.703453 -0.223397 11 1 0 1.856693 -1.458579 1.221471 12 1 0 1.664803 -0.590249 2.728473 13 6 0 -0.853048 -0.798859 2.242960 14 1 0 -1.888472 -0.574497 1.972863 15 1 0 -0.740004 -1.887849 2.242055 16 1 0 -0.689894 -0.449469 3.265787 17 1 0 0.008345 0.939877 1.338794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533988 0.000000 3 C 2.550576 1.542719 0.000000 4 C 3.367832 2.577081 1.530619 0.000000 5 H 4.284662 3.524254 2.180334 1.092750 0.000000 6 H 3.153403 2.852536 2.187370 1.093532 1.761909 7 H 3.864152 2.845999 2.174390 1.093376 1.765021 8 H 1.093141 2.183849 3.505401 4.277343 5.263123 9 H 1.093127 2.190469 2.791510 3.123787 4.004054 10 H 1.094420 2.173676 2.835271 3.881434 4.624817 11 H 2.626814 2.165671 1.095821 2.188179 2.518033 12 H 3.441238 2.163300 1.095317 2.121228 2.469000 13 C 2.486867 1.533610 2.538194 3.857410 4.664174 14 H 2.705935 2.184101 3.497708 4.696497 5.596217 15 H 2.764088 2.178139 2.789012 4.282679 4.936552 16 H 3.455966 2.183677 2.801600 4.002319 4.710624 17 H 2.165108 1.097059 2.149419 2.615513 3.667472 6 7 8 9 10 6 H 0.000000 7 H 1.764299 0.000000 8 H 4.021787 4.596842 0.000000 9 H 2.570755 3.689410 1.763497 0.000000 10 H 3.730516 4.562390 1.766612 1.766382 0.000000 11 H 2.585741 3.092162 3.683808 2.830885 2.492725 12 H 3.053979 2.458471 4.294682 3.839296 3.644418 13 C 4.325514 4.018687 2.745425 3.460540 2.716959 14 H 5.021173 4.764153 2.508159 3.733569 3.014392 15 H 4.750781 4.661166 3.142428 3.765799 2.539516 16 H 4.682745 3.960545 3.740177 4.329449 3.745387 17 H 2.844987 2.471900 2.497705 2.550972 3.075044 11 12 13 14 15 11 H 0.000000 12 H 1.749821 0.000000 13 C 2.970079 2.572706 0.000000 14 H 3.920772 3.632762 1.093341 0.000000 15 H 2.822889 2.775512 1.094842 1.765315 0.000000 16 H 3.417987 2.419322 1.093099 1.767448 1.766204 17 H 3.030305 2.648839 2.140729 2.508643 3.061363 16 17 16 H 0.000000 17 H 2.476110 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2104616 3.2456961 2.5458433 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5837700830 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.32D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004376 -0.002004 -0.006853 Rot= 1.000000 0.000603 0.000273 -0.000139 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.831663667 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003047570 0.004845299 -0.002591889 2 6 -0.003417506 -0.006741657 0.001298128 3 6 -0.000776344 0.004086262 0.005726055 4 6 0.000861503 -0.002472640 -0.005087229 5 1 0.000024301 -0.000008479 -0.000017389 6 1 0.000211196 0.000335128 -0.000231447 7 1 -0.000305090 -0.000394104 0.000087219 8 1 0.000129929 0.000061601 0.000084838 9 1 0.000068743 -0.000101462 -0.000572956 10 1 0.000144948 0.000258098 0.000335567 11 1 0.001644117 0.001324757 -0.000805924 12 1 -0.001568245 -0.001737129 0.000317221 13 6 0.000433656 0.000936542 0.002893331 14 1 0.000093175 0.000050996 -0.000010935 15 1 0.000101409 0.000118021 -0.000022019 16 1 -0.000260680 -0.000178942 0.000355715 17 1 -0.000432682 -0.000382290 -0.001758284 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741657 RMS 0.002009629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005263190 RMS 0.001236675 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 23 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00219 0.00255 0.00312 0.01432 0.03678 Eigenvalues --- 0.04209 0.04527 0.04883 0.05115 0.05286 Eigenvalues --- 0.05394 0.05416 0.05505 0.05542 0.07991 Eigenvalues --- 0.11232 0.12306 0.12438 0.14047 0.14529 Eigenvalues --- 0.15055 0.15552 0.16075 0.16360 0.16681 Eigenvalues --- 0.17729 0.18634 0.22444 0.27952 0.28064 Eigenvalues --- 0.29853 0.30823 0.34179 0.34379 0.34473 Eigenvalues --- 0.34546 0.34750 0.34835 0.34851 0.35106 Eigenvalues --- 0.35164 0.35405 0.35540 0.356411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.06022442D-04 EMin= 2.19156825D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02473897 RMS(Int)= 0.00034523 Iteration 2 RMS(Cart)= 0.00038989 RMS(Int)= 0.00007852 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007852 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89882 0.00023 0.00000 -0.00127 -0.00127 2.89754 R2 2.06574 -0.00013 0.00000 0.00001 0.00001 2.06575 R3 2.06571 0.00039 0.00000 0.00094 0.00094 2.06666 R4 2.06815 -0.00027 0.00000 -0.00030 -0.00030 2.06786 R5 2.91532 -0.00016 0.00000 0.00256 0.00256 2.91788 R6 2.89810 0.00142 0.00000 0.00117 0.00117 2.89927 R7 2.07314 -0.00045 0.00000 -0.00057 -0.00057 2.07257 R8 2.89245 0.00010 0.00000 0.00051 0.00051 2.89297 R9 2.07080 -0.00048 0.00000 -0.00061 -0.00061 2.07019 R10 2.06985 0.00038 0.00000 -0.00008 -0.00008 2.06977 R11 2.06500 0.00002 0.00000 -0.00028 -0.00028 2.06472 R12 2.06648 0.00028 0.00000 0.00028 0.00028 2.06675 R13 2.06618 -0.00024 0.00000 -0.00021 -0.00021 2.06597 R14 2.06612 -0.00008 0.00000 0.00019 0.00019 2.06631 R15 2.06895 -0.00011 0.00000 -0.00029 -0.00029 2.06867 R16 2.06566 0.00024 0.00000 -0.00022 -0.00022 2.06544 A1 1.94347 -0.00014 0.00000 0.00134 0.00134 1.94482 A2 1.95277 0.00074 0.00000 -0.00074 -0.00074 1.95204 A3 1.92799 -0.00061 0.00000 0.00050 0.00050 1.92849 A4 1.87684 -0.00020 0.00000 -0.00079 -0.00079 1.87604 A5 1.88005 0.00029 0.00000 0.00091 0.00091 1.88096 A6 1.87971 -0.00007 0.00000 -0.00127 -0.00127 1.87844 A7 1.95461 -0.00221 0.00000 -0.00940 -0.00963 1.94499 A8 1.89065 0.00507 0.00000 0.02966 0.02973 1.92039 A9 1.91351 -0.00228 0.00000 -0.02202 -0.02208 1.89142 A10 1.94065 -0.00138 0.00000 0.00072 0.00070 1.94135 A11 1.88200 0.00141 0.00000 0.00155 0.00136 1.88336 A12 1.88102 -0.00066 0.00000 -0.00111 -0.00093 1.88009 A13 1.98914 -0.00017 0.00000 -0.00170 -0.00187 1.98727 A14 1.90509 0.00143 0.00000 0.00381 0.00358 1.90867 A15 1.90238 -0.00121 0.00000 0.00093 0.00078 1.90315 A16 1.95087 -0.00311 0.00000 -0.02760 -0.02756 1.92331 A17 1.86026 0.00325 0.00000 0.02690 0.02694 1.88721 A18 1.84990 -0.00014 0.00000 -0.00119 -0.00098 1.84891 A19 1.94314 0.00004 0.00000 0.00071 0.00071 1.94385 A20 1.95218 0.00064 0.00000 -0.00166 -0.00166 1.95052 A21 1.93419 -0.00077 0.00000 -0.00092 -0.00092 1.93326 A22 1.87436 -0.00021 0.00000 0.00099 0.00099 1.87535 A23 1.87937 0.00026 0.00000 0.00071 0.00071 1.88009 A24 1.87728 0.00004 0.00000 0.00030 0.00029 1.87757 A25 1.94408 -0.00017 0.00000 -0.00018 -0.00018 1.94390 A26 1.93419 -0.00023 0.00000 -0.00014 -0.00014 1.93405 A27 1.94374 0.00065 0.00000 -0.00098 -0.00098 1.94276 A28 1.87726 0.00013 0.00000 -0.00000 -0.00000 1.87726 A29 1.88275 -0.00020 0.00000 0.00040 0.00040 1.88314 A30 1.87894 -0.00019 0.00000 0.00099 0.00099 1.87992 D1 -3.07585 0.00042 0.00000 0.01324 0.01316 -3.06270 D2 1.06081 0.00008 0.00000 -0.00215 -0.00221 1.05860 D3 -0.98755 -0.00075 0.00000 -0.00554 -0.00539 -0.99295 D4 -0.97491 0.00057 0.00000 0.01265 0.01256 -0.96234 D5 -3.12143 0.00024 0.00000 -0.00274 -0.00280 -3.12423 D6 1.11339 -0.00060 0.00000 -0.00614 -0.00599 1.10741 D7 1.11906 0.00055 0.00000 0.01089 0.01080 1.12986 D8 -1.02746 0.00022 0.00000 -0.00450 -0.00456 -1.03203 D9 -3.07583 -0.00062 0.00000 -0.00790 -0.00775 -3.08358 D10 1.53589 -0.00526 0.00000 0.00000 0.00000 1.53589 D11 -0.65882 -0.00216 0.00000 0.03482 0.03486 -0.62396 D12 -2.67192 -0.00210 0.00000 0.03365 0.03365 -2.63827 D13 -2.62934 -0.00127 0.00000 0.03207 0.03201 -2.59733 D14 1.45914 0.00184 0.00000 0.06689 0.06687 1.52602 D15 -0.55395 0.00189 0.00000 0.06572 0.06566 -0.48829 D16 -0.57079 -0.00200 0.00000 0.03208 0.03211 -0.53868 D17 -2.76550 0.00110 0.00000 0.06690 0.06697 -2.69853 D18 1.50459 0.00116 0.00000 0.06573 0.06575 1.57035 D19 -0.97436 0.00010 0.00000 0.00803 0.00805 -0.96631 D20 1.11493 -0.00001 0.00000 0.00782 0.00784 1.12277 D21 -3.07707 0.00002 0.00000 0.00832 0.00834 -3.06873 D22 -3.12932 0.00030 0.00000 -0.00091 -0.00099 -3.13031 D23 -1.04003 0.00020 0.00000 -0.00113 -0.00120 -1.04123 D24 1.05116 0.00023 0.00000 -0.00062 -0.00070 1.05046 D25 1.09473 -0.00022 0.00000 -0.00253 -0.00247 1.09226 D26 -3.09917 -0.00032 0.00000 -0.00274 -0.00268 -3.10185 D27 -1.00798 -0.00029 0.00000 -0.00224 -0.00218 -1.01016 D28 -3.13399 0.00034 0.00000 0.01713 0.01710 -3.11688 D29 -1.03684 0.00055 0.00000 0.01775 0.01772 -1.01912 D30 1.05787 0.00050 0.00000 0.01638 0.01635 1.07422 D31 -0.96364 -0.00039 0.00000 -0.00148 -0.00135 -0.96499 D32 1.13350 -0.00018 0.00000 -0.00086 -0.00073 1.13277 D33 -3.05497 -0.00022 0.00000 -0.00223 -0.00210 -3.05707 D34 1.05002 -0.00028 0.00000 -0.00153 -0.00164 1.04838 D35 -3.13603 -0.00007 0.00000 -0.00091 -0.00102 -3.13704 D36 -1.04132 -0.00012 0.00000 -0.00228 -0.00239 -1.04371 Item Value Threshold Converged? Maximum Force 0.002726 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.097383 0.001800 NO RMS Displacement 0.024762 0.001200 NO Predicted change in Energy=-3.109322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204258 -0.618398 -0.160671 2 6 0 0.127696 -0.159415 1.264176 3 6 0 1.589229 -0.489350 1.637307 4 6 0 2.589440 0.602049 1.247366 5 1 0 3.611645 0.316553 1.506924 6 1 0 2.568618 0.805922 0.173060 7 1 0 2.363580 1.537894 1.765444 8 1 0 -1.212703 -0.314560 -0.453397 9 1 0 0.490782 -0.201326 -0.894831 10 1 0 -0.149319 -1.708784 -0.234507 11 1 0 1.873894 -1.443776 1.181066 12 1 0 1.655979 -0.641782 2.719867 13 6 0 -0.855425 -0.787027 2.260890 14 1 0 -1.891746 -0.564351 1.992432 15 1 0 -0.746313 -1.876072 2.281495 16 1 0 -0.684053 -0.416434 3.274746 17 1 0 0.004389 0.929239 1.314188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533313 0.000000 3 C 2.542828 1.544073 0.000000 4 C 3.358096 2.576877 1.530891 0.000000 5 H 4.268035 3.524681 2.180974 1.092603 0.000000 6 H 3.135109 2.842624 2.186539 1.093678 1.762549 7 H 3.866950 2.851544 2.173880 1.093263 1.765269 8 H 1.093146 2.184216 3.500346 4.264864 5.245522 9 H 1.093627 2.189726 2.775116 3.104640 3.971954 10 H 1.094263 2.173323 2.830769 3.877718 4.612962 11 H 2.607724 2.169262 1.095500 2.168364 2.494939 12 H 3.429071 2.165032 1.095275 2.141664 2.492844 13 C 2.513248 1.534230 2.540433 3.850177 4.662732 14 H 2.736127 2.184600 3.499847 4.690058 5.594554 15 H 2.799954 2.178472 2.791546 4.282260 4.939571 16 H 3.474635 2.183435 2.802558 3.982881 4.702711 17 H 2.148005 1.096756 2.151399 2.606532 3.663991 6 7 8 9 10 6 H 0.000000 7 H 1.764514 0.000000 8 H 3.993284 4.598330 0.000000 9 H 2.544080 3.689082 1.763391 0.000000 10 H 3.725190 4.566769 1.767076 1.765839 0.000000 11 H 2.561222 3.077604 3.670652 2.786760 2.483439 12 H 3.068385 2.482460 4.290224 3.823314 3.622971 13 C 4.315159 4.001589 2.778170 3.480502 2.752313 14 H 5.008255 4.751711 2.550603 3.760920 3.050416 15 H 4.756822 4.646816 3.183626 3.797924 2.591265 16 H 4.657734 3.922430 3.766816 4.337267 3.777693 17 H 2.809386 2.477876 2.480465 2.528739 3.062882 11 12 13 14 15 11 H 0.000000 12 H 1.748882 0.000000 13 C 3.007743 2.557128 0.000000 14 H 3.951171 3.622363 1.093442 0.000000 15 H 2.874597 2.736174 1.094691 1.765272 0.000000 16 H 3.461506 2.415455 1.092983 1.767691 1.766625 17 H 3.023900 2.678020 2.140350 2.507221 3.060883 16 17 16 H 0.000000 17 H 2.475597 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1172502 3.2640214 2.5482023 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5203584667 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.51D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000864 -0.006934 0.000641 Rot= 1.000000 0.000910 0.000327 -0.000073 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831975774 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000909880 0.002405104 -0.001452959 2 6 -0.001100618 -0.003788498 0.000583632 3 6 -0.000075930 0.002588052 0.003086164 4 6 0.000109866 -0.001294310 -0.002299020 5 1 0.000109886 -0.000001293 -0.000005375 6 1 0.000024097 0.000038364 0.000000203 7 1 0.000033693 0.000021321 -0.000033587 8 1 -0.000046072 -0.000038990 0.000049283 9 1 -0.000031646 -0.000032752 0.000157284 10 1 -0.000074701 -0.000042890 0.000066400 11 1 0.000009643 0.000031960 -0.000062920 12 1 -0.000011139 -0.000042399 -0.000029887 13 6 0.000103348 0.000229186 -0.000175926 14 1 0.000044616 0.000019259 0.000036768 15 1 0.000033914 -0.000058737 0.000052262 16 1 -0.000035663 -0.000066316 0.000104930 17 1 -0.000003173 0.000032940 -0.000077253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788498 RMS 0.000970421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002374692 RMS 0.000457835 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 23 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.12D-04 DEPred=-3.11D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.0735D+00 4.9025D-01 Trust test= 1.00D+00 RLast= 1.63D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00255 0.00312 0.01428 0.03653 Eigenvalues --- 0.04223 0.04586 0.04837 0.05107 0.05292 Eigenvalues --- 0.05402 0.05424 0.05504 0.05542 0.07984 Eigenvalues --- 0.11247 0.12285 0.12457 0.13971 0.14630 Eigenvalues --- 0.15046 0.15546 0.16049 0.16367 0.16691 Eigenvalues --- 0.17631 0.18658 0.22434 0.27918 0.28036 Eigenvalues --- 0.29935 0.30840 0.34193 0.34386 0.34467 Eigenvalues --- 0.34556 0.34750 0.34834 0.34853 0.35104 Eigenvalues --- 0.35163 0.35416 0.35535 0.356381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.09193538D-06 EMin= 2.19126836D-03 Quartic linear search produced a step of 0.03484. Iteration 1 RMS(Cart)= 0.00214073 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89754 0.00025 -0.00004 0.00092 0.00087 2.89842 R2 2.06575 0.00002 0.00000 0.00006 0.00006 2.06580 R3 2.06666 -0.00014 0.00003 -0.00053 -0.00050 2.06616 R4 2.06786 0.00003 -0.00001 0.00016 0.00015 2.06800 R5 2.91788 0.00006 0.00009 0.00034 0.00043 2.91831 R6 2.89927 -0.00013 0.00004 -0.00086 -0.00082 2.89846 R7 2.07257 0.00003 -0.00002 0.00018 0.00016 2.07273 R8 2.89297 -0.00010 0.00002 -0.00057 -0.00055 2.89241 R9 2.07019 0.00000 -0.00002 0.00007 0.00005 2.07024 R10 2.06977 -0.00002 -0.00000 -0.00016 -0.00016 2.06961 R11 2.06472 0.00010 -0.00001 0.00033 0.00032 2.06504 R12 2.06675 0.00001 0.00001 -0.00000 0.00000 2.06676 R13 2.06597 -0.00000 -0.00001 0.00006 0.00006 2.06602 R14 2.06631 -0.00005 0.00001 -0.00014 -0.00014 2.06617 R15 2.06867 0.00006 -0.00001 0.00023 0.00022 2.06888 R16 2.06544 0.00007 -0.00001 0.00023 0.00022 2.06566 A1 1.94482 -0.00002 0.00005 -0.00037 -0.00033 1.94449 A2 1.95204 -0.00008 -0.00003 -0.00057 -0.00059 1.95144 A3 1.92849 -0.00005 0.00002 -0.00035 -0.00033 1.92815 A4 1.87604 0.00009 -0.00003 0.00111 0.00109 1.87713 A5 1.88096 -0.00000 0.00003 -0.00058 -0.00055 1.88041 A6 1.87844 0.00009 -0.00004 0.00082 0.00078 1.87922 A7 1.94499 -0.00032 -0.00034 0.00009 -0.00025 1.94474 A8 1.92039 0.00115 0.00104 0.00021 0.00125 1.92164 A9 1.89142 -0.00082 -0.00077 -0.00046 -0.00123 1.89020 A10 1.94135 -0.00008 0.00002 0.00030 0.00033 1.94168 A11 1.88336 0.00003 0.00005 -0.00039 -0.00035 1.88301 A12 1.88009 0.00000 -0.00003 0.00021 0.00019 1.88027 A13 1.98727 0.00003 -0.00007 0.00004 -0.00003 1.98724 A14 1.90867 0.00002 0.00012 -0.00064 -0.00052 1.90814 A15 1.90315 -0.00002 0.00003 0.00049 0.00051 1.90366 A16 1.92331 -0.00098 -0.00096 0.00001 -0.00095 1.92236 A17 1.88721 0.00097 0.00094 -0.00007 0.00087 1.88808 A18 1.84891 0.00000 -0.00003 0.00019 0.00017 1.84908 A19 1.94385 0.00003 0.00002 0.00030 0.00033 1.94418 A20 1.95052 0.00004 -0.00006 0.00016 0.00010 1.95062 A21 1.93326 0.00006 -0.00003 0.00066 0.00063 1.93389 A22 1.87535 -0.00004 0.00003 -0.00038 -0.00035 1.87501 A23 1.88009 -0.00004 0.00002 -0.00027 -0.00025 1.87984 A24 1.87757 -0.00005 0.00001 -0.00054 -0.00053 1.87704 A25 1.94390 -0.00001 -0.00001 0.00016 0.00016 1.94406 A26 1.93405 -0.00001 -0.00000 0.00002 0.00002 1.93407 A27 1.94276 0.00013 -0.00003 0.00073 0.00070 1.94346 A28 1.87726 0.00002 -0.00000 0.00023 0.00022 1.87748 A29 1.88314 -0.00005 0.00001 -0.00029 -0.00027 1.88287 A30 1.87992 -0.00009 0.00003 -0.00091 -0.00088 1.87905 D1 -3.06270 0.00037 0.00046 0.00385 0.00430 -3.05839 D2 1.05860 -0.00013 -0.00008 0.00325 0.00317 1.06177 D3 -0.99295 -0.00030 -0.00019 0.00314 0.00296 -0.98999 D4 -0.96234 0.00040 0.00044 0.00463 0.00506 -0.95728 D5 -3.12423 -0.00009 -0.00010 0.00402 0.00392 -3.12031 D6 1.10741 -0.00026 -0.00021 0.00391 0.00371 1.11112 D7 1.12986 0.00042 0.00038 0.00505 0.00543 1.13529 D8 -1.03203 -0.00007 -0.00016 0.00445 0.00429 -1.02774 D9 -3.08358 -0.00025 -0.00027 0.00434 0.00408 -3.07950 D10 1.53589 -0.00237 0.00000 0.00000 0.00000 1.53589 D11 -0.62396 -0.00113 0.00121 0.00044 0.00166 -0.62230 D12 -2.63827 -0.00113 0.00117 0.00030 0.00147 -2.63680 D13 -2.59733 -0.00118 0.00112 0.00056 0.00167 -2.59566 D14 1.52602 0.00006 0.00233 0.00100 0.00333 1.52935 D15 -0.48829 0.00006 0.00229 0.00085 0.00314 -0.48516 D16 -0.53868 -0.00120 0.00112 0.00075 0.00187 -0.53682 D17 -2.69853 0.00004 0.00233 0.00119 0.00353 -2.69500 D18 1.57035 0.00004 0.00229 0.00104 0.00334 1.57368 D19 -0.96631 0.00023 0.00028 -0.00153 -0.00125 -0.96756 D20 1.12277 0.00024 0.00027 -0.00113 -0.00085 1.12191 D21 -3.06873 0.00021 0.00029 -0.00178 -0.00149 -3.07022 D22 -3.13031 -0.00012 -0.00003 -0.00201 -0.00205 -3.13236 D23 -1.04123 -0.00011 -0.00004 -0.00161 -0.00165 -1.04288 D24 1.05046 -0.00014 -0.00002 -0.00226 -0.00229 1.04817 D25 1.09226 -0.00012 -0.00009 -0.00184 -0.00192 1.09033 D26 -3.10185 -0.00011 -0.00009 -0.00144 -0.00153 -3.10338 D27 -1.01016 -0.00013 -0.00008 -0.00209 -0.00216 -1.01232 D28 -3.11688 0.00047 0.00060 0.00169 0.00229 -3.11459 D29 -1.01912 0.00047 0.00062 0.00153 0.00214 -1.01698 D30 1.07422 0.00046 0.00057 0.00139 0.00196 1.07618 D31 -0.96499 -0.00023 -0.00005 0.00089 0.00085 -0.96414 D32 1.13277 -0.00024 -0.00003 0.00073 0.00070 1.13348 D33 -3.05707 -0.00025 -0.00007 0.00059 0.00052 -3.05655 D34 1.04838 -0.00021 -0.00006 0.00109 0.00103 1.04941 D35 -3.13704 -0.00022 -0.00004 0.00093 0.00089 -3.13616 D36 -1.04371 -0.00022 -0.00008 0.00079 0.00070 -1.04300 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.007454 0.001800 NO RMS Displacement 0.002141 0.001200 NO Predicted change in Energy=-1.381835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203792 -0.619243 -0.161406 2 6 0 0.127421 -0.160262 1.264112 3 6 0 1.589364 -0.489330 1.637339 4 6 0 2.588614 0.602741 1.247958 5 1 0 3.611540 0.317198 1.505327 6 1 0 2.566295 0.808572 0.174053 7 1 0 2.363728 1.538009 1.767564 8 1 0 -1.210860 -0.312213 -0.455651 9 1 0 0.494370 -0.205271 -0.893966 10 1 0 -0.153237 -1.710014 -0.233821 11 1 0 1.874791 -1.442624 1.179148 12 1 0 1.656361 -0.643670 2.719527 13 6 0 -0.855362 -0.786594 2.261298 14 1 0 -1.891618 -0.562753 1.993857 15 1 0 -0.747266 -1.875851 2.282037 16 1 0 -0.683115 -0.416864 3.275446 17 1 0 0.004199 0.928551 1.312733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533776 0.000000 3 C 2.543181 1.544301 0.000000 4 C 3.358136 2.576801 1.530600 0.000000 5 H 4.267514 3.524945 2.181079 1.092772 0.000000 6 H 3.134417 2.841650 2.186356 1.093680 1.762462 7 H 3.868697 2.852833 2.174097 1.093293 1.765271 8 H 1.093176 2.184416 3.500463 4.263265 5.243771 9 H 1.093365 2.189516 2.772582 3.102673 3.968164 10 H 1.094341 2.173547 2.833367 3.881012 4.616034 11 H 2.606827 2.169096 1.095526 2.167440 2.493925 12 H 3.429364 2.165542 1.095189 2.141997 2.494048 13 C 2.514367 1.533796 2.540546 3.849425 4.662945 14 H 2.738085 2.184272 3.499962 4.689053 5.594437 15 H 2.800865 2.178186 2.792476 4.282620 4.940844 16 H 3.476012 2.183638 2.802286 3.981772 4.702790 17 H 2.147559 1.096841 2.151396 2.605676 3.663844 6 7 8 9 10 6 H 0.000000 7 H 1.764196 0.000000 8 H 3.989936 4.598227 0.000000 9 H 2.541932 3.690158 1.763906 0.000000 10 H 3.729007 4.570592 1.766812 1.766193 0.000000 11 H 2.560524 3.077250 3.670374 2.781081 2.486137 12 H 3.068619 2.483208 4.290988 3.820962 3.624086 13 C 4.313801 4.001261 2.780868 3.480718 2.751600 14 H 5.006517 4.751040 2.554661 3.763011 3.049709 15 H 4.757039 4.647301 3.186663 3.797301 2.590350 16 H 4.656071 3.921542 3.769689 4.337653 3.777295 17 H 2.806301 2.479050 2.478517 2.528901 3.062457 11 12 13 14 15 11 H 0.000000 12 H 1.748945 0.000000 13 C 3.009179 2.557177 0.000000 14 H 3.952691 3.622334 1.093369 0.000000 15 H 2.877366 2.736255 1.094805 1.765451 0.000000 16 H 3.462591 2.415292 1.093099 1.767550 1.766244 17 H 3.023150 2.679662 2.140173 2.506399 3.060869 16 17 16 H 0.000000 17 H 2.476850 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1128304 3.2646713 2.5481577 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5148159175 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.51D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000065 -0.000619 -0.000150 Rot= 1.000000 0.000068 0.000052 -0.000072 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831977213 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735154 0.002209164 -0.000984659 2 6 -0.000874466 -0.003485046 0.000376858 3 6 -0.000187562 0.002393451 0.002874034 4 6 0.000306539 -0.001117250 -0.002264227 5 1 0.000007115 0.000001678 -0.000006969 6 1 0.000007025 0.000002847 -0.000016707 7 1 0.000006157 -0.000005604 -0.000006184 8 1 0.000000543 -0.000002393 0.000007676 9 1 -0.000007389 0.000009205 0.000026036 10 1 -0.000001670 0.000003912 0.000019666 11 1 -0.000004661 -0.000007753 0.000001049 12 1 -0.000005986 -0.000009506 0.000003479 13 6 0.000034313 0.000026561 -0.000048484 14 1 -0.000006903 -0.000002850 0.000007060 15 1 -0.000002274 -0.000011189 0.000009898 16 1 -0.000007973 -0.000006299 0.000006862 17 1 0.000002038 0.000001073 -0.000005389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485046 RMS 0.000884976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264247 RMS 0.000433582 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 23 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.44D-06 DEPred=-1.38D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.0735D+00 4.9318D-02 Trust test= 1.04D+00 RLast= 1.64D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00219 0.00257 0.00324 0.01425 0.03675 Eigenvalues --- 0.04216 0.04572 0.04836 0.05093 0.05274 Eigenvalues --- 0.05398 0.05426 0.05495 0.05541 0.07963 Eigenvalues --- 0.11244 0.12280 0.12467 0.13532 0.14493 Eigenvalues --- 0.14821 0.15544 0.16055 0.16361 0.16679 Eigenvalues --- 0.17684 0.18723 0.22426 0.27786 0.28050 Eigenvalues --- 0.29422 0.30855 0.34159 0.34381 0.34444 Eigenvalues --- 0.34528 0.34745 0.34815 0.34863 0.35107 Eigenvalues --- 0.35187 0.35413 0.35525 0.356531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.07067912D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95013 0.04987 Iteration 1 RMS(Cart)= 0.00020797 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 0.00004 -0.00004 0.00024 0.00020 2.89861 R2 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06580 R3 2.06616 -0.00002 0.00002 -0.00009 -0.00007 2.06609 R4 2.06800 -0.00001 -0.00001 -0.00001 -0.00002 2.06799 R5 2.91831 -0.00000 -0.00002 0.00005 0.00002 2.91833 R6 2.89846 -0.00003 0.00004 -0.00017 -0.00013 2.89833 R7 2.07273 0.00000 -0.00001 0.00001 0.00000 2.07273 R8 2.89241 -0.00000 0.00003 -0.00005 -0.00002 2.89239 R9 2.07024 0.00001 -0.00000 0.00002 0.00002 2.07026 R10 2.06961 0.00000 0.00001 -0.00000 0.00000 2.06961 R11 2.06504 0.00000 -0.00002 0.00004 0.00002 2.06506 R12 2.06676 0.00002 -0.00000 0.00005 0.00005 2.06680 R13 2.06602 -0.00001 -0.00000 -0.00002 -0.00002 2.06600 R14 2.06617 0.00000 0.00001 0.00000 0.00001 2.06618 R15 2.06888 0.00001 -0.00001 0.00005 0.00004 2.06892 R16 2.06566 0.00000 -0.00001 0.00003 0.00001 2.06567 A1 1.94449 -0.00000 0.00002 -0.00003 -0.00002 1.94447 A2 1.95144 -0.00002 0.00003 -0.00020 -0.00017 1.95128 A3 1.92815 -0.00002 0.00002 -0.00015 -0.00013 1.92802 A4 1.87713 0.00001 -0.00005 0.00016 0.00011 1.87724 A5 1.88041 0.00001 0.00003 -0.00001 0.00002 1.88043 A6 1.87922 0.00002 -0.00004 0.00024 0.00020 1.87942 A7 1.94474 -0.00029 0.00001 -0.00019 -0.00017 1.94456 A8 1.92164 0.00101 -0.00006 0.00005 -0.00001 1.92162 A9 1.89020 -0.00075 0.00006 -0.00007 -0.00001 1.89019 A10 1.94168 -0.00003 -0.00002 0.00005 0.00003 1.94171 A11 1.88301 0.00001 0.00002 0.00005 0.00007 1.88308 A12 1.88027 0.00001 -0.00001 0.00012 0.00011 1.88038 A13 1.98724 0.00001 0.00000 0.00000 0.00000 1.98725 A14 1.90814 0.00003 0.00003 -0.00012 -0.00010 1.90804 A15 1.90366 -0.00003 -0.00003 0.00003 0.00001 1.90367 A16 1.92236 -0.00092 0.00005 -0.00003 0.00002 1.92238 A17 1.88808 0.00094 -0.00004 0.00016 0.00011 1.88819 A18 1.84908 -0.00001 -0.00001 -0.00003 -0.00004 1.84904 A19 1.94418 0.00001 -0.00002 0.00005 0.00004 1.94422 A20 1.95062 0.00000 -0.00001 0.00003 0.00003 1.95064 A21 1.93389 0.00001 -0.00003 0.00011 0.00008 1.93397 A22 1.87501 -0.00001 0.00002 -0.00013 -0.00011 1.87489 A23 1.87984 -0.00000 0.00001 -0.00003 -0.00002 1.87982 A24 1.87704 -0.00000 0.00003 -0.00005 -0.00002 1.87702 A25 1.94406 0.00001 -0.00001 0.00008 0.00007 1.94413 A26 1.93407 0.00001 -0.00000 0.00006 0.00005 1.93413 A27 1.94346 0.00001 -0.00003 0.00012 0.00008 1.94354 A28 1.87748 -0.00001 -0.00001 -0.00002 -0.00003 1.87745 A29 1.88287 -0.00001 0.00001 -0.00009 -0.00008 1.88280 A30 1.87905 -0.00001 0.00004 -0.00016 -0.00012 1.87893 D1 -3.05839 0.00037 -0.00021 -0.00026 -0.00048 -3.05887 D2 1.06177 -0.00012 -0.00016 -0.00023 -0.00038 1.06138 D3 -0.98999 -0.00026 -0.00015 -0.00035 -0.00050 -0.99049 D4 -0.95728 0.00037 -0.00025 -0.00021 -0.00046 -0.95775 D5 -3.12031 -0.00012 -0.00020 -0.00017 -0.00037 -3.12068 D6 1.11112 -0.00026 -0.00019 -0.00030 -0.00049 1.11063 D7 1.13529 0.00037 -0.00027 -0.00013 -0.00041 1.13488 D8 -1.02774 -0.00011 -0.00021 -0.00010 -0.00031 -1.02805 D9 -3.07950 -0.00026 -0.00020 -0.00022 -0.00043 -3.07992 D10 1.53589 -0.00226 -0.00000 0.00000 -0.00000 1.53589 D11 -0.62230 -0.00109 -0.00008 0.00013 0.00005 -0.62225 D12 -2.63680 -0.00108 -0.00007 0.00022 0.00015 -2.63665 D13 -2.59566 -0.00118 -0.00008 -0.00004 -0.00012 -2.59578 D14 1.52935 -0.00001 -0.00017 0.00009 -0.00007 1.52927 D15 -0.48516 0.00000 -0.00016 0.00019 0.00003 -0.48513 D16 -0.53682 -0.00118 -0.00009 0.00016 0.00007 -0.53674 D17 -2.69500 -0.00001 -0.00018 0.00029 0.00012 -2.69488 D18 1.57368 0.00001 -0.00017 0.00039 0.00022 1.57390 D19 -0.96756 0.00022 0.00006 -0.00009 -0.00003 -0.96759 D20 1.12191 0.00022 0.00004 -0.00002 0.00002 1.12193 D21 -3.07022 0.00022 0.00007 -0.00011 -0.00004 -3.07025 D22 -3.13236 -0.00011 0.00010 0.00008 0.00019 -3.13218 D23 -1.04288 -0.00011 0.00008 0.00015 0.00023 -1.04265 D24 1.04817 -0.00011 0.00011 0.00006 0.00017 1.04835 D25 1.09033 -0.00011 0.00010 -0.00008 0.00002 1.09035 D26 -3.10338 -0.00011 0.00008 -0.00001 0.00006 -3.10331 D27 -1.01232 -0.00011 0.00011 -0.00010 0.00001 -1.01231 D28 -3.11459 0.00044 -0.00011 0.00029 0.00017 -3.11442 D29 -1.01698 0.00043 -0.00011 0.00018 0.00007 -1.01691 D30 1.07618 0.00044 -0.00010 0.00022 0.00012 1.07630 D31 -0.96414 -0.00022 -0.00004 0.00010 0.00006 -0.96408 D32 1.13348 -0.00023 -0.00004 -0.00001 -0.00004 1.13344 D33 -3.05655 -0.00023 -0.00003 0.00003 0.00001 -3.05654 D34 1.04941 -0.00021 -0.00005 0.00013 0.00008 1.04950 D35 -3.13616 -0.00021 -0.00004 0.00003 -0.00002 -3.13618 D36 -1.04300 -0.00021 -0.00004 0.00006 0.00003 -1.04297 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-2.920744D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5443 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5338 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.411 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8095 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.475 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5516 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7395 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6711 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4252 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 110.1016 -DE/DX = 0.001 ! ! A9 A(1,2,17) 108.3004 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 111.2501 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.8884 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.7318 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8607 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.3286 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.0717 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.1433 -DE/DX = -0.0009 ! ! A17 A(4,3,12) 108.1792 -DE/DX = 0.0009 ! ! A18 A(11,3,12) 105.9445 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3933 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7622 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8038 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.43 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7069 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5464 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3863 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8141 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3519 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5717 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8806 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6615 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.2329 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) 60.8348 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -56.7223 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -54.8482 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) -178.7805 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 63.6623 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 65.0473 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -58.885 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -176.4422 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 87.9999 -DE/DX = -0.0023 ! ! D11 D(1,2,3,11) -35.655 -DE/DX = -0.0011 ! ! D12 D(1,2,3,12) -151.0774 -DE/DX = -0.0011 ! ! D13 D(13,2,3,4) -148.7201 -DE/DX = -0.0012 ! ! D14 D(13,2,3,11) 87.625 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -27.7973 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -30.7573 -DE/DX = -0.0012 ! ! D17 D(17,2,3,11) -154.4121 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 90.1655 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.4373 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 64.2808 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -175.9106 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) -179.471 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -59.7529 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 60.0557 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 62.4716 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -177.8103 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -58.0017 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -178.4531 -DE/DX = 0.0004 ! ! D29 D(2,3,4,6) -58.2686 -DE/DX = 0.0004 ! ! D30 D(2,3,4,7) 61.6605 -DE/DX = 0.0004 ! ! D31 D(11,3,4,5) -55.2409 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 64.9436 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -175.1274 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 60.1269 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) -179.6886 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -59.7596 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01013688 RMS(Int)= 0.00629794 Iteration 2 RMS(Cart)= 0.00006069 RMS(Int)= 0.00629782 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00629782 Iteration 1 RMS(Cart)= 0.00674562 RMS(Int)= 0.00420221 Iteration 2 RMS(Cart)= 0.00449294 RMS(Int)= 0.00464534 Iteration 3 RMS(Cart)= 0.00299424 RMS(Int)= 0.00534385 Iteration 4 RMS(Cart)= 0.00199625 RMS(Int)= 0.00592911 Iteration 5 RMS(Cart)= 0.00133126 RMS(Int)= 0.00635776 Iteration 6 RMS(Cart)= 0.00088796 RMS(Int)= 0.00665734 Iteration 7 RMS(Cart)= 0.00059235 RMS(Int)= 0.00686246 Iteration 8 RMS(Cart)= 0.00039518 RMS(Int)= 0.00700142 Iteration 9 RMS(Cart)= 0.00026366 RMS(Int)= 0.00709503 Iteration 10 RMS(Cart)= 0.00017591 RMS(Int)= 0.00715787 Iteration 11 RMS(Cart)= 0.00011737 RMS(Int)= 0.00719996 Iteration 12 RMS(Cart)= 0.00007832 RMS(Int)= 0.00722811 Iteration 13 RMS(Cart)= 0.00005226 RMS(Int)= 0.00724693 Iteration 14 RMS(Cart)= 0.00003487 RMS(Int)= 0.00725950 Iteration 15 RMS(Cart)= 0.00002327 RMS(Int)= 0.00726789 Iteration 16 RMS(Cart)= 0.00001552 RMS(Int)= 0.00727350 Iteration 17 RMS(Cart)= 0.00001036 RMS(Int)= 0.00727724 Iteration 18 RMS(Cart)= 0.00000691 RMS(Int)= 0.00727973 Iteration 19 RMS(Cart)= 0.00000461 RMS(Int)= 0.00728140 Iteration 20 RMS(Cart)= 0.00000308 RMS(Int)= 0.00728251 Iteration 21 RMS(Cart)= 0.00000205 RMS(Int)= 0.00728325 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00728375 Iteration 23 RMS(Cart)= 0.00000091 RMS(Int)= 0.00728408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227619 -0.640804 -0.158426 2 6 0 0.138176 -0.152199 1.248861 3 6 0 1.599068 -0.493390 1.615337 4 6 0 2.597684 0.614622 1.271840 5 1 0 3.618609 0.326596 1.534394 6 1 0 2.588677 0.852001 0.204194 7 1 0 2.361046 1.533076 1.815713 8 1 0 -1.238787 -0.332999 -0.437437 9 1 0 0.457186 -0.248597 -0.915192 10 1 0 -0.186321 -1.733304 -0.206983 11 1 0 1.874589 -1.446957 1.151649 12 1 0 1.669681 -0.652631 2.696587 13 6 0 -0.846591 -0.774844 2.246293 14 1 0 -1.882013 -0.545016 1.980680 15 1 0 -0.744354 -1.864723 2.265168 16 1 0 -0.671053 -0.407784 3.260855 17 1 0 0.023456 0.937335 1.302022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533949 0.000000 3 C 2.550442 1.544319 0.000000 4 C 3.406478 2.576377 1.530658 0.000000 5 H 4.312189 3.524796 2.181163 1.092786 0.000000 6 H 3.208035 2.846876 2.186488 1.093754 1.762454 7 H 3.914610 2.846511 2.174241 1.093322 1.765275 8 H 1.093184 2.184563 3.506141 4.305592 5.283699 9 H 1.093379 2.189563 2.787004 3.179620 4.040534 10 H 1.094358 2.173631 2.836520 3.930694 4.664019 11 H 2.604892 2.168174 1.095540 2.188017 2.516662 12 H 3.427972 2.166067 1.095192 2.120619 2.471416 13 C 2.486718 1.533728 2.541372 3.839688 4.653813 14 H 2.705914 2.184268 3.500581 4.681335 5.587103 15 H 2.763838 2.178182 2.791856 4.278208 4.936735 16 H 3.455781 2.183643 2.805086 3.960573 4.682006 17 H 2.164826 1.096846 2.151208 2.594553 3.654056 6 7 8 9 10 6 H 0.000000 7 H 1.764277 0.000000 8 H 4.057758 4.638720 0.000000 9 H 2.647187 3.775829 1.764000 0.000000 10 H 3.814903 4.609731 1.766819 1.766357 0.000000 11 H 2.587045 3.091636 3.668679 2.777936 2.485000 12 H 3.052949 2.455858 4.287593 3.831231 3.611553 13 C 4.314842 3.975026 2.747990 3.460022 2.715357 14 H 5.009454 4.727497 2.511172 3.734407 3.012187 15 H 4.768365 4.624993 3.145586 3.764339 2.537755 16 H 4.642853 3.879304 3.742363 4.328699 3.744044 17 H 2.791571 2.466397 2.496542 2.551587 3.074641 11 12 13 14 15 11 H 0.000000 12 H 1.749221 0.000000 13 C 3.009120 2.559165 0.000000 14 H 3.951310 3.624725 1.093375 0.000000 15 H 2.876337 2.735481 1.094826 1.765454 0.000000 16 H 3.465389 2.420203 1.093108 1.767514 1.766193 17 H 3.022276 2.680086 2.140137 2.507739 3.060835 16 17 16 H 0.000000 17 H 2.475624 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1806785 3.2347067 2.5452776 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4863962692 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.57D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004389 -0.001627 -0.007012 Rot= 1.000000 0.000577 0.000269 -0.000116 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.831170498 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003115542 0.004967655 -0.002843824 2 6 -0.003537145 -0.006959374 0.001459273 3 6 -0.000836116 0.003985559 0.006120735 4 6 0.000955712 -0.002320606 -0.005400310 5 1 0.000020958 -0.000003839 -0.000006930 6 1 0.000239545 0.000344431 -0.000183492 7 1 -0.000300500 -0.000394808 0.000069774 8 1 0.000132119 0.000054534 0.000095482 9 1 0.000009485 -0.000125042 -0.000552871 10 1 0.000153292 0.000258606 0.000333209 11 1 0.001646477 0.001383211 -0.000753384 12 1 -0.001557247 -0.001788751 0.000231145 13 6 0.000481592 0.001004088 0.002859432 14 1 0.000087796 0.000053517 -0.000006035 15 1 0.000104774 0.000121597 -0.000024607 16 1 -0.000265289 -0.000171437 0.000370563 17 1 -0.000450996 -0.000409339 -0.001768161 ------------------------------------------------------------------- Cartesian Forces: Max 0.006959374 RMS 0.002077544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422014 RMS 0.001259974 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 24 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00219 0.00257 0.00324 0.01422 0.03702 Eigenvalues --- 0.04202 0.04506 0.04883 0.05094 0.05275 Eigenvalues --- 0.05396 0.05425 0.05497 0.05542 0.07958 Eigenvalues --- 0.11273 0.12295 0.12467 0.13535 0.14477 Eigenvalues --- 0.14809 0.15521 0.16056 0.16361 0.16680 Eigenvalues --- 0.17696 0.18676 0.22435 0.27788 0.28064 Eigenvalues --- 0.29430 0.30842 0.34159 0.34380 0.34445 Eigenvalues --- 0.34529 0.34745 0.34815 0.34864 0.35109 Eigenvalues --- 0.35185 0.35407 0.35529 0.356541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.14468625D-04 EMin= 2.19246667D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02449936 RMS(Int)= 0.00034948 Iteration 2 RMS(Cart)= 0.00038925 RMS(Int)= 0.00008250 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008250 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89874 0.00027 0.00000 0.00117 0.00117 2.89991 R2 2.06582 -0.00013 0.00000 -0.00001 -0.00001 2.06580 R3 2.06619 0.00034 0.00000 -0.00012 -0.00012 2.06607 R4 2.06804 -0.00027 0.00000 -0.00033 -0.00033 2.06770 R5 2.91834 -0.00009 0.00000 0.00312 0.00312 2.92146 R6 2.89833 0.00141 0.00000 -0.00048 -0.00048 2.89785 R7 2.07274 -0.00045 0.00000 -0.00044 -0.00044 2.07230 R8 2.89252 0.00012 0.00000 0.00001 0.00001 2.89253 R9 2.07027 -0.00047 0.00000 -0.00043 -0.00043 2.06984 R10 2.06961 0.00039 0.00000 -0.00009 -0.00009 2.06952 R11 2.06507 0.00002 0.00000 0.00016 0.00016 2.06522 R12 2.06690 0.00025 0.00000 0.00064 0.00064 2.06754 R13 2.06608 -0.00023 0.00000 -0.00037 -0.00037 2.06571 R14 2.06618 -0.00007 0.00000 0.00016 0.00016 2.06634 R15 2.06892 -0.00011 0.00000 0.00021 0.00021 2.06913 R16 2.06567 0.00024 0.00000 0.00010 0.00010 2.06577 A1 1.94447 -0.00016 0.00000 0.00075 0.00075 1.94523 A2 1.95128 0.00077 0.00000 -0.00218 -0.00218 1.94910 A3 1.92804 -0.00062 0.00000 -0.00098 -0.00099 1.92705 A4 1.87725 -0.00021 0.00000 0.00080 0.00080 1.87805 A5 1.88039 0.00029 0.00000 0.00066 0.00066 1.88105 A6 1.87943 -0.00008 0.00000 0.00110 0.00110 1.88053 A7 1.95295 -0.00214 0.00000 -0.01056 -0.01079 1.94217 A8 1.89042 0.00512 0.00000 0.02973 0.02981 1.92022 A9 1.91339 -0.00237 0.00000 -0.02256 -0.02264 1.89075 A10 1.94268 -0.00143 0.00000 0.00072 0.00073 1.94341 A11 1.88273 0.00139 0.00000 0.00212 0.00190 1.88463 A12 1.88030 -0.00064 0.00000 0.00001 0.00018 1.88048 A13 1.98666 -0.00002 0.00000 -0.00100 -0.00118 1.98548 A14 1.90686 0.00139 0.00000 0.00267 0.00245 1.90930 A15 1.90435 -0.00126 0.00000 0.00082 0.00065 1.90499 A16 1.95089 -0.00324 0.00000 -0.02761 -0.02757 1.92333 A17 1.85953 0.00328 0.00000 0.02774 0.02778 1.88731 A18 1.84948 -0.00013 0.00000 -0.00150 -0.00129 1.84819 A19 1.94421 0.00003 0.00000 0.00105 0.00105 1.94526 A20 1.95065 0.00068 0.00000 -0.00081 -0.00081 1.94984 A21 1.93399 -0.00077 0.00000 0.00012 0.00011 1.93410 A22 1.87488 -0.00022 0.00000 -0.00039 -0.00039 1.87449 A23 1.87979 0.00026 0.00000 0.00024 0.00024 1.88004 A24 1.87703 0.00003 0.00000 -0.00023 -0.00023 1.87681 A25 1.94413 -0.00017 0.00000 0.00066 0.00066 1.94479 A26 1.93412 -0.00024 0.00000 0.00025 0.00025 1.93437 A27 1.94354 0.00066 0.00000 0.00045 0.00045 1.94399 A28 1.87745 0.00013 0.00000 -0.00011 -0.00011 1.87735 A29 1.88280 -0.00021 0.00000 -0.00057 -0.00057 1.88223 A30 1.87893 -0.00019 0.00000 -0.00076 -0.00076 1.87817 D1 -3.07048 0.00042 0.00000 0.00962 0.00952 -3.06095 D2 1.06489 0.00007 0.00000 -0.00502 -0.00508 1.05981 D3 -0.98241 -0.00077 0.00000 -0.00948 -0.00932 -0.99173 D4 -0.96934 0.00057 0.00000 0.00967 0.00957 -0.95977 D5 -3.11716 0.00022 0.00000 -0.00497 -0.00503 -3.12219 D6 1.11873 -0.00062 0.00000 -0.00943 -0.00927 1.10945 D7 1.12331 0.00057 0.00000 0.00896 0.00886 1.13217 D8 -1.02451 0.00021 0.00000 -0.00569 -0.00575 -1.03025 D9 -3.07180 -0.00063 0.00000 -0.01015 -0.00999 -3.08179 D10 1.60570 -0.00542 0.00000 0.00000 0.00000 1.60570 D11 -0.58859 -0.00223 0.00000 0.03519 0.03522 -0.55337 D12 -2.60324 -0.00215 0.00000 0.03506 0.03505 -2.56819 D13 -2.55956 -0.00135 0.00000 0.03134 0.03128 -2.52828 D14 1.52934 0.00184 0.00000 0.06652 0.06650 1.59584 D15 -0.48531 0.00192 0.00000 0.06639 0.06633 -0.41898 D16 -0.50029 -0.00210 0.00000 0.03305 0.03309 -0.46719 D17 -2.69458 0.00110 0.00000 0.06824 0.06831 -2.62626 D18 1.57396 0.00117 0.00000 0.06811 0.06814 1.64210 D19 -0.97460 0.00015 0.00000 0.00636 0.00637 -0.96824 D20 1.11492 0.00004 0.00000 0.00682 0.00683 1.12175 D21 -3.07727 0.00007 0.00000 0.00632 0.00633 -3.07094 D22 -3.12863 0.00026 0.00000 -0.00123 -0.00131 -3.12994 D23 -1.03911 0.00015 0.00000 -0.00076 -0.00084 -1.03995 D24 1.05189 0.00018 0.00000 -0.00126 -0.00134 1.05055 D25 1.09382 -0.00023 0.00000 -0.00422 -0.00415 1.08966 D26 -3.09985 -0.00033 0.00000 -0.00375 -0.00369 -3.10353 D27 -1.00885 -0.00030 0.00000 -0.00425 -0.00419 -1.01304 D28 -3.12778 0.00036 0.00000 0.01602 0.01600 -3.11178 D29 -1.03027 0.00056 0.00000 0.01569 0.01567 -1.01461 D30 1.06297 0.00053 0.00000 0.01494 0.01492 1.07789 D31 -0.95698 -0.00040 0.00000 -0.00349 -0.00336 -0.96034 D32 1.14052 -0.00019 0.00000 -0.00382 -0.00369 1.13684 D33 -3.04942 -0.00022 0.00000 -0.00457 -0.00444 -3.05386 D34 1.05576 -0.00031 0.00000 -0.00341 -0.00353 1.05224 D35 -3.12992 -0.00011 0.00000 -0.00374 -0.00386 -3.13378 D36 -1.03668 -0.00014 0.00000 -0.00449 -0.00461 -1.04128 Item Value Threshold Converged? Maximum Force 0.002701 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.098593 0.001800 NO RMS Displacement 0.024518 0.001200 NO Predicted change in Energy=-3.155692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216576 -0.646747 -0.166287 2 6 0 0.131562 -0.163061 1.247835 3 6 0 1.595658 -0.500771 1.611709 4 6 0 2.587496 0.616219 1.277772 5 1 0 3.612630 0.326770 1.522074 6 1 0 2.564684 0.873413 0.214581 7 1 0 2.354784 1.523614 1.841155 8 1 0 -1.224136 -0.338488 -0.457551 9 1 0 0.478747 -0.250530 -0.911191 10 1 0 -0.173478 -1.738881 -0.217465 11 1 0 1.889780 -1.429731 1.111472 12 1 0 1.660983 -0.704804 2.685694 13 6 0 -0.848571 -0.762085 2.263738 14 1 0 -1.885218 -0.533920 2.001128 15 1 0 -0.750082 -1.851840 2.303944 16 1 0 -0.665167 -0.376076 3.269897 17 1 0 0.018335 0.927299 1.277051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534566 0.000000 3 C 2.542985 1.545971 0.000000 4 C 3.397530 2.576779 1.530662 0.000000 5 H 4.296640 3.526042 2.181980 1.092869 0.000000 6 H 3.192390 2.839362 2.186175 1.094095 1.762540 7 H 3.918186 2.853002 2.174179 1.093125 1.765339 8 H 1.093176 2.185642 3.501344 4.295503 5.268376 9 H 1.093318 2.188511 2.770403 3.160638 4.009398 10 H 1.094182 2.173330 2.829953 3.924947 4.650540 11 H 2.585047 2.171261 1.095313 2.168035 2.494414 12 H 3.415025 2.167960 1.095143 2.141442 2.495412 13 C 2.513511 1.533476 2.543163 3.831241 4.651664 14 H 2.737660 2.184579 3.502747 4.674531 5.585392 15 H 2.799807 2.178218 2.794113 4.275953 4.938716 16 H 3.475896 2.183777 2.806503 3.941196 4.674229 17 H 2.148495 1.096613 2.153910 2.587926 3.652345 6 7 8 9 10 6 H 0.000000 7 H 1.764246 0.000000 8 H 4.034305 4.643290 0.000000 9 H 2.623307 3.773925 1.764465 0.000000 10 H 3.808973 4.612364 1.767095 1.766873 0.000000 11 H 2.562104 3.077484 3.653644 2.733622 2.473596 12 H 3.068199 2.482026 4.282299 3.813348 3.586488 13 C 4.303976 3.957838 2.779550 3.479028 2.750682 14 H 4.997396 4.715575 2.553493 3.761681 3.050269 15 H 4.772852 4.609561 3.184465 3.796223 2.588965 16 H 4.618237 3.843205 3.769314 4.336565 3.776332 17 H 2.759645 2.476448 2.480886 2.527383 3.062497 11 12 13 14 15 11 H 0.000000 12 H 1.748154 0.000000 13 C 3.045001 2.545425 0.000000 14 H 3.980524 3.615712 1.093462 0.000000 15 H 2.927292 2.697157 1.094935 1.765544 0.000000 16 H 3.506670 2.420811 1.093159 1.767261 1.765829 17 H 3.014185 2.710411 2.139882 2.506584 3.060815 16 17 16 H 0.000000 17 H 2.477377 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0831198 3.2537766 2.5474571 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4110900260 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.75D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000781 -0.006580 0.000508 Rot= 0.999999 0.000933 0.000369 -0.000000 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831487728 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780769 0.002634183 -0.000637781 2 6 -0.000982306 -0.004047613 -0.000033448 3 6 -0.000279506 0.002507936 0.003307935 4 6 0.000508712 -0.001166684 -0.002693594 5 1 -0.000033712 -0.000017618 0.000046642 6 1 -0.000069145 -0.000043581 0.000119040 7 1 -0.000038331 0.000044275 0.000039551 8 1 -0.000001918 0.000018035 -0.000014215 9 1 0.000042336 -0.000060404 -0.000134997 10 1 0.000015448 -0.000019409 -0.000085004 11 1 0.000085203 0.000116487 -0.000042764 12 1 0.000000524 -0.000013820 -0.000016542 13 6 -0.000123665 -0.000048272 0.000287329 14 1 0.000041869 0.000023569 -0.000031407 15 1 0.000008664 0.000070813 -0.000062297 16 1 0.000039996 0.000028798 0.000000680 17 1 0.000005062 -0.000026695 -0.000049129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047613 RMS 0.001006770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002487613 RMS 0.000479846 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 24 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-04 DEPred=-3.16D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.0735D+00 4.9638D-01 Trust test= 1.01D+00 RLast= 1.65D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00257 0.00324 0.01415 0.03664 Eigenvalues --- 0.04218 0.04584 0.04835 0.05093 0.05283 Eigenvalues --- 0.05403 0.05423 0.05491 0.05538 0.07962 Eigenvalues --- 0.11135 0.12290 0.12466 0.13682 0.14474 Eigenvalues --- 0.14877 0.15523 0.16051 0.16357 0.16647 Eigenvalues --- 0.17635 0.18665 0.22425 0.27876 0.28028 Eigenvalues --- 0.29386 0.30853 0.34142 0.34381 0.34448 Eigenvalues --- 0.34524 0.34746 0.34819 0.34870 0.35107 Eigenvalues --- 0.35186 0.35407 0.35525 0.356721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.04555308D-06 EMin= 2.19231728D-03 Quartic linear search produced a step of 0.03740. Iteration 1 RMS(Cart)= 0.00220575 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89991 -0.00020 0.00004 -0.00106 -0.00102 2.89889 R2 2.06580 0.00001 -0.00000 0.00001 0.00000 2.06581 R3 2.06607 0.00010 -0.00000 0.00034 0.00034 2.06641 R4 2.06770 0.00002 -0.00001 0.00012 0.00011 2.06781 R5 2.92146 0.00003 0.00012 -0.00020 -0.00009 2.92138 R6 2.89785 0.00012 -0.00002 0.00035 0.00033 2.89818 R7 2.07230 -0.00003 -0.00002 0.00003 0.00002 2.07232 R8 2.89253 -0.00008 0.00000 -0.00031 -0.00031 2.89222 R9 2.06984 -0.00006 -0.00002 -0.00006 -0.00007 2.06977 R10 2.06952 -0.00001 -0.00000 -0.00005 -0.00005 2.06947 R11 2.06522 -0.00002 0.00001 -0.00010 -0.00010 2.06513 R12 2.06754 -0.00012 0.00002 -0.00036 -0.00033 2.06721 R13 2.06571 0.00006 -0.00001 0.00020 0.00018 2.06589 R14 2.06634 -0.00003 0.00001 -0.00006 -0.00005 2.06629 R15 2.06913 -0.00007 0.00001 -0.00022 -0.00021 2.06892 R16 2.06577 0.00002 0.00000 -0.00000 -0.00000 2.06577 A1 1.94523 -0.00003 0.00003 -0.00027 -0.00024 1.94498 A2 1.94910 0.00013 -0.00008 0.00075 0.00067 1.94976 A3 1.92705 0.00008 -0.00004 0.00083 0.00079 1.92784 A4 1.87805 -0.00005 0.00003 -0.00035 -0.00032 1.87774 A5 1.88105 -0.00002 0.00002 -0.00005 -0.00002 1.88103 A6 1.88053 -0.00012 0.00004 -0.00099 -0.00095 1.87958 A7 1.94217 -0.00017 -0.00040 0.00188 0.00147 1.94364 A8 1.92022 0.00117 0.00111 0.00037 0.00148 1.92171 A9 1.89075 -0.00090 -0.00085 -0.00055 -0.00140 1.88935 A10 1.94341 -0.00014 0.00003 0.00011 0.00013 1.94354 A11 1.88463 -0.00002 0.00007 -0.00118 -0.00112 1.88352 A12 1.88048 0.00001 0.00001 -0.00077 -0.00075 1.87973 A13 1.98548 0.00007 -0.00004 0.00007 0.00002 1.98551 A14 1.90930 0.00009 0.00009 0.00043 0.00051 1.90982 A15 1.90499 -0.00005 0.00002 0.00018 0.00020 1.90519 A16 1.92333 -0.00110 -0.00103 -0.00058 -0.00161 1.92171 A17 1.88731 0.00099 0.00104 -0.00030 0.00074 1.88805 A18 1.84819 0.00001 -0.00005 0.00021 0.00017 1.84836 A19 1.94526 -0.00003 0.00004 -0.00020 -0.00016 1.94510 A20 1.94984 -0.00007 -0.00003 -0.00078 -0.00081 1.94904 A21 1.93410 -0.00002 0.00000 -0.00005 -0.00004 1.93406 A22 1.87449 0.00008 -0.00001 0.00082 0.00080 1.87529 A23 1.88004 0.00003 0.00001 0.00015 0.00016 1.88019 A24 1.87681 0.00003 -0.00001 0.00012 0.00011 1.87692 A25 1.94479 -0.00005 0.00002 -0.00039 -0.00037 1.94442 A26 1.93437 -0.00005 0.00001 -0.00025 -0.00024 1.93413 A27 1.94399 -0.00004 0.00002 -0.00043 -0.00041 1.94358 A28 1.87735 0.00005 -0.00000 0.00014 0.00014 1.87748 A29 1.88223 0.00005 -0.00002 0.00037 0.00035 1.88258 A30 1.87817 0.00006 -0.00003 0.00062 0.00059 1.87876 D1 -3.06095 0.00041 0.00036 0.00360 0.00395 -3.05700 D2 1.05981 -0.00012 -0.00019 0.00188 0.00169 1.06149 D3 -0.99173 -0.00027 -0.00035 0.00292 0.00258 -0.98915 D4 -0.95977 0.00042 0.00036 0.00349 0.00384 -0.95593 D5 -3.12219 -0.00011 -0.00019 0.00176 0.00157 -3.12062 D6 1.10945 -0.00026 -0.00035 0.00280 0.00246 1.11192 D7 1.13217 0.00041 0.00033 0.00329 0.00362 1.13578 D8 -1.03025 -0.00012 -0.00021 0.00157 0.00135 -1.02891 D9 -3.08179 -0.00027 -0.00037 0.00260 0.00224 -3.07955 D10 1.60570 -0.00249 0.00000 0.00000 0.00000 1.60570 D11 -0.55337 -0.00117 0.00132 0.00038 0.00170 -0.55167 D12 -2.56819 -0.00121 0.00131 -0.00020 0.00111 -2.56708 D13 -2.52828 -0.00120 0.00117 0.00191 0.00308 -2.52520 D14 1.59584 0.00012 0.00249 0.00230 0.00478 1.60062 D15 -0.41898 0.00008 0.00248 0.00171 0.00419 -0.41479 D16 -0.46719 -0.00128 0.00124 0.00031 0.00155 -0.46564 D17 -2.62626 0.00004 0.00256 0.00069 0.00325 -2.62301 D18 1.64210 0.00000 0.00255 0.00011 0.00266 1.64476 D19 -0.96824 0.00031 0.00024 -0.00163 -0.00139 -0.96963 D20 1.12175 0.00029 0.00026 -0.00188 -0.00162 1.12013 D21 -3.07094 0.00031 0.00024 -0.00154 -0.00130 -3.07224 D22 -3.12994 -0.00021 -0.00005 -0.00438 -0.00444 -3.13437 D23 -1.03995 -0.00022 -0.00003 -0.00463 -0.00467 -1.04462 D24 1.05055 -0.00021 -0.00005 -0.00429 -0.00435 1.04620 D25 1.08966 -0.00011 -0.00016 -0.00253 -0.00269 1.08698 D26 -3.10353 -0.00013 -0.00014 -0.00278 -0.00292 -3.10645 D27 -1.01304 -0.00011 -0.00016 -0.00244 -0.00260 -1.01563 D28 -3.11178 0.00045 0.00060 0.00015 0.00075 -3.11102 D29 -1.01461 0.00047 0.00059 0.00053 0.00111 -1.01349 D30 1.07789 0.00045 0.00056 0.00013 0.00069 1.07858 D31 -0.96034 -0.00023 -0.00013 0.00032 0.00020 -0.96013 D32 1.13684 -0.00021 -0.00014 0.00069 0.00056 1.13740 D33 -3.05386 -0.00023 -0.00017 0.00030 0.00014 -3.05372 D34 1.05224 -0.00025 -0.00013 0.00009 -0.00005 1.05219 D35 -3.13378 -0.00022 -0.00014 0.00046 0.00031 -3.13346 D36 -1.04128 -0.00024 -0.00017 0.00007 -0.00011 -1.04139 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.006367 0.001800 NO RMS Displacement 0.002206 0.001200 NO Predicted change in Energy=-1.916571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216731 -0.647673 -0.166811 2 6 0 0.131893 -0.164954 1.246938 3 6 0 1.596097 -0.501060 1.611666 4 6 0 2.586780 0.617034 1.278740 5 1 0 3.612061 0.328252 1.522983 6 1 0 2.562962 0.874622 0.215847 7 1 0 2.353023 1.523845 1.842819 8 1 0 -1.223207 -0.336291 -0.458508 9 1 0 0.479926 -0.253900 -0.912025 10 1 0 -0.176799 -1.739953 -0.218687 11 1 0 1.892680 -1.428541 1.110224 12 1 0 1.660959 -0.706461 2.685390 13 6 0 -0.848234 -0.761711 2.264447 14 1 0 -1.884563 -0.530626 2.003259 15 1 0 -0.752477 -1.851623 2.303931 16 1 0 -0.661910 -0.376054 3.270204 17 1 0 0.018972 0.925474 1.275139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534029 0.000000 3 C 2.543782 1.545926 0.000000 4 C 3.398349 2.576623 1.530498 0.000000 5 H 4.297381 3.525765 2.181681 1.092818 0.000000 6 H 3.192257 2.837951 2.185324 1.093920 1.762877 7 H 3.918895 2.853162 2.174076 1.093222 1.765479 8 H 1.093179 2.184995 3.501607 4.294516 5.267613 9 H 1.093496 2.188644 2.770550 3.161773 4.009793 10 H 1.094240 2.173470 2.833410 3.928746 4.654713 11 H 2.586540 2.171569 1.095275 2.166690 2.492581 12 H 3.415293 2.168044 1.095116 2.141832 2.495720 13 C 2.514520 1.533653 2.543387 3.830388 4.651023 14 H 2.739447 2.184453 3.502745 4.672790 5.584015 15 H 2.800194 2.178118 2.796257 4.277373 4.940742 16 H 3.476353 2.183641 2.804455 3.937783 4.670723 17 H 2.146991 1.096622 2.153038 2.586269 3.650807 6 7 8 9 10 6 H 0.000000 7 H 1.764257 0.000000 8 H 4.031891 4.641728 0.000000 9 H 2.623870 3.775981 1.764406 0.000000 10 H 3.811970 4.615429 1.767131 1.766454 0.000000 11 H 2.560029 3.076555 3.655501 2.732242 2.479058 12 H 3.067910 2.482567 4.282469 3.813272 3.588750 13 C 4.302395 3.955954 2.781379 3.480209 2.752042 14 H 4.995002 4.712083 2.556454 3.763811 3.052208 15 H 4.773327 4.609830 3.185732 3.796566 2.589880 16 H 4.614443 3.838862 3.770932 4.337021 3.777289 17 H 2.756188 2.475500 2.478022 2.527269 3.061755 11 12 13 14 15 11 H 0.000000 12 H 1.748211 0.000000 13 C 3.047868 2.544856 0.000000 14 H 3.983884 3.614824 1.093434 0.000000 15 H 2.932711 2.698441 1.094823 1.765518 0.000000 16 H 3.507017 2.418035 1.093158 1.767462 1.766122 17 H 3.013198 2.710745 2.139478 2.504762 3.060362 16 17 16 H 0.000000 17 H 2.477470 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0783508 3.2544169 2.5472412 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4093583257 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.76D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000112 -0.000890 -0.000091 Rot= 1.000000 0.000054 0.000032 -0.000083 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831489773 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794329 0.002369766 -0.000885162 2 6 -0.000920952 -0.003597743 0.000262048 3 6 -0.000230987 0.002276579 0.003139503 4 6 0.000400822 -0.001046452 -0.002494106 5 1 0.000000969 0.000002399 0.000012218 6 1 0.000005254 0.000006931 0.000025106 7 1 -0.000001599 0.000018043 0.000000145 8 1 -0.000015291 -0.000012820 -0.000012113 9 1 -0.000001808 -0.000017722 -0.000005338 10 1 -0.000004223 -0.000018194 -0.000035888 11 1 -0.000001972 0.000007645 -0.000014171 12 1 0.000016599 0.000003823 -0.000022192 13 6 -0.000061709 -0.000020087 0.000051488 14 1 0.000014305 0.000006478 -0.000010582 15 1 0.000006351 0.000002880 -0.000003039 16 1 0.000009358 0.000003814 -0.000016098 17 1 -0.000009446 0.000014663 0.000008181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003597743 RMS 0.000923257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002363050 RMS 0.000452608 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 24 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.04D-06 DEPred=-1.92D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.0735D+00 4.7606D-02 Trust test= 1.07D+00 RLast= 1.59D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00220 0.00257 0.00331 0.01361 0.03669 Eigenvalues --- 0.04207 0.04517 0.04842 0.05101 0.05259 Eigenvalues --- 0.05404 0.05432 0.05490 0.05540 0.07912 Eigenvalues --- 0.11215 0.12288 0.12497 0.13282 0.14445 Eigenvalues --- 0.14732 0.15651 0.16053 0.16348 0.16516 Eigenvalues --- 0.17658 0.18735 0.22474 0.27684 0.28364 Eigenvalues --- 0.29211 0.30809 0.34304 0.34379 0.34436 Eigenvalues --- 0.34527 0.34725 0.34770 0.34857 0.35107 Eigenvalues --- 0.35180 0.35476 0.35521 0.355731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.58158019D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01042 -0.01042 Iteration 1 RMS(Cart)= 0.00040276 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89889 -0.00004 -0.00001 -0.00022 -0.00023 2.89866 R2 2.06581 0.00001 0.00000 0.00004 0.00004 2.06585 R3 2.06641 -0.00000 0.00000 0.00001 0.00001 2.06642 R4 2.06781 0.00002 0.00000 0.00006 0.00007 2.06788 R5 2.92138 0.00006 -0.00000 0.00016 0.00016 2.92153 R6 2.89818 0.00004 0.00000 0.00014 0.00015 2.89833 R7 2.07232 0.00002 0.00000 0.00005 0.00005 2.07237 R8 2.89222 0.00005 -0.00000 0.00021 0.00021 2.89243 R9 2.06977 -0.00000 -0.00000 0.00001 0.00001 2.06978 R10 2.06947 -0.00002 -0.00000 -0.00007 -0.00007 2.06940 R11 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R12 2.06721 -0.00002 -0.00000 -0.00007 -0.00008 2.06713 R13 2.06589 0.00001 0.00000 0.00005 0.00005 2.06594 R14 2.06629 -0.00001 -0.00000 -0.00003 -0.00003 2.06626 R15 2.06892 -0.00000 -0.00000 -0.00001 -0.00002 2.06890 R16 2.06577 -0.00001 -0.00000 -0.00004 -0.00004 2.06573 A1 1.94498 0.00001 -0.00000 0.00010 0.00009 1.94508 A2 1.94976 0.00001 0.00001 0.00009 0.00010 1.94986 A3 1.92784 0.00004 0.00001 0.00030 0.00031 1.92815 A4 1.87774 -0.00001 -0.00000 -0.00005 -0.00005 1.87769 A5 1.88103 -0.00003 -0.00000 -0.00018 -0.00018 1.88084 A6 1.87958 -0.00003 -0.00001 -0.00028 -0.00029 1.87929 A7 1.94364 -0.00028 0.00002 0.00011 0.00013 1.94377 A8 1.92171 0.00105 0.00002 0.00006 0.00008 1.92179 A9 1.88935 -0.00079 -0.00001 -0.00003 -0.00004 1.88931 A10 1.94354 -0.00003 0.00000 0.00008 0.00008 1.94362 A11 1.88352 0.00000 -0.00001 -0.00005 -0.00006 1.88345 A12 1.87973 0.00000 -0.00001 -0.00019 -0.00020 1.87953 A13 1.98551 0.00003 0.00000 0.00005 0.00006 1.98556 A14 1.90982 0.00003 0.00001 -0.00011 -0.00011 1.90971 A15 1.90519 -0.00002 0.00000 0.00018 0.00018 1.90537 A16 1.92171 -0.00098 -0.00002 -0.00017 -0.00019 1.92152 A17 1.88805 0.00096 0.00001 -0.00000 0.00001 1.88806 A18 1.84836 -0.00000 0.00000 0.00006 0.00006 1.84842 A19 1.94510 -0.00001 -0.00000 -0.00006 -0.00006 1.94504 A20 1.94904 0.00002 -0.00001 0.00011 0.00010 1.94914 A21 1.93406 0.00001 -0.00000 0.00002 0.00002 1.93408 A22 1.87529 -0.00000 0.00001 0.00009 0.00009 1.87539 A23 1.88019 -0.00000 0.00000 -0.00006 -0.00006 1.88013 A24 1.87692 -0.00001 0.00000 -0.00010 -0.00010 1.87683 A25 1.94442 -0.00002 -0.00000 -0.00015 -0.00015 1.94427 A26 1.93413 -0.00000 -0.00000 0.00001 0.00001 1.93414 A27 1.94358 -0.00002 -0.00000 -0.00013 -0.00014 1.94344 A28 1.87748 0.00001 0.00000 0.00009 0.00010 1.87758 A29 1.88258 0.00002 0.00000 0.00009 0.00010 1.88268 A30 1.87876 0.00001 0.00001 0.00010 0.00010 1.87886 D1 -3.05700 0.00039 0.00004 -0.00027 -0.00023 -3.05723 D2 1.06149 -0.00013 0.00002 -0.00049 -0.00048 1.06102 D3 -0.98915 -0.00026 0.00003 -0.00028 -0.00026 -0.98941 D4 -0.95593 0.00039 0.00004 -0.00020 -0.00016 -0.95609 D5 -3.12062 -0.00013 0.00002 -0.00043 -0.00041 -3.12103 D6 1.11192 -0.00026 0.00003 -0.00022 -0.00019 1.11172 D7 1.13578 0.00039 0.00004 -0.00030 -0.00026 1.13552 D8 -1.02891 -0.00013 0.00001 -0.00052 -0.00051 -1.02942 D9 -3.07955 -0.00026 0.00002 -0.00032 -0.00029 -3.07985 D10 1.60570 -0.00236 0.00000 0.00000 -0.00000 1.60570 D11 -0.55167 -0.00113 0.00002 0.00027 0.00029 -0.55138 D12 -2.56708 -0.00113 0.00001 0.00017 0.00018 -2.56690 D13 -2.52520 -0.00123 0.00003 0.00022 0.00025 -2.52495 D14 1.60062 0.00000 0.00005 0.00049 0.00054 1.60116 D15 -0.41479 0.00000 0.00004 0.00038 0.00043 -0.41436 D16 -0.46564 -0.00124 0.00002 0.00000 0.00002 -0.46563 D17 -2.62301 -0.00001 0.00003 0.00028 0.00031 -2.62270 D18 1.64476 -0.00001 0.00003 0.00017 0.00020 1.64496 D19 -0.96963 0.00024 -0.00001 0.00005 0.00003 -0.96959 D20 1.12013 0.00025 -0.00002 0.00008 0.00006 1.12019 D21 -3.07224 0.00025 -0.00001 0.00012 0.00011 -3.07213 D22 -3.13437 -0.00013 -0.00005 -0.00020 -0.00024 -3.13462 D23 -1.04462 -0.00013 -0.00005 -0.00017 -0.00022 -1.04483 D24 1.04620 -0.00013 -0.00005 -0.00013 -0.00017 1.04603 D25 1.08698 -0.00012 -0.00003 -0.00007 -0.00009 1.08689 D26 -3.10645 -0.00012 -0.00003 -0.00004 -0.00007 -3.10651 D27 -1.01563 -0.00012 -0.00003 0.00001 -0.00002 -1.01565 D28 -3.11102 0.00045 0.00001 -0.00097 -0.00096 -3.11198 D29 -1.01349 0.00046 0.00001 -0.00083 -0.00082 -1.01431 D30 1.07858 0.00046 0.00001 -0.00086 -0.00086 1.07772 D31 -0.96013 -0.00024 0.00000 -0.00121 -0.00121 -0.96134 D32 1.13740 -0.00023 0.00001 -0.00107 -0.00106 1.13633 D33 -3.05372 -0.00023 0.00000 -0.00111 -0.00110 -3.05482 D34 1.05219 -0.00023 -0.00000 -0.00123 -0.00124 1.05096 D35 -3.13346 -0.00022 0.00000 -0.00109 -0.00109 -3.13455 D36 -1.04139 -0.00023 -0.00000 -0.00113 -0.00113 -1.04252 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001814 0.001800 NO RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-7.123799D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216872 -0.647666 -0.166740 2 6 0 0.131874 -0.165124 1.246908 3 6 0 1.596185 -0.501154 1.611629 4 6 0 2.586913 0.617076 1.278781 5 1 0 3.612064 0.328613 1.523943 6 1 0 2.563772 0.874244 0.215813 7 1 0 2.352608 1.524141 1.842279 8 1 0 -1.223488 -0.336522 -0.458295 9 1 0 0.479542 -0.253706 -0.912095 10 1 0 -0.176734 -1.739948 -0.219130 11 1 0 1.892830 -1.428429 1.109835 12 1 0 1.661229 -0.706827 2.685254 13 6 0 -0.848323 -0.761713 2.264562 14 1 0 -1.884565 -0.530362 2.003329 15 1 0 -0.752755 -1.851631 2.304086 16 1 0 -0.661780 -0.375942 3.270214 17 1 0 0.018932 0.925329 1.275182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533907 0.000000 3 C 2.543863 1.546010 0.000000 4 C 3.398575 2.576833 1.530610 0.000000 5 H 4.297939 3.525940 2.181736 1.092818 0.000000 6 H 3.192888 2.838586 2.185462 1.093879 1.762905 7 H 3.918562 2.853023 2.174211 1.093250 1.765461 8 H 1.093202 2.184971 3.501749 4.294873 5.268229 9 H 1.093504 2.188610 2.770795 3.162153 4.010744 10 H 1.094274 2.173609 2.833643 3.929001 4.655346 11 H 2.586519 2.171565 1.095278 2.166653 2.492880 12 H 3.415352 2.168227 1.095081 2.141909 2.495304 13 C 2.514552 1.533730 2.543587 3.830623 4.651063 14 H 2.739372 2.184399 3.502842 4.672868 5.583957 15 H 2.800301 2.178188 2.796570 4.277750 4.941026 16 H 3.476267 2.183598 2.804459 3.937752 4.670290 17 H 2.146872 1.096651 2.153086 2.586417 3.650828 6 7 8 9 10 6 H 0.000000 7 H 1.764185 0.000000 8 H 4.032829 4.641462 0.000000 9 H 2.624588 3.775671 1.764399 0.000000 10 H 3.812289 4.615328 1.767059 1.766300 0.000000 11 H 2.559637 3.076611 3.655507 2.732318 2.479171 12 H 3.067981 2.483109 4.282594 3.813479 3.588996 13 C 4.303036 3.955934 2.781275 3.480295 2.752581 14 H 4.995581 4.711746 2.556206 3.763673 3.052721 15 H 4.773953 4.610030 3.185576 3.796807 2.590539 16 H 4.614815 3.838730 3.770789 4.336965 3.777738 17 H 2.757006 2.475119 2.478068 2.527146 3.061855 11 12 13 14 15 11 H 0.000000 12 H 1.748225 0.000000 13 C 3.048250 2.545161 0.000000 14 H 3.984164 3.615081 1.093418 0.000000 15 H 2.933335 2.698737 1.094814 1.765560 0.000000 16 H 3.507278 2.418271 1.093139 1.767497 1.766166 17 H 3.013140 2.710973 2.139420 2.504503 3.060336 16 17 16 H 0.000000 17 H 2.477262 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0781700 3.2540007 2.5469794 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4034395429 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.77D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000038 -0.000025 0.000058 Rot= 1.000000 -0.000003 -0.000007 0.000003 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.831489850 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781490 0.002319404 -0.000968598 2 6 -0.000906194 -0.003559737 0.000339717 3 6 -0.000221653 0.002301909 0.003062198 4 6 0.000359918 -0.001052951 -0.002437760 5 1 0.000000849 -0.000001632 0.000001736 6 1 0.000002206 0.000001030 0.000001620 7 1 -0.000001124 0.000001217 0.000001582 8 1 -0.000002955 -0.000004364 -0.000001647 9 1 -0.000001625 -0.000001755 0.000002784 10 1 -0.000003938 -0.000005289 -0.000003364 11 1 -0.000000717 0.000001426 -0.000000711 12 1 0.000002316 0.000006972 -0.000005564 13 6 -0.000014231 -0.000007751 0.000011048 14 1 0.000003702 0.000001563 -0.000002912 15 1 0.000002945 -0.000000235 0.000000801 16 1 0.000001940 -0.000000630 -0.000003560 17 1 -0.000002928 0.000000823 0.000002630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559737 RMS 0.000912263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002356139 RMS 0.000451042 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 24 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.71D-08 DEPred=-7.12D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.57D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00222 0.00258 0.00332 0.01424 0.03682 Eigenvalues --- 0.04196 0.04389 0.04844 0.05094 0.05309 Eigenvalues --- 0.05405 0.05433 0.05485 0.05540 0.07868 Eigenvalues --- 0.11155 0.12293 0.12398 0.12815 0.14315 Eigenvalues --- 0.14579 0.15517 0.16051 0.16266 0.16380 Eigenvalues --- 0.17624 0.18749 0.22567 0.26947 0.28633 Eigenvalues --- 0.29232 0.30559 0.34203 0.34377 0.34438 Eigenvalues --- 0.34541 0.34710 0.34754 0.34857 0.35105 Eigenvalues --- 0.35141 0.35354 0.35515 0.355681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.03118954D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01506 -0.02187 0.00681 Iteration 1 RMS(Cart)= 0.00006193 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89866 -0.00001 0.00000 -0.00005 -0.00004 2.89862 R2 2.06585 0.00000 0.00000 0.00001 0.00001 2.06586 R3 2.06642 -0.00000 -0.00000 -0.00001 -0.00001 2.06641 R4 2.06788 0.00000 0.00000 0.00002 0.00002 2.06790 R5 2.92153 0.00001 0.00000 0.00003 0.00003 2.92156 R6 2.89833 0.00001 -0.00000 0.00006 0.00006 2.89839 R7 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R8 2.89243 -0.00001 0.00001 -0.00002 -0.00002 2.89242 R9 2.06978 -0.00000 0.00000 -0.00001 -0.00001 2.06977 R10 2.06940 -0.00001 -0.00000 -0.00002 -0.00002 2.06938 R11 2.06513 0.00000 0.00000 0.00000 0.00001 2.06513 R12 2.06713 -0.00000 0.00000 -0.00001 -0.00001 2.06713 R13 2.06594 0.00000 -0.00000 0.00001 0.00001 2.06595 R14 2.06626 -0.00000 -0.00000 -0.00001 -0.00001 2.06625 R15 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 R16 2.06573 -0.00000 -0.00000 -0.00001 -0.00001 2.06572 A1 1.94508 0.00000 0.00000 0.00000 0.00001 1.94508 A2 1.94986 -0.00000 -0.00000 0.00002 0.00002 1.94988 A3 1.92815 0.00001 -0.00000 0.00004 0.00004 1.92819 A4 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A5 1.88084 -0.00001 -0.00000 -0.00006 -0.00006 1.88078 A6 1.87929 -0.00000 0.00000 -0.00001 -0.00001 1.87928 A7 1.94377 -0.00029 -0.00001 0.00005 0.00004 1.94381 A8 1.92179 0.00105 -0.00001 -0.00001 -0.00002 1.92176 A9 1.88931 -0.00079 0.00001 0.00002 0.00003 1.88934 A10 1.94362 -0.00004 0.00000 -0.00003 -0.00003 1.94359 A11 1.88345 0.00001 0.00001 0.00001 0.00002 1.88347 A12 1.87953 0.00001 0.00000 -0.00004 -0.00003 1.87950 A13 1.98556 0.00002 0.00000 0.00004 0.00004 1.98560 A14 1.90971 0.00003 -0.00001 -0.00001 -0.00001 1.90970 A15 1.90537 -0.00003 0.00000 -0.00001 -0.00001 1.90536 A16 1.92152 -0.00097 0.00001 -0.00000 0.00001 1.92153 A17 1.88806 0.00096 -0.00000 -0.00006 -0.00006 1.88800 A18 1.84842 -0.00001 -0.00000 0.00003 0.00003 1.84845 A19 1.94504 -0.00000 0.00000 -0.00005 -0.00004 1.94499 A20 1.94914 0.00000 0.00001 0.00004 0.00005 1.94919 A21 1.93408 -0.00000 0.00000 -0.00001 -0.00001 1.93407 A22 1.87539 -0.00000 -0.00000 0.00001 0.00001 1.87539 A23 1.88013 0.00000 -0.00000 -0.00000 -0.00001 1.88013 A24 1.87683 -0.00000 -0.00000 0.00001 0.00001 1.87684 A25 1.94427 -0.00001 0.00000 -0.00004 -0.00004 1.94423 A26 1.93414 -0.00000 0.00000 -0.00001 -0.00001 1.93414 A27 1.94344 -0.00000 0.00000 -0.00003 -0.00003 1.94342 A28 1.87758 0.00000 0.00000 0.00004 0.00004 1.87762 A29 1.88268 0.00000 -0.00000 0.00003 0.00003 1.88271 A30 1.87886 0.00000 -0.00000 0.00001 0.00001 1.87887 D1 -3.05723 0.00038 -0.00003 0.00000 -0.00003 -3.05726 D2 1.06102 -0.00012 -0.00002 0.00001 -0.00000 1.06101 D3 -0.98941 -0.00027 -0.00002 0.00006 0.00003 -0.98938 D4 -0.95609 0.00039 -0.00003 0.00002 -0.00001 -0.95610 D5 -3.12103 -0.00012 -0.00002 0.00003 0.00002 -3.12102 D6 1.11172 -0.00027 -0.00002 0.00007 0.00005 1.11178 D7 1.13552 0.00039 -0.00003 0.00005 0.00002 1.13554 D8 -1.02942 -0.00012 -0.00002 0.00006 0.00004 -1.02938 D9 -3.07985 -0.00026 -0.00002 0.00010 0.00008 -3.07977 D10 1.60570 -0.00236 -0.00000 0.00000 -0.00000 1.60570 D11 -0.55138 -0.00113 -0.00001 -0.00002 -0.00003 -0.55141 D12 -2.56690 -0.00113 -0.00000 -0.00006 -0.00006 -2.56696 D13 -2.52495 -0.00123 -0.00002 -0.00001 -0.00002 -2.52497 D14 1.60116 -0.00000 -0.00002 -0.00003 -0.00005 1.60111 D15 -0.41436 -0.00000 -0.00002 -0.00006 -0.00008 -0.41444 D16 -0.46563 -0.00123 -0.00001 -0.00006 -0.00007 -0.46570 D17 -2.62270 -0.00001 -0.00002 -0.00008 -0.00010 -2.62280 D18 1.64496 -0.00000 -0.00002 -0.00011 -0.00013 1.64483 D19 -0.96959 0.00024 0.00001 0.00001 0.00002 -0.96957 D20 1.12019 0.00024 0.00001 0.00003 0.00004 1.12023 D21 -3.07213 0.00024 0.00001 0.00002 0.00003 -3.07210 D22 -3.13462 -0.00012 0.00003 -0.00002 0.00001 -3.13461 D23 -1.04483 -0.00012 0.00003 -0.00000 0.00003 -1.04481 D24 1.04603 -0.00012 0.00003 -0.00001 0.00001 1.04604 D25 1.08689 -0.00012 0.00002 0.00001 0.00002 1.08691 D26 -3.10651 -0.00012 0.00002 0.00003 0.00004 -3.10647 D27 -1.01565 -0.00012 0.00002 0.00001 0.00003 -1.01562 D28 -3.11198 0.00045 -0.00002 -0.00005 -0.00007 -3.11205 D29 -1.01431 0.00045 -0.00002 -0.00004 -0.00006 -1.01437 D30 1.07772 0.00045 -0.00002 -0.00001 -0.00002 1.07770 D31 -0.96134 -0.00023 -0.00002 -0.00003 -0.00005 -0.96139 D32 1.13633 -0.00023 -0.00002 -0.00002 -0.00004 1.13630 D33 -3.05482 -0.00023 -0.00002 0.00001 -0.00000 -3.05482 D34 1.05096 -0.00022 -0.00002 -0.00002 -0.00004 1.05092 D35 -3.13455 -0.00022 -0.00002 -0.00001 -0.00003 -3.13458 D36 -1.04252 -0.00022 -0.00002 0.00002 0.00001 -1.04252 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-3.214758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5339 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.546 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5337 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0951 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0932 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4447 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7186 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.4748 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5835 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7645 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6754 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3696 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 110.1102 -DE/DX = 0.0011 ! ! A9 A(1,2,17) 108.2493 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 111.3611 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.9139 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.6893 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7644 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4182 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.1698 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.0951 -DE/DX = -0.001 ! ! A17 A(4,3,12) 108.1779 -DE/DX = 0.001 ! ! A18 A(11,3,12) 105.9067 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4425 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6774 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8147 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4517 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7236 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5342 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3983 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8183 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.351 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5772 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8695 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6509 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.1664 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) 60.7918 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -56.6891 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -54.7801 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) -178.822 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 63.6971 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 65.0606 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -58.9812 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -176.4622 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 91.9998 -DE/DX = -0.0024 ! ! D11 D(1,2,3,11) -31.5916 -DE/DX = -0.0011 ! ! D12 D(1,2,3,12) -147.0726 -DE/DX = -0.0011 ! ! D13 D(13,2,3,4) -144.6688 -DE/DX = -0.0012 ! ! D14 D(13,2,3,11) 91.7398 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -23.7412 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -26.6784 -DE/DX = -0.0012 ! ! D17 D(17,2,3,11) -150.2699 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 94.2491 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.5536 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 64.1823 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -176.0202 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) -179.6004 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -59.8645 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 59.933 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 62.2739 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -177.9902 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -58.1927 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -178.3036 -DE/DX = 0.0005 ! ! D29 D(2,3,4,6) -58.1156 -DE/DX = 0.0004 ! ! D30 D(2,3,4,7) 61.7488 -DE/DX = 0.0005 ! ! D31 D(11,3,4,5) -55.0808 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 65.1072 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -175.0284 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 60.2154 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) -179.5966 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -59.7322 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01013715 RMS(Int)= 0.00629770 Iteration 2 RMS(Cart)= 0.00006147 RMS(Int)= 0.00629759 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00629759 Iteration 1 RMS(Cart)= 0.00674460 RMS(Int)= 0.00420166 Iteration 2 RMS(Cart)= 0.00449162 RMS(Int)= 0.00464476 Iteration 3 RMS(Cart)= 0.00299298 RMS(Int)= 0.00534316 Iteration 4 RMS(Cart)= 0.00199518 RMS(Int)= 0.00592826 Iteration 5 RMS(Cart)= 0.00133040 RMS(Int)= 0.00635675 Iteration 6 RMS(Cart)= 0.00088729 RMS(Int)= 0.00665619 Iteration 7 RMS(Cart)= 0.00059184 RMS(Int)= 0.00686118 Iteration 8 RMS(Cart)= 0.00039480 RMS(Int)= 0.00700005 Iteration 9 RMS(Cart)= 0.00026338 RMS(Int)= 0.00709358 Iteration 10 RMS(Cart)= 0.00017571 RMS(Int)= 0.00715636 Iteration 11 RMS(Cart)= 0.00011723 RMS(Int)= 0.00719841 Iteration 12 RMS(Cart)= 0.00007821 RMS(Int)= 0.00722654 Iteration 13 RMS(Cart)= 0.00005218 RMS(Int)= 0.00724534 Iteration 14 RMS(Cart)= 0.00003481 RMS(Int)= 0.00725789 Iteration 15 RMS(Cart)= 0.00002323 RMS(Int)= 0.00726627 Iteration 16 RMS(Cart)= 0.00001550 RMS(Int)= 0.00727187 Iteration 17 RMS(Cart)= 0.00001034 RMS(Int)= 0.00727560 Iteration 18 RMS(Cart)= 0.00000690 RMS(Int)= 0.00727809 Iteration 19 RMS(Cart)= 0.00000460 RMS(Int)= 0.00727976 Iteration 20 RMS(Cart)= 0.00000307 RMS(Int)= 0.00728087 Iteration 21 RMS(Cart)= 0.00000205 RMS(Int)= 0.00728161 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00728210 Iteration 23 RMS(Cart)= 0.00000091 RMS(Int)= 0.00728243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240807 -0.668810 -0.163342 2 6 0 0.142661 -0.156937 1.230916 3 6 0 1.606017 -0.504115 1.589057 4 6 0 2.595515 0.628166 1.303077 5 1 0 3.618615 0.337487 1.554139 6 1 0 2.585921 0.916353 0.247838 7 1 0 2.348701 1.517191 1.889601 8 1 0 -1.251498 -0.356891 -0.439620 9 1 0 0.441590 -0.297045 -0.932743 10 1 0 -0.209503 -1.762305 -0.191703 11 1 0 1.893453 -1.431523 1.082172 12 1 0 1.674326 -0.714128 2.661628 13 6 0 -0.838961 -0.750253 2.249156 14 1 0 -1.874430 -0.513503 1.989719 15 1 0 -0.748585 -1.840674 2.286999 16 1 0 -0.649091 -0.366808 3.255070 17 1 0 0.037507 0.934176 1.263593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533954 0.000000 3 C 2.551231 1.546029 0.000000 4 C 3.446339 2.576448 1.530671 0.000000 5 H 4.342523 3.525789 2.181757 1.092822 0.000000 6 H 3.266833 2.843926 2.185591 1.093925 1.762942 7 H 3.962161 2.846609 2.174301 1.093294 1.765480 8 H 1.093216 2.185029 3.507506 4.336686 5.308036 9 H 1.093551 2.188700 2.785362 3.239491 4.084201 10 H 1.094310 2.173722 2.837298 3.977040 4.702295 11 H 2.586136 2.170706 1.095280 2.187238 2.515618 12 H 3.413245 2.168731 1.095071 2.120378 2.472385 13 C 2.486879 1.533760 2.544451 3.819781 4.640712 14 H 2.707123 2.184394 3.503445 4.664257 5.575613 15 H 2.763200 2.178210 2.796008 4.271566 4.934967 16 H 3.455928 2.183602 2.807128 3.915063 4.647850 17 H 2.164062 1.096656 2.152866 2.576550 3.642086 6 7 8 9 10 6 H 0.000000 7 H 1.764274 0.000000 8 H 4.101163 4.679625 0.000000 9 H 2.732080 3.859294 1.764455 0.000000 10 H 3.896511 4.650949 1.767033 1.766366 0.000000 11 H 2.586145 3.090972 3.655326 2.730354 2.480846 12 H 3.052188 2.455522 4.278529 3.822709 3.576169 13 C 4.302635 3.928329 2.748534 3.459725 2.716295 14 H 4.997336 4.687065 2.512819 3.735182 3.014977 15 H 4.783127 4.585451 3.144676 3.763781 2.537856 16 H 4.599483 3.794827 3.743492 4.328075 3.744448 17 H 2.743445 2.464429 2.495861 2.550114 3.074070 11 12 13 14 15 11 H 0.000000 12 H 1.748529 0.000000 13 C 3.048289 2.547165 0.000000 14 H 3.982881 3.617372 1.093414 0.000000 15 H 2.932469 2.698138 1.094814 1.765584 0.000000 16 H 3.509934 2.423030 1.093135 1.767510 1.766166 17 H 3.012305 2.711196 2.139353 2.505700 3.060243 16 17 16 H 0.000000 17 H 2.475875 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1514350 3.2240451 2.5440803 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3839347497 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.80D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004373 -0.001286 -0.007133 Rot= 1.000000 0.000539 0.000254 -0.000102 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.830669707 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003153581 0.004977767 -0.002990730 2 6 -0.003591883 -0.006971252 0.001564555 3 6 -0.000898194 0.003712890 0.006362231 4 6 0.001028582 -0.002088240 -0.005586983 5 1 0.000016706 -0.000000904 0.000005696 6 1 0.000259340 0.000351598 -0.000133443 7 1 -0.000296801 -0.000389057 0.000054619 8 1 0.000130395 0.000043369 0.000098511 9 1 -0.000035521 -0.000147922 -0.000540501 10 1 0.000155247 0.000251472 0.000319702 11 1 0.001644650 0.001440330 -0.000704066 12 1 -0.001542085 -0.001831508 0.000131571 13 6 0.000503929 0.001055986 0.002854949 14 1 0.000091191 0.000059696 -0.000005679 15 1 0.000112227 0.000127406 -0.000033011 16 1 -0.000263970 -0.000161278 0.000378345 17 1 -0.000467393 -0.000430354 -0.001775765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006971252 RMS 0.002098954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005455775 RMS 0.001264886 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 25 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00222 0.00258 0.00332 0.01422 0.03704 Eigenvalues --- 0.04182 0.04329 0.04890 0.05095 0.05309 Eigenvalues --- 0.05403 0.05432 0.05488 0.05540 0.07863 Eigenvalues --- 0.11180 0.12303 0.12401 0.12825 0.14323 Eigenvalues --- 0.14558 0.15485 0.16050 0.16270 0.16380 Eigenvalues --- 0.17641 0.18698 0.22588 0.26942 0.28641 Eigenvalues --- 0.29232 0.30548 0.34203 0.34376 0.34438 Eigenvalues --- 0.34542 0.34711 0.34754 0.34858 0.35105 Eigenvalues --- 0.35141 0.35351 0.35515 0.355701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.28405331D-04 EMin= 2.22219997D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02431327 RMS(Int)= 0.00035075 Iteration 2 RMS(Cart)= 0.00039074 RMS(Int)= 0.00008187 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008187 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89875 0.00027 0.00000 -0.00050 -0.00050 2.89825 R2 2.06588 -0.00013 0.00000 0.00013 0.00013 2.06601 R3 2.06651 0.00031 0.00000 -0.00001 -0.00001 2.06650 R4 2.06795 -0.00026 0.00000 0.00010 0.00010 2.06804 R5 2.92157 -0.00004 0.00000 0.00365 0.00365 2.92522 R6 2.89839 0.00142 0.00000 0.00091 0.00091 2.89930 R7 2.07238 -0.00044 0.00000 -0.00036 -0.00036 2.07202 R8 2.89255 0.00014 0.00000 -0.00036 -0.00036 2.89219 R9 2.06978 -0.00046 0.00000 -0.00058 -0.00058 2.06920 R10 2.06938 0.00038 0.00000 -0.00044 -0.00044 2.06894 R11 2.06514 0.00002 0.00000 0.00016 0.00016 2.06529 R12 2.06722 0.00022 0.00000 0.00019 0.00019 2.06741 R13 2.06603 -0.00022 0.00000 -0.00009 -0.00009 2.06594 R14 2.06625 -0.00007 0.00000 -0.00005 -0.00005 2.06621 R15 2.06890 -0.00012 0.00000 -0.00003 -0.00003 2.06887 R16 2.06573 0.00025 0.00000 -0.00006 -0.00006 2.06566 A1 1.94509 -0.00017 0.00000 0.00060 0.00060 1.94569 A2 1.94988 0.00080 0.00000 -0.00092 -0.00092 1.94895 A3 1.92821 -0.00061 0.00000 0.00044 0.00044 1.92865 A4 1.87770 -0.00022 0.00000 0.00043 0.00043 1.87813 A5 1.88074 0.00028 0.00000 -0.00051 -0.00051 1.88023 A6 1.87929 -0.00009 0.00000 -0.00005 -0.00005 1.87924 A7 1.95222 -0.00208 0.00000 -0.00847 -0.00870 1.94352 A8 1.89056 0.00512 0.00000 0.03058 0.03065 1.92122 A9 1.91253 -0.00240 0.00000 -0.02325 -0.02330 1.88923 A10 1.94457 -0.00146 0.00000 0.00010 0.00006 1.94462 A11 1.88313 0.00138 0.00000 0.00155 0.00136 1.88450 A12 1.87940 -0.00063 0.00000 -0.00124 -0.00105 1.87835 A13 1.98503 0.00008 0.00000 0.00007 -0.00010 1.98492 A14 1.90851 0.00136 0.00000 0.00308 0.00286 1.91138 A15 1.90604 -0.00129 0.00000 0.00050 0.00031 1.90635 A16 1.95006 -0.00329 0.00000 -0.02890 -0.02885 1.92121 A17 1.85932 0.00327 0.00000 0.02712 0.02716 1.88648 A18 1.84889 -0.00011 0.00000 -0.00080 -0.00058 1.84832 A19 1.94499 0.00001 0.00000 0.00004 0.00004 1.94502 A20 1.94919 0.00071 0.00000 -0.00021 -0.00021 1.94898 A21 1.93409 -0.00077 0.00000 -0.00025 -0.00025 1.93383 A22 1.87538 -0.00023 0.00000 0.00032 0.00032 1.87570 A23 1.88010 0.00025 0.00000 0.00016 0.00016 1.88026 A24 1.87685 0.00002 0.00000 -0.00003 -0.00003 1.87682 A25 1.94423 -0.00017 0.00000 -0.00032 -0.00032 1.94390 A26 1.93414 -0.00025 0.00000 -0.00018 -0.00018 1.93396 A27 1.94341 0.00066 0.00000 -0.00023 -0.00023 1.94318 A28 1.87762 0.00014 0.00000 0.00075 0.00075 1.87837 A29 1.88271 -0.00021 0.00000 0.00018 0.00018 1.88289 A30 1.87887 -0.00019 0.00000 -0.00015 -0.00015 1.87872 D1 -3.06885 0.00041 0.00000 0.01053 0.01045 -3.05840 D2 1.06452 0.00006 0.00000 -0.00530 -0.00538 1.05914 D3 -0.98131 -0.00078 0.00000 -0.00835 -0.00819 -0.98950 D4 -0.96768 0.00056 0.00000 0.01086 0.01078 -0.95690 D5 -3.11750 0.00021 0.00000 -0.00497 -0.00505 -3.12255 D6 1.11986 -0.00062 0.00000 -0.00802 -0.00786 1.11199 D7 1.12399 0.00057 0.00000 0.01048 0.01040 1.13439 D8 -1.02583 0.00022 0.00000 -0.00535 -0.00543 -1.03126 D9 -3.07166 -0.00062 0.00000 -0.00839 -0.00824 -3.07990 D10 1.67551 -0.00546 0.00000 0.00000 -0.00000 1.67551 D11 -0.51777 -0.00224 0.00000 0.03576 0.03580 -0.48197 D12 -2.53357 -0.00215 0.00000 0.03473 0.03473 -2.49884 D13 -2.48874 -0.00137 0.00000 0.03347 0.03341 -2.45532 D14 1.60117 0.00185 0.00000 0.06924 0.06921 1.67038 D15 -0.41463 0.00194 0.00000 0.06821 0.06814 -0.34649 D16 -0.42923 -0.00212 0.00000 0.03297 0.03301 -0.39622 D17 -2.62251 0.00110 0.00000 0.06874 0.06881 -2.55370 D18 1.64488 0.00119 0.00000 0.06771 0.06774 1.71261 D19 -0.97661 0.00018 0.00000 0.00538 0.00540 -0.97122 D20 1.11320 0.00007 0.00000 0.00599 0.00601 1.11920 D21 -3.07914 0.00010 0.00000 0.00553 0.00555 -3.07360 D22 -3.13105 0.00023 0.00000 -0.00509 -0.00517 -3.13622 D23 -1.04124 0.00013 0.00000 -0.00448 -0.00456 -1.04580 D24 1.04960 0.00016 0.00000 -0.00494 -0.00502 1.04458 D25 1.09038 -0.00023 0.00000 -0.00627 -0.00621 1.08417 D26 -3.10300 -0.00034 0.00000 -0.00566 -0.00560 -3.10860 D27 -1.01215 -0.00031 0.00000 -0.00612 -0.00606 -1.01821 D28 -3.12538 0.00035 0.00000 0.01240 0.01239 -3.11300 D29 -1.02771 0.00056 0.00000 0.01269 0.01268 -1.01503 D30 1.06440 0.00054 0.00000 0.01234 0.01232 1.07672 D31 -0.95431 -0.00040 0.00000 -0.00669 -0.00656 -0.96087 D32 1.14336 -0.00019 0.00000 -0.00640 -0.00627 1.13710 D33 -3.04772 -0.00022 0.00000 -0.00675 -0.00662 -3.05434 D34 1.05718 -0.00033 0.00000 -0.00681 -0.00693 1.05025 D35 -3.12834 -0.00012 0.00000 -0.00651 -0.00663 -3.13497 D36 -1.03623 -0.00015 0.00000 -0.00687 -0.00699 -1.04322 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.096405 0.001800 NO RMS Displacement 0.024318 0.001200 NO Predicted change in Energy=-3.230942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231265 -0.675108 -0.171655 2 6 0 0.135967 -0.168920 1.228744 3 6 0 1.602960 -0.511154 1.585093 4 6 0 2.585694 0.629452 1.310087 5 1 0 3.612070 0.338423 1.547359 6 1 0 2.565554 0.935650 0.259978 7 1 0 2.340481 1.507233 1.913873 8 1 0 -1.238623 -0.362190 -0.459032 9 1 0 0.460797 -0.300208 -0.930824 10 1 0 -0.199873 -1.768527 -0.204455 11 1 0 1.910614 -1.411330 1.042875 12 1 0 1.665891 -0.765143 2.648199 13 6 0 -0.840072 -0.737449 2.267022 14 1 0 -1.876393 -0.499968 2.011792 15 1 0 -0.754502 -1.827339 2.325362 16 1 0 -0.639283 -0.335556 3.263535 17 1 0 0.031414 0.922514 1.237602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533689 0.000000 3 C 2.545079 1.547959 0.000000 4 C 3.439868 2.577824 1.530483 0.000000 5 H 4.330528 3.527350 2.181679 1.092905 0.000000 6 H 3.256231 2.839274 2.185351 1.094026 1.763300 7 H 3.965591 2.852853 2.173918 1.093246 1.765612 8 H 1.093286 2.185278 3.503603 4.328804 5.295818 9 H 1.093544 2.187804 2.771078 3.225079 4.059527 10 H 1.094361 2.173842 2.834374 3.975365 4.694571 11 H 2.569971 2.174282 1.094974 2.166085 2.492205 12 H 3.399835 2.170484 1.094836 2.140439 2.493455 13 C 2.514295 1.534242 2.546496 3.810514 4.636484 14 H 2.739445 2.184571 3.505438 4.655985 5.571518 15 H 2.799375 2.178499 2.799637 4.268901 4.935864 16 H 3.475960 2.183839 2.806360 3.892001 4.633951 17 H 2.146486 1.096467 2.155438 2.572059 3.641182 6 7 8 9 10 6 H 0.000000 7 H 1.764295 0.000000 8 H 4.083274 4.683525 0.000000 9 H 2.715760 3.859062 1.764783 0.000000 10 H 3.895620 4.655246 1.766803 1.766369 0.000000 11 H 2.559333 3.075944 3.643366 2.689247 2.477414 12 H 3.066870 2.481532 4.272407 3.804973 3.553237 13 C 4.292526 3.908865 2.780474 3.479894 2.753394 14 H 4.986055 4.671238 2.555525 3.763157 3.054785 15 H 4.787764 4.568108 3.183376 3.796291 2.590568 16 H 4.572559 3.754524 3.770600 4.336366 3.778021 17 H 2.716208 2.476091 2.478312 2.526162 3.061817 11 12 13 14 15 11 H 0.000000 12 H 1.747717 0.000000 13 C 3.085276 2.534938 0.000000 14 H 4.013826 3.608754 1.093389 0.000000 15 H 2.986751 2.662853 1.094800 1.766035 0.000000 16 H 3.548323 2.424254 1.093102 1.767578 1.766030 17 H 3.002689 2.740344 2.138848 2.502509 3.059833 16 17 16 H 0.000000 17 H 2.477292 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0485292 3.2429048 2.5449545 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2875578446 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.00D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000883 -0.006737 0.000496 Rot= 1.000000 0.000897 0.000349 -0.000006 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830995786 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000685243 0.002259925 -0.001131217 2 6 -0.000964818 -0.003836397 0.000606496 3 6 -0.000417798 0.002343974 0.003184203 4 6 0.000489969 -0.000906424 -0.002535356 5 1 -0.000009338 0.000033636 -0.000000969 6 1 -0.000045329 -0.000035341 0.000018377 7 1 0.000013899 0.000028213 -0.000023451 8 1 0.000022269 0.000035573 0.000014047 9 1 0.000028332 0.000016207 -0.000030336 10 1 0.000056669 0.000056575 0.000019667 11 1 0.000022793 0.000020878 -0.000048651 12 1 -0.000038347 -0.000153749 0.000051027 13 6 0.000166930 0.000119593 -0.000084478 14 1 -0.000032330 -0.000015835 0.000029839 15 1 -0.000033110 0.000018835 -0.000028841 16 1 -0.000007513 0.000019544 0.000039944 17 1 0.000062479 -0.000005208 -0.000080298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836397 RMS 0.000952655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002452732 RMS 0.000471205 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 25 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.26D-04 DEPred=-3.23D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.0735D+00 5.0407D-01 Trust test= 1.01D+00 RLast= 1.68D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00258 0.00332 0.01395 0.03680 Eigenvalues --- 0.04197 0.04381 0.04848 0.05097 0.05310 Eigenvalues --- 0.05406 0.05435 0.05487 0.05540 0.07864 Eigenvalues --- 0.11158 0.12298 0.12384 0.12800 0.14341 Eigenvalues --- 0.14603 0.15502 0.16082 0.16315 0.16382 Eigenvalues --- 0.17657 0.18751 0.22565 0.26896 0.28705 Eigenvalues --- 0.29245 0.30557 0.34191 0.34377 0.34439 Eigenvalues --- 0.34537 0.34712 0.34754 0.34858 0.35105 Eigenvalues --- 0.35140 0.35348 0.35515 0.355681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.61475150D-06 EMin= 2.22180682D-03 Quartic linear search produced a step of 0.04380. Iteration 1 RMS(Cart)= 0.00176654 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89825 0.00006 -0.00002 0.00020 0.00018 2.89843 R2 2.06601 -0.00001 0.00001 -0.00005 -0.00005 2.06597 R3 2.06650 0.00004 -0.00000 0.00011 0.00011 2.06661 R4 2.06804 -0.00006 0.00000 -0.00015 -0.00015 2.06790 R5 2.92522 -0.00013 0.00016 -0.00055 -0.00039 2.92483 R6 2.89930 -0.00014 0.00004 -0.00084 -0.00080 2.89849 R7 2.07202 -0.00001 -0.00002 0.00011 0.00009 2.07211 R8 2.89219 0.00009 -0.00002 0.00019 0.00017 2.89237 R9 2.06920 0.00001 -0.00003 0.00020 0.00017 2.06937 R10 2.06894 0.00008 -0.00002 0.00019 0.00017 2.06911 R11 2.06529 -0.00002 0.00001 -0.00005 -0.00004 2.06525 R12 2.06741 -0.00003 0.00001 -0.00006 -0.00006 2.06735 R13 2.06594 0.00001 -0.00000 0.00004 0.00003 2.06597 R14 2.06621 0.00002 -0.00000 0.00007 0.00006 2.06627 R15 2.06887 -0.00002 -0.00000 -0.00002 -0.00002 2.06885 R16 2.06566 0.00004 -0.00000 0.00011 0.00010 2.06577 A1 1.94569 -0.00003 0.00003 -0.00010 -0.00007 1.94562 A2 1.94895 0.00000 -0.00004 -0.00046 -0.00050 1.94846 A3 1.92865 -0.00004 0.00002 -0.00001 0.00001 1.92866 A4 1.87813 0.00001 0.00002 0.00004 0.00006 1.87819 A5 1.88023 0.00005 -0.00002 0.00056 0.00054 1.88078 A6 1.87924 0.00000 -0.00000 -0.00001 -0.00001 1.87923 A7 1.94352 -0.00028 -0.00038 0.00060 0.00021 1.94373 A8 1.92122 0.00113 0.00134 -0.00000 0.00134 1.92256 A9 1.88923 -0.00084 -0.00102 -0.00036 -0.00139 1.88784 A10 1.94462 -0.00006 0.00000 0.00054 0.00054 1.94516 A11 1.88450 -0.00002 0.00006 -0.00101 -0.00096 1.88353 A12 1.87835 0.00002 -0.00005 0.00017 0.00014 1.87849 A13 1.98492 -0.00004 -0.00000 -0.00024 -0.00025 1.98467 A14 1.91138 0.00006 0.00013 -0.00049 -0.00037 1.91100 A15 1.90635 -0.00004 0.00001 0.00047 0.00047 1.90683 A16 1.92121 -0.00100 -0.00126 -0.00002 -0.00128 1.91993 A17 1.88648 0.00108 0.00119 0.00072 0.00191 1.88838 A18 1.84832 -0.00004 -0.00003 -0.00044 -0.00045 1.84787 A19 1.94502 0.00005 0.00000 0.00049 0.00049 1.94551 A20 1.94898 -0.00010 -0.00001 -0.00108 -0.00109 1.94789 A21 1.93383 0.00005 -0.00001 0.00070 0.00069 1.93452 A22 1.87570 0.00002 0.00001 0.00008 0.00009 1.87579 A23 1.88026 -0.00003 0.00001 -0.00002 -0.00001 1.88025 A24 1.87682 0.00000 -0.00000 -0.00017 -0.00017 1.87665 A25 1.94390 0.00005 -0.00001 0.00038 0.00036 1.94427 A26 1.93396 -0.00001 -0.00001 0.00010 0.00009 1.93405 A27 1.94318 0.00001 -0.00001 -0.00000 -0.00001 1.94317 A28 1.87837 -0.00003 0.00003 -0.00042 -0.00039 1.87798 A29 1.88289 -0.00003 0.00001 -0.00022 -0.00021 1.88268 A30 1.87872 0.00001 -0.00001 0.00014 0.00013 1.87885 D1 -3.05840 0.00042 0.00046 -0.00046 -0.00000 -3.05840 D2 1.05914 -0.00012 -0.00024 -0.00157 -0.00181 1.05733 D3 -0.98950 -0.00028 -0.00036 -0.00157 -0.00192 -0.99143 D4 -0.95690 0.00042 0.00047 -0.00079 -0.00032 -0.95722 D5 -3.12255 -0.00013 -0.00022 -0.00190 -0.00213 -3.12468 D6 1.11199 -0.00029 -0.00034 -0.00190 -0.00224 1.10976 D7 1.13439 0.00040 0.00046 -0.00110 -0.00065 1.13374 D8 -1.03126 -0.00014 -0.00024 -0.00222 -0.00246 -1.03372 D9 -3.07990 -0.00031 -0.00036 -0.00221 -0.00257 -3.08247 D10 1.67551 -0.00245 -0.00000 0.00000 0.00000 1.67551 D11 -0.48197 -0.00116 0.00157 0.00056 0.00213 -0.47984 D12 -2.49884 -0.00113 0.00152 0.00109 0.00262 -2.49623 D13 -2.45532 -0.00123 0.00146 0.00083 0.00229 -2.45304 D14 1.67038 0.00006 0.00303 0.00139 0.00442 1.67480 D15 -0.34649 0.00009 0.00298 0.00192 0.00490 -0.34159 D16 -0.39622 -0.00125 0.00145 0.00072 0.00217 -0.39405 D17 -2.55370 0.00004 0.00301 0.00129 0.00430 -2.54940 D18 1.71261 0.00007 0.00297 0.00182 0.00478 1.71740 D19 -0.97122 0.00026 0.00024 -0.00169 -0.00146 -0.97267 D20 1.11920 0.00025 0.00026 -0.00191 -0.00165 1.11755 D21 -3.07360 0.00026 0.00024 -0.00168 -0.00143 -3.07503 D22 -3.13622 -0.00015 -0.00023 -0.00285 -0.00308 -3.13930 D23 -1.04580 -0.00017 -0.00020 -0.00307 -0.00327 -1.04907 D24 1.04458 -0.00016 -0.00022 -0.00283 -0.00305 1.04153 D25 1.08417 -0.00011 -0.00027 -0.00203 -0.00230 1.08187 D26 -3.10860 -0.00013 -0.00025 -0.00225 -0.00249 -3.11109 D27 -1.01821 -0.00011 -0.00027 -0.00201 -0.00227 -1.02049 D28 -3.11300 0.00048 0.00054 -0.00101 -0.00047 -3.11347 D29 -1.01503 0.00047 0.00056 -0.00132 -0.00077 -1.01580 D30 1.07672 0.00045 0.00054 -0.00179 -0.00125 1.07547 D31 -0.96087 -0.00024 -0.00029 -0.00184 -0.00212 -0.96299 D32 1.13710 -0.00025 -0.00027 -0.00215 -0.00242 1.13468 D33 -3.05434 -0.00027 -0.00029 -0.00261 -0.00289 -3.05723 D34 1.05025 -0.00022 -0.00030 -0.00196 -0.00227 1.04798 D35 -3.13497 -0.00022 -0.00029 -0.00227 -0.00257 -3.13754 D36 -1.04322 -0.00024 -0.00031 -0.00274 -0.00305 -1.04627 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007071 0.001800 NO RMS Displacement 0.001767 0.001200 NO Predicted change in Energy=-1.354178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230923 -0.675836 -0.171983 2 6 0 0.136071 -0.170188 1.228776 3 6 0 1.602984 -0.511738 1.585215 4 6 0 2.584914 0.629826 1.310797 5 1 0 3.611581 0.340148 1.548357 6 1 0 2.564380 0.935105 0.260459 7 1 0 2.338760 1.507966 1.913710 8 1 0 -1.238409 -0.363209 -0.459138 9 1 0 0.461103 -0.299665 -0.930640 10 1 0 -0.198388 -1.769121 -0.205550 11 1 0 1.911597 -1.410339 1.040749 12 1 0 1.665893 -0.768885 2.647658 13 6 0 -0.840006 -0.736500 2.267602 14 1 0 -1.876174 -0.496716 2.013764 15 1 0 -0.757143 -1.826609 2.325545 16 1 0 -0.637290 -0.335257 3.264047 17 1 0 0.032482 0.921397 1.236187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533784 0.000000 3 C 2.545170 1.547753 0.000000 4 C 3.439815 2.577514 1.530575 0.000000 5 H 4.330893 3.527286 2.182094 1.092883 0.000000 6 H 3.255128 2.838308 2.184632 1.093996 1.763317 7 H 3.965146 2.852573 2.174506 1.093263 1.765603 8 H 1.093262 2.185293 3.503563 4.328578 5.295956 9 H 1.093602 2.187576 2.770992 3.224681 4.059593 10 H 1.094283 2.173877 2.834218 3.975050 4.694792 11 H 2.569165 2.173896 1.095066 2.165307 2.492352 12 H 3.399551 2.170718 1.094927 2.142006 2.494819 13 C 2.515202 1.533817 2.546443 3.809514 4.636067 14 H 2.741610 2.184481 3.505484 4.654521 5.570673 15 H 2.799791 2.178179 2.801281 4.270027 4.938078 16 H 3.476699 2.183498 2.805075 3.889623 4.631703 17 H 2.145573 1.096514 2.154570 2.570115 3.639403 6 7 8 9 10 6 H 0.000000 7 H 1.764175 0.000000 8 H 4.082235 4.682717 0.000000 9 H 2.714249 3.857908 1.764849 0.000000 10 H 3.893955 4.654856 1.767071 1.766348 0.000000 11 H 2.556577 3.075879 3.642620 2.687733 2.476696 12 H 3.067504 2.485051 4.272203 3.804721 3.552015 13 C 4.291006 3.907355 2.780860 3.480296 2.755805 14 H 4.984246 4.668450 2.557305 3.764466 3.059303 15 H 4.787918 4.568765 3.182391 3.797160 2.592673 16 H 4.570126 3.752033 3.771502 4.336258 3.779776 17 H 2.713437 2.474272 2.477802 2.523856 3.061175 11 12 13 14 15 11 H 0.000000 12 H 1.747567 0.000000 13 C 3.087159 2.534762 0.000000 14 H 4.016052 3.608619 1.093423 0.000000 15 H 2.991012 2.663389 1.094788 1.765800 0.000000 16 H 3.549039 2.423349 1.093157 1.767515 1.766149 17 H 3.001044 2.741775 2.138615 2.501727 3.059696 16 17 16 H 0.000000 17 H 2.477900 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0444098 3.2440706 2.5453312 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2921014501 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.02D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000125 -0.000686 0.000060 Rot= 1.000000 0.000075 0.000044 -0.000022 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.830997189 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736678 0.002229371 -0.001023004 2 6 -0.000904881 -0.003417785 0.000424052 3 6 -0.000252467 0.002077408 0.003043060 4 6 0.000418741 -0.000901935 -0.002449795 5 1 -0.000012345 0.000000809 0.000000848 6 1 -0.000011701 -0.000002549 0.000006933 7 1 -0.000005357 -0.000002999 0.000004466 8 1 0.000009864 0.000010453 0.000007952 9 1 -0.000003802 -0.000006366 -0.000009674 10 1 0.000014583 0.000003416 -0.000002798 11 1 0.000008789 0.000011157 0.000010573 12 1 0.000006500 -0.000004868 0.000003947 13 6 0.000022746 0.000013543 -0.000026471 14 1 -0.000009565 -0.000002245 0.000004091 15 1 -0.000009829 -0.000001616 0.000001686 16 1 -0.000005814 0.000000070 0.000003888 17 1 -0.000002140 -0.000005864 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417785 RMS 0.000884200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002313007 RMS 0.000442825 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 25 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-06 DEPred=-1.35D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 1.0735D+00 4.7043D-02 Trust test= 1.04D+00 RLast= 1.57D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00254 0.00332 0.01345 0.03662 Eigenvalues --- 0.04196 0.04394 0.04854 0.05075 0.05305 Eigenvalues --- 0.05413 0.05433 0.05484 0.05540 0.07902 Eigenvalues --- 0.11166 0.12296 0.12365 0.12817 0.14223 Eigenvalues --- 0.14605 0.15471 0.16056 0.16325 0.16412 Eigenvalues --- 0.17659 0.18757 0.22621 0.26944 0.28540 Eigenvalues --- 0.29255 0.30843 0.34130 0.34373 0.34437 Eigenvalues --- 0.34546 0.34709 0.34746 0.34856 0.35104 Eigenvalues --- 0.35128 0.35361 0.35512 0.355871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.34460578D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01560 -0.01560 Iteration 1 RMS(Cart)= 0.00031244 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89843 0.00002 0.00000 0.00004 0.00005 2.89848 R2 2.06597 -0.00001 -0.00000 -0.00003 -0.00003 2.06594 R3 2.06661 0.00000 0.00000 0.00001 0.00001 2.06662 R4 2.06790 -0.00000 -0.00000 -0.00001 -0.00001 2.06789 R5 2.92483 0.00003 -0.00001 0.00008 0.00007 2.92490 R6 2.89849 -0.00001 -0.00001 -0.00004 -0.00005 2.89844 R7 2.07211 -0.00001 0.00000 -0.00001 -0.00001 2.07210 R8 2.89237 0.00001 0.00000 0.00005 0.00005 2.89242 R9 2.06937 -0.00001 0.00000 -0.00003 -0.00003 2.06935 R10 2.06911 0.00001 0.00000 0.00001 0.00001 2.06913 R11 2.06525 -0.00001 -0.00000 -0.00003 -0.00004 2.06521 R12 2.06735 -0.00001 -0.00000 -0.00002 -0.00003 2.06733 R13 2.06597 0.00000 0.00000 -0.00000 0.00000 2.06597 R14 2.06627 0.00001 0.00000 0.00002 0.00002 2.06629 R15 2.06885 0.00000 -0.00000 0.00001 0.00000 2.06885 R16 2.06577 0.00000 0.00000 0.00001 0.00001 2.06577 A1 1.94562 -0.00002 -0.00000 -0.00011 -0.00011 1.94550 A2 1.94846 0.00002 -0.00001 0.00010 0.00010 1.94855 A3 1.92866 -0.00000 0.00000 0.00002 0.00002 1.92868 A4 1.87819 -0.00000 0.00000 -0.00005 -0.00005 1.87814 A5 1.88078 0.00001 0.00001 0.00012 0.00013 1.88091 A6 1.87923 -0.00001 -0.00000 -0.00009 -0.00009 1.87914 A7 1.94373 -0.00027 0.00000 0.00011 0.00012 1.94385 A8 1.92256 0.00102 0.00002 -0.00006 -0.00004 1.92252 A9 1.88784 -0.00077 -0.00002 -0.00004 -0.00006 1.88778 A10 1.94516 -0.00003 0.00001 0.00009 0.00010 1.94526 A11 1.88353 0.00000 -0.00002 -0.00004 -0.00006 1.88347 A12 1.87849 0.00001 0.00000 -0.00008 -0.00008 1.87841 A13 1.98467 0.00000 -0.00000 -0.00004 -0.00004 1.98463 A14 1.91100 0.00004 -0.00001 0.00007 0.00006 1.91106 A15 1.90683 -0.00002 0.00001 0.00009 0.00010 1.90692 A16 1.91993 -0.00095 -0.00002 -0.00009 -0.00011 1.91982 A17 1.88838 0.00095 0.00003 0.00002 0.00005 1.88843 A18 1.84787 -0.00001 -0.00001 -0.00005 -0.00006 1.84781 A19 1.94551 -0.00000 0.00001 0.00000 0.00001 1.94552 A20 1.94789 -0.00001 -0.00002 -0.00008 -0.00009 1.94780 A21 1.93452 -0.00001 0.00001 -0.00008 -0.00007 1.93445 A22 1.87579 0.00001 0.00000 0.00010 0.00011 1.87590 A23 1.88025 0.00000 -0.00000 0.00004 0.00004 1.88029 A24 1.87665 0.00001 -0.00000 0.00002 0.00002 1.87667 A25 1.94427 0.00001 0.00001 0.00001 0.00002 1.94428 A26 1.93405 0.00001 0.00000 0.00008 0.00008 1.93413 A27 1.94317 0.00001 -0.00000 0.00004 0.00004 1.94321 A28 1.87798 -0.00001 -0.00001 -0.00008 -0.00008 1.87789 A29 1.88268 -0.00001 -0.00000 -0.00006 -0.00007 1.88261 A30 1.87885 -0.00000 0.00000 0.00000 0.00000 1.87885 D1 -3.05840 0.00038 -0.00000 -0.00010 -0.00010 -3.05850 D2 1.05733 -0.00012 -0.00003 -0.00025 -0.00028 1.05704 D3 -0.99143 -0.00026 -0.00003 -0.00011 -0.00013 -0.99156 D4 -0.95722 0.00038 -0.00000 -0.00016 -0.00017 -0.95739 D5 -3.12468 -0.00013 -0.00003 -0.00032 -0.00035 -3.12503 D6 1.10976 -0.00026 -0.00003 -0.00017 -0.00021 1.10955 D7 1.13374 0.00038 -0.00001 -0.00019 -0.00020 1.13354 D8 -1.03372 -0.00013 -0.00004 -0.00035 -0.00039 -1.03410 D9 -3.08247 -0.00026 -0.00004 -0.00020 -0.00024 -3.08271 D10 1.67551 -0.00231 0.00000 0.00000 -0.00000 1.67551 D11 -0.47984 -0.00111 0.00003 0.00009 0.00012 -0.47971 D12 -2.49623 -0.00111 0.00004 0.00006 0.00011 -2.49612 D13 -2.45304 -0.00121 0.00004 0.00007 0.00011 -2.45292 D14 1.67480 -0.00000 0.00007 0.00017 0.00024 1.67504 D15 -0.34159 -0.00000 0.00008 0.00014 0.00022 -0.34137 D16 -0.39405 -0.00121 0.00003 0.00000 0.00004 -0.39401 D17 -2.54940 -0.00000 0.00007 0.00010 0.00016 -2.54924 D18 1.71740 -0.00000 0.00007 0.00007 0.00014 1.71754 D19 -0.97267 0.00024 -0.00002 -0.00018 -0.00020 -0.97287 D20 1.11755 0.00024 -0.00003 -0.00021 -0.00024 1.11731 D21 -3.07503 0.00024 -0.00002 -0.00013 -0.00015 -3.07518 D22 -3.13930 -0.00013 -0.00005 -0.00035 -0.00040 -3.13970 D23 -1.04907 -0.00013 -0.00005 -0.00039 -0.00044 -1.04951 D24 1.04153 -0.00012 -0.00005 -0.00030 -0.00035 1.04118 D25 1.08187 -0.00012 -0.00004 -0.00030 -0.00034 1.08153 D26 -3.11109 -0.00012 -0.00004 -0.00034 -0.00038 -3.11147 D27 -1.02049 -0.00012 -0.00004 -0.00025 -0.00029 -1.02078 D28 -3.11347 0.00044 -0.00001 0.00073 0.00072 -3.11275 D29 -1.01580 0.00045 -0.00001 0.00081 0.00080 -1.01500 D30 1.07547 0.00044 -0.00002 0.00073 0.00071 1.07618 D31 -0.96299 -0.00022 -0.00003 0.00072 0.00069 -0.96230 D32 1.13468 -0.00022 -0.00004 0.00080 0.00076 1.13545 D33 -3.05723 -0.00022 -0.00005 0.00072 0.00068 -3.05655 D34 1.04798 -0.00022 -0.00004 0.00062 0.00059 1.04857 D35 -3.13754 -0.00021 -0.00004 0.00071 0.00067 -3.13687 D36 -1.04627 -0.00022 -0.00005 0.00063 0.00058 -1.04569 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-2.419636D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5478 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5338 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0965 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0951 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4756 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6383 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.504 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6122 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7605 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3674 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 110.1545 -DE/DX = 0.001 ! ! A9 A(1,2,17) 108.1653 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 111.4496 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.9185 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.6295 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7131 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4925 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2531 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.004 -DE/DX = -0.001 ! ! A17 A(4,3,12) 108.1963 -DE/DX = 0.001 ! ! A18 A(11,3,12) 105.8749 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4698 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6059 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8399 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4751 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7305 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.524 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3983 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.813 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3357 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6001 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8695 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.65 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.2337 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) 60.5803 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -56.8045 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -54.8448 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) -179.0308 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 63.5844 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 64.9584 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -59.2276 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -176.6124 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 95.9998 -DE/DX = -0.0023 ! ! D11 D(1,2,3,11) -27.4926 -DE/DX = -0.0011 ! ! D12 D(1,2,3,12) -143.0232 -DE/DX = -0.0011 ! ! D13 D(13,2,3,4) -140.5486 -DE/DX = -0.0012 ! ! D14 D(13,2,3,11) 95.959 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -19.5716 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -22.5774 -DE/DX = -0.0012 ! ! D17 D(17,2,3,11) -146.0698 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 98.3996 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.73 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 64.0311 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -176.1862 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) -179.8686 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -60.1074 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 59.6753 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 61.9865 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -178.2524 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -58.4697 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -178.3885 -DE/DX = 0.0004 ! ! D29 D(2,3,4,6) -58.2009 -DE/DX = 0.0004 ! ! D30 D(2,3,4,7) 61.6201 -DE/DX = 0.0004 ! ! D31 D(11,3,4,5) -55.1751 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 65.0126 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -175.1665 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 60.0447 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) -179.7677 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -59.9467 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01012913 RMS(Int)= 0.00629755 Iteration 2 RMS(Cart)= 0.00006222 RMS(Int)= 0.00629743 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00629743 Iteration 1 RMS(Cart)= 0.00673850 RMS(Int)= 0.00420135 Iteration 2 RMS(Cart)= 0.00448714 RMS(Int)= 0.00464444 Iteration 3 RMS(Cart)= 0.00298976 RMS(Int)= 0.00534278 Iteration 4 RMS(Cart)= 0.00199289 RMS(Int)= 0.00592779 Iteration 5 RMS(Cart)= 0.00132878 RMS(Int)= 0.00635619 Iteration 6 RMS(Cart)= 0.00088615 RMS(Int)= 0.00665554 Iteration 7 RMS(Cart)= 0.00059105 RMS(Int)= 0.00686047 Iteration 8 RMS(Cart)= 0.00039425 RMS(Int)= 0.00699929 Iteration 9 RMS(Cart)= 0.00026299 RMS(Int)= 0.00709278 Iteration 10 RMS(Cart)= 0.00017544 RMS(Int)= 0.00715552 Iteration 11 RMS(Cart)= 0.00011704 RMS(Int)= 0.00719755 Iteration 12 RMS(Cart)= 0.00007808 RMS(Int)= 0.00722566 Iteration 13 RMS(Cart)= 0.00005209 RMS(Int)= 0.00724444 Iteration 14 RMS(Cart)= 0.00003475 RMS(Int)= 0.00725698 Iteration 15 RMS(Cart)= 0.00002319 RMS(Int)= 0.00726536 Iteration 16 RMS(Cart)= 0.00001547 RMS(Int)= 0.00727095 Iteration 17 RMS(Cart)= 0.00001032 RMS(Int)= 0.00727468 Iteration 18 RMS(Cart)= 0.00000688 RMS(Int)= 0.00727717 Iteration 19 RMS(Cart)= 0.00000459 RMS(Int)= 0.00727883 Iteration 20 RMS(Cart)= 0.00000306 RMS(Int)= 0.00727994 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00728068 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00728117 Iteration 23 RMS(Cart)= 0.00000091 RMS(Int)= 0.00728150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254704 -0.696733 -0.168189 2 6 0 0.146906 -0.161898 1.212190 3 6 0 1.612985 -0.513648 1.562262 4 6 0 2.592955 0.640123 1.335470 5 1 0 3.617672 0.348232 1.578595 6 1 0 2.585250 0.976360 0.294417 7 1 0 2.334098 1.498826 1.960720 8 1 0 -1.266372 -0.383706 -0.439770 9 1 0 0.422444 -0.342670 -0.950623 10 1 0 -0.229868 -1.790716 -0.177517 11 1 0 1.913137 -1.412153 1.012949 12 1 0 1.678906 -0.774947 2.623516 13 6 0 -0.830208 -0.725078 2.251703 14 1 0 -1.865659 -0.480265 1.999694 15 1 0 -0.752315 -1.815633 2.308176 16 1 0 -0.624280 -0.326018 3.248371 17 1 0 0.050484 0.930306 1.223592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533880 0.000000 3 C 2.552694 1.547794 0.000000 4 C 3.486737 2.577128 1.530674 0.000000 5 H 4.374758 3.527138 2.182172 1.092866 0.000000 6 H 3.328451 2.843143 2.184686 1.094032 1.763392 7 H 4.006823 2.846420 2.174586 1.093304 1.765630 8 H 1.093258 2.185297 3.509375 4.369680 5.335111 9 H 1.093660 2.187776 2.785896 3.302003 4.133252 10 H 1.094305 2.174004 2.837930 4.020751 4.739472 11 H 2.570301 2.173110 1.095056 2.185866 2.514826 12 H 3.396849 2.171335 1.094935 2.120606 2.472287 13 C 2.487547 1.533790 2.547396 3.797539 4.624793 14 H 2.709567 2.184477 3.506198 4.644965 5.561533 15 H 2.762597 2.178216 2.801106 4.262361 4.930658 16 H 3.456429 2.183505 2.807761 3.865646 4.608354 17 H 2.162742 1.096512 2.154325 2.561422 3.631759 6 7 8 9 10 6 H 0.000000 7 H 1.764260 0.000000 8 H 4.150157 4.719074 0.000000 9 H 2.822711 3.939727 1.764867 0.000000 10 H 3.975465 4.686904 1.767143 1.766364 0.000000 11 H 2.583219 3.090190 3.643813 2.687299 2.480522 12 H 3.051760 2.457360 4.267488 3.813140 3.538502 13 C 4.288498 3.878563 2.747872 3.459808 2.719762 14 H 4.984006 4.642874 2.513852 3.736137 3.022142 15 H 4.794767 4.542280 3.141000 3.764234 2.540127 16 H 4.552265 3.706764 3.744061 4.327524 3.746680 17 H 2.700098 2.466063 2.495498 2.546770 3.073381 11 12 13 14 15 11 H 0.000000 12 H 1.747805 0.000000 13 C 3.087479 2.537004 0.000000 14 H 4.015144 3.611085 1.093435 0.000000 15 H 2.990827 2.663325 1.094791 1.765759 0.000000 16 H 3.551801 2.428302 1.093161 1.767486 1.766158 17 H 3.000161 2.742159 2.138441 2.502728 3.059574 16 17 16 H 0.000000 17 H 2.476567 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1231385 3.2142309 2.5424258 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2808108404 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.00D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004470 -0.001069 -0.007295 Rot= 1.000000 0.000530 0.000259 -0.000085 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.830194911 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003131429 0.004827672 -0.003089933 2 6 -0.003574668 -0.006760263 0.001688000 3 6 -0.000957834 0.003291713 0.006379322 4 6 0.001070747 -0.001786343 -0.005605615 5 1 0.000006189 0.000000305 0.000015679 6 1 0.000274817 0.000358756 -0.000087751 7 1 -0.000293663 -0.000386464 0.000041250 8 1 0.000135186 0.000039728 0.000107454 9 1 -0.000073402 -0.000174543 -0.000527735 10 1 0.000159950 0.000248561 0.000314169 11 1 0.001639321 0.001500046 -0.000651370 12 1 -0.001527556 -0.001866208 0.000032134 13 6 0.000550985 0.001114863 0.002821205 14 1 0.000089113 0.000065450 -0.000003136 15 1 0.000114249 0.000129891 -0.000041130 16 1 -0.000266349 -0.000151791 0.000390350 17 1 -0.000478513 -0.000451372 -0.001782894 ------------------------------------------------------------------- Cartesian Forces: Max 0.006760263 RMS 0.002066376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005338549 RMS 0.001246060 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 26 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00254 0.00332 0.01341 0.03682 Eigenvalues --- 0.04183 0.04335 0.04902 0.05076 0.05305 Eigenvalues --- 0.05412 0.05433 0.05487 0.05540 0.07896 Eigenvalues --- 0.11191 0.12303 0.12369 0.12824 0.14234 Eigenvalues --- 0.14586 0.15440 0.16053 0.16329 0.16413 Eigenvalues --- 0.17676 0.18707 0.22643 0.26936 0.28551 Eigenvalues --- 0.29256 0.30829 0.34131 0.34372 0.34438 Eigenvalues --- 0.34546 0.34710 0.34746 0.34857 0.35103 Eigenvalues --- 0.35129 0.35359 0.35512 0.355881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.47727186D-04 EMin= 2.26773179D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02536410 RMS(Int)= 0.00038483 Iteration 2 RMS(Cart)= 0.00043228 RMS(Int)= 0.00008848 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008848 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89861 0.00027 0.00000 0.00017 0.00017 2.89878 R2 2.06596 -0.00014 0.00000 -0.00022 -0.00022 2.06574 R3 2.06672 0.00028 0.00000 0.00016 0.00016 2.06688 R4 2.06794 -0.00025 0.00000 -0.00010 -0.00010 2.06783 R5 2.92491 -0.00002 0.00000 0.00404 0.00404 2.92895 R6 2.89844 0.00141 0.00000 -0.00018 -0.00018 2.89826 R7 2.07211 -0.00043 0.00000 -0.00039 -0.00039 2.07172 R8 2.89255 0.00014 0.00000 0.00039 0.00039 2.89294 R9 2.06936 -0.00045 0.00000 -0.00074 -0.00074 2.06861 R10 2.06913 0.00038 0.00000 -0.00012 -0.00012 2.06901 R11 2.06522 0.00001 0.00000 -0.00029 -0.00029 2.06493 R12 2.06742 0.00019 0.00000 -0.00017 -0.00017 2.06725 R13 2.06605 -0.00021 0.00000 -0.00005 -0.00005 2.06599 R14 2.06629 -0.00007 0.00000 0.00024 0.00024 2.06653 R15 2.06886 -0.00012 0.00000 -0.00000 -0.00000 2.06885 R16 2.06578 0.00025 0.00000 0.00011 0.00011 2.06589 A1 1.94551 -0.00018 0.00000 -0.00081 -0.00081 1.94470 A2 1.94855 0.00083 0.00000 0.00020 0.00020 1.94875 A3 1.92870 -0.00062 0.00000 0.00056 0.00056 1.92925 A4 1.87814 -0.00023 0.00000 -0.00016 -0.00016 1.87799 A5 1.88087 0.00029 0.00000 0.00128 0.00128 1.88215 A6 1.87916 -0.00010 0.00000 -0.00106 -0.00106 1.87810 A7 1.95229 -0.00203 0.00000 -0.00669 -0.00696 1.94532 A8 1.89135 0.00505 0.00000 0.03047 0.03052 1.92187 A9 1.91096 -0.00237 0.00000 -0.02445 -0.02449 1.88647 A10 1.94625 -0.00147 0.00000 0.00137 0.00129 1.94753 A11 1.88316 0.00136 0.00000 0.00028 0.00010 1.88326 A12 1.87829 -0.00061 0.00000 -0.00189 -0.00168 1.87661 A13 1.98407 0.00014 0.00000 -0.00033 -0.00053 1.98354 A14 1.90990 0.00134 0.00000 0.00360 0.00336 1.91326 A15 1.90761 -0.00131 0.00000 0.00156 0.00135 1.90896 A16 1.94837 -0.00327 0.00000 -0.03043 -0.03038 1.91799 A17 1.85974 0.00321 0.00000 0.02828 0.02831 1.88806 A18 1.84823 -0.00009 0.00000 -0.00160 -0.00136 1.84687 A19 1.94552 0.00000 0.00000 0.00032 0.00032 1.94584 A20 1.94781 0.00074 0.00000 -0.00151 -0.00151 1.94630 A21 1.93447 -0.00077 0.00000 -0.00068 -0.00068 1.93378 A22 1.87589 -0.00023 0.00000 0.00146 0.00146 1.87735 A23 1.88026 0.00025 0.00000 0.00048 0.00048 1.88074 A24 1.87668 0.00001 0.00000 0.00005 0.00005 1.87673 A25 1.94428 -0.00017 0.00000 0.00015 0.00015 1.94444 A26 1.93413 -0.00026 0.00000 0.00064 0.00064 1.93477 A27 1.94321 0.00067 0.00000 0.00038 0.00038 1.94359 A28 1.87789 0.00014 0.00000 -0.00044 -0.00044 1.87745 A29 1.88261 -0.00021 0.00000 -0.00077 -0.00077 1.88185 A30 1.87885 -0.00019 0.00000 -0.00003 -0.00003 1.87882 D1 -3.07009 0.00038 0.00000 0.00939 0.00933 -3.06076 D2 1.06056 0.00005 0.00000 -0.00919 -0.00928 1.05128 D3 -0.98351 -0.00077 0.00000 -0.01068 -0.01052 -0.99404 D4 -0.96897 0.00054 0.00000 0.00877 0.00871 -0.96026 D5 -3.12150 0.00021 0.00000 -0.00982 -0.00990 -3.13141 D6 1.11761 -0.00061 0.00000 -0.01130 -0.01115 1.10646 D7 1.12199 0.00055 0.00000 0.00794 0.00788 1.12987 D8 -1.03055 0.00022 0.00000 -0.01064 -0.01073 -1.04128 D9 -3.07462 -0.00060 0.00000 -0.01213 -0.01197 -3.08660 D10 1.74533 -0.00534 0.00000 0.00000 -0.00000 1.74532 D11 -0.44610 -0.00218 0.00000 0.03765 0.03769 -0.40840 D12 -2.46274 -0.00208 0.00000 0.03669 0.03669 -2.42605 D13 -2.41667 -0.00131 0.00000 0.03553 0.03546 -2.38121 D14 1.67509 0.00185 0.00000 0.07317 0.07315 1.74824 D15 -0.34155 0.00195 0.00000 0.07222 0.07215 -0.26940 D16 -0.35753 -0.00206 0.00000 0.03419 0.03421 -0.32332 D17 -2.54896 0.00111 0.00000 0.07183 0.07190 -2.47705 D18 1.71758 0.00120 0.00000 0.07088 0.07090 1.78849 D19 -0.97994 0.00018 0.00000 0.00279 0.00282 -0.97712 D20 1.11025 0.00008 0.00000 0.00276 0.00279 1.11304 D21 -3.08225 0.00011 0.00000 0.00340 0.00343 -3.07882 D22 -3.13611 0.00021 0.00000 -0.01079 -0.01088 3.13619 D23 -1.04593 0.00011 0.00000 -0.01082 -0.01091 -1.05683 D24 1.04476 0.00014 0.00000 -0.01018 -0.01027 1.03449 D25 1.08501 -0.00023 0.00000 -0.01075 -0.01070 1.07432 D26 -3.10799 -0.00033 0.00000 -0.01078 -0.01073 -3.11871 D27 -1.01730 -0.00030 0.00000 -0.01014 -0.01009 -1.02738 D28 -3.12606 0.00032 0.00000 0.01649 0.01648 -3.10959 D29 -1.02832 0.00053 0.00000 0.01754 0.01752 -1.01081 D30 1.06290 0.00052 0.00000 0.01613 0.01612 1.07901 D31 -0.95524 -0.00040 0.00000 -0.00335 -0.00320 -0.95844 D32 1.14250 -0.00018 0.00000 -0.00230 -0.00216 1.14034 D33 -3.04947 -0.00020 0.00000 -0.00371 -0.00356 -3.05303 D34 1.05483 -0.00033 0.00000 -0.00458 -0.00471 1.05012 D35 -3.13062 -0.00012 0.00000 -0.00354 -0.00367 -3.13429 D36 -1.03940 -0.00014 0.00000 -0.00494 -0.00507 -1.04447 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.099597 0.001800 NO RMS Displacement 0.025375 0.001200 NO Predicted change in Energy=-3.341170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245565 -0.704978 -0.176821 2 6 0 0.141031 -0.175561 1.210018 3 6 0 1.611005 -0.521154 1.559345 4 6 0 2.583116 0.641626 1.343624 5 1 0 3.611849 0.350450 1.569350 6 1 0 2.560055 0.997218 0.309348 7 1 0 2.326680 1.486662 1.988144 8 1 0 -1.254664 -0.391482 -0.456828 9 1 0 0.438899 -0.346442 -0.950930 10 1 0 -0.218161 -1.798786 -0.191527 11 1 0 1.933245 -1.389254 0.975524 12 1 0 1.672575 -0.827651 2.608638 13 6 0 -0.831235 -0.710511 2.268669 14 1 0 -1.866881 -0.460402 2.022184 15 1 0 -0.763589 -1.800568 2.344591 16 1 0 -0.612662 -0.295295 3.256067 17 1 0 0.045733 0.916509 1.196160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533969 0.000000 3 C 2.548512 1.549932 0.000000 4 C 3.482317 2.578648 1.530879 0.000000 5 H 4.363792 3.528793 2.182468 1.092715 0.000000 6 H 3.317429 2.835189 2.183722 1.093940 1.764138 7 H 4.013328 2.854036 2.174254 1.093276 1.765793 8 H 1.093144 2.184711 3.506255 4.363198 5.323420 9 H 1.093747 2.188064 2.775939 3.292252 4.111579 10 H 1.094250 2.174444 2.836149 4.019881 4.731688 11 H 2.557997 2.177171 1.094662 2.163863 2.489359 12 H 3.384242 2.174164 1.094874 2.141990 2.495761 13 C 2.514649 1.533693 2.550202 3.787054 4.621220 14 H 2.743010 2.184596 3.509074 4.634370 5.556889 15 H 2.797532 2.178587 2.809308 4.262239 4.936834 16 H 3.476683 2.183737 2.806168 3.840347 4.594398 17 H 2.144563 1.096307 2.156120 2.556486 3.629996 6 7 8 9 10 6 H 0.000000 7 H 1.764193 0.000000 8 H 4.131295 4.725604 0.000000 9 H 2.809453 3.944888 1.764744 0.000000 10 H 3.973285 4.692690 1.767831 1.765708 0.000000 11 H 2.555765 3.074261 3.634549 2.651746 2.481586 12 H 3.066677 2.483729 4.260992 3.797900 3.515524 13 C 4.272719 3.857290 2.776581 3.480173 2.759123 14 H 4.965504 4.623653 2.554419 3.764175 3.067583 15 H 4.797544 4.525781 3.174055 3.797489 2.594106 16 H 4.518836 3.663705 3.769218 4.336730 3.781801 17 H 2.667351 2.480933 2.476740 2.521828 3.060742 11 12 13 14 15 11 H 0.000000 12 H 1.746542 0.000000 13 C 3.126542 2.529499 0.000000 14 H 4.049595 3.606460 1.093560 0.000000 15 H 3.052284 2.636510 1.094790 1.765573 0.000000 16 H 3.588770 2.434107 1.093222 1.767143 1.766186 17 H 2.987964 2.771968 2.136947 2.497257 3.058824 16 17 16 H 0.000000 17 H 2.478946 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0167746 3.2325391 2.5425597 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.1634148155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.24D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000045 -0.007961 0.000228 Rot= 0.999999 0.001061 0.000472 -0.000002 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830528547 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992240 0.002186110 -0.001030105 2 6 -0.000761565 -0.003334337 0.000422281 3 6 -0.000346877 0.001981325 0.002929799 4 6 0.000076084 -0.000814009 -0.002240510 5 1 0.000096265 0.000007970 0.000016089 6 1 0.000079015 0.000003613 -0.000046712 7 1 0.000055321 0.000069358 -0.000040296 8 1 -0.000098480 -0.000090252 -0.000028908 9 1 0.000035958 0.000059195 0.000111943 10 1 -0.000095224 -0.000016769 0.000028959 11 1 -0.000052910 -0.000048411 -0.000156625 12 1 -0.000133488 -0.000060518 -0.000037631 13 6 -0.000085129 -0.000026656 0.000202218 14 1 0.000070284 0.000025137 -0.000031627 15 1 0.000065160 0.000018478 -0.000006005 16 1 0.000044969 -0.000009956 -0.000005277 17 1 0.000058377 0.000049721 -0.000087595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334337 RMS 0.000854295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238029 RMS 0.000435021 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 26 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.34D-04 DEPred=-3.34D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.0735D+00 5.3525D-01 Trust test= 9.99D-01 RLast= 1.78D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00254 0.00332 0.01362 0.03661 Eigenvalues --- 0.04191 0.04391 0.04860 0.05072 0.05308 Eigenvalues --- 0.05418 0.05436 0.05486 0.05538 0.07893 Eigenvalues --- 0.11099 0.12291 0.12370 0.12802 0.14118 Eigenvalues --- 0.14667 0.15477 0.15977 0.16321 0.16454 Eigenvalues --- 0.17700 0.18732 0.22601 0.26897 0.28459 Eigenvalues --- 0.29277 0.30853 0.34167 0.34373 0.34437 Eigenvalues --- 0.34544 0.34708 0.34748 0.34855 0.35104 Eigenvalues --- 0.35129 0.35353 0.35512 0.355871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.23298008D-06 EMin= 2.27265682D-03 Quartic linear search produced a step of 0.03524. Iteration 1 RMS(Cart)= 0.00317177 RMS(Int)= 0.00001023 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89878 -0.00012 0.00001 -0.00028 -0.00028 2.89850 R2 2.06574 0.00007 -0.00001 0.00025 0.00024 2.06598 R3 2.06688 -0.00004 0.00001 -0.00020 -0.00019 2.06669 R4 2.06783 0.00001 -0.00000 0.00007 0.00006 2.06790 R5 2.92895 -0.00037 0.00014 -0.00108 -0.00094 2.92800 R6 2.89826 0.00005 -0.00001 -0.00002 -0.00003 2.89823 R7 2.07172 0.00005 -0.00001 0.00019 0.00018 2.07190 R8 2.89294 -0.00004 0.00001 -0.00040 -0.00039 2.89255 R9 2.06861 0.00011 -0.00003 0.00036 0.00034 2.06895 R10 2.06901 -0.00003 -0.00000 -0.00011 -0.00012 2.06890 R11 2.06493 0.00009 -0.00001 0.00029 0.00028 2.06521 R12 2.06725 0.00004 -0.00001 0.00016 0.00016 2.06740 R13 2.06599 0.00002 -0.00000 0.00010 0.00010 2.06609 R14 2.06653 -0.00005 0.00001 -0.00015 -0.00015 2.06638 R15 2.06885 -0.00001 -0.00000 -0.00004 -0.00004 2.06882 R16 2.06589 0.00000 0.00000 -0.00001 -0.00001 2.06588 A1 1.94470 0.00011 -0.00003 0.00066 0.00063 1.94533 A2 1.94875 -0.00018 0.00001 -0.00138 -0.00137 1.94738 A3 1.92925 0.00000 0.00002 0.00012 0.00014 1.92939 A4 1.87799 0.00006 -0.00001 0.00077 0.00077 1.87876 A5 1.88215 -0.00009 0.00005 -0.00099 -0.00095 1.88120 A6 1.87810 0.00010 -0.00004 0.00085 0.00081 1.87891 A7 1.94532 -0.00037 -0.00025 -0.00048 -0.00073 1.94459 A8 1.92187 0.00119 0.00108 0.00075 0.00183 1.92370 A9 1.88647 -0.00077 -0.00086 -0.00017 -0.00104 1.88543 A10 1.94753 -0.00016 0.00005 -0.00054 -0.00049 1.94704 A11 1.88326 0.00006 0.00000 -0.00023 -0.00023 1.88303 A12 1.87661 0.00002 -0.00006 0.00070 0.00064 1.87726 A13 1.98354 0.00007 -0.00002 0.00040 0.00037 1.98392 A14 1.91326 -0.00003 0.00012 -0.00096 -0.00085 1.91241 A15 1.90896 -0.00014 0.00005 -0.00083 -0.00079 1.90816 A16 1.91799 -0.00089 -0.00107 0.00046 -0.00060 1.91739 A17 1.88806 0.00097 0.00100 0.00051 0.00151 1.88957 A18 1.84687 0.00003 -0.00005 0.00043 0.00039 1.84726 A19 1.94584 0.00001 0.00001 -0.00006 -0.00005 1.94579 A20 1.94630 0.00003 -0.00005 0.00014 0.00009 1.94639 A21 1.93378 0.00013 -0.00002 0.00125 0.00123 1.93501 A22 1.87735 -0.00006 0.00005 -0.00074 -0.00069 1.87666 A23 1.88074 -0.00006 0.00002 -0.00047 -0.00045 1.88029 A24 1.87673 -0.00006 0.00000 -0.00021 -0.00020 1.87653 A25 1.94444 -0.00006 0.00001 -0.00011 -0.00011 1.94433 A26 1.93477 -0.00005 0.00002 -0.00038 -0.00036 1.93441 A27 1.94359 -0.00002 0.00001 -0.00040 -0.00039 1.94320 A28 1.87745 0.00007 -0.00002 0.00062 0.00060 1.87805 A29 1.88185 0.00005 -0.00003 0.00049 0.00046 1.88231 A30 1.87882 0.00002 -0.00000 -0.00016 -0.00016 1.87866 D1 -3.06076 0.00031 0.00033 -0.00177 -0.00145 -3.06221 D2 1.05128 -0.00008 -0.00033 -0.00129 -0.00162 1.04966 D3 -0.99404 -0.00031 -0.00037 -0.00244 -0.00281 -0.99684 D4 -0.96026 0.00034 0.00031 -0.00128 -0.00098 -0.96124 D5 -3.13141 -0.00005 -0.00035 -0.00079 -0.00114 -3.13255 D6 1.10646 -0.00028 -0.00039 -0.00195 -0.00233 1.10413 D7 1.12987 0.00035 0.00028 -0.00103 -0.00076 1.12911 D8 -1.04128 -0.00004 -0.00038 -0.00055 -0.00093 -1.04221 D9 -3.08660 -0.00027 -0.00042 -0.00170 -0.00212 -3.08871 D10 1.74532 -0.00224 -0.00000 0.00000 0.00000 1.74533 D11 -0.40840 -0.00111 0.00133 -0.00016 0.00117 -0.40724 D12 -2.42605 -0.00104 0.00129 0.00033 0.00162 -2.42443 D13 -2.38121 -0.00108 0.00125 0.00023 0.00148 -2.37973 D14 1.74824 0.00005 0.00258 0.00007 0.00265 1.75089 D15 -0.26940 0.00011 0.00254 0.00056 0.00310 -0.26631 D16 -0.32332 -0.00112 0.00121 0.00063 0.00184 -0.32148 D17 -2.47705 0.00001 0.00253 0.00047 0.00300 -2.47405 D18 1.78849 0.00008 0.00250 0.00096 0.00346 1.79194 D19 -0.97712 0.00018 0.00010 -0.00061 -0.00051 -0.97763 D20 1.11304 0.00020 0.00010 -0.00016 -0.00006 1.11298 D21 -3.07882 0.00017 0.00012 -0.00088 -0.00076 -3.07958 D22 3.13619 -0.00009 -0.00038 -0.00016 -0.00054 3.13565 D23 -1.05683 -0.00008 -0.00038 0.00030 -0.00009 -1.05692 D24 1.03449 -0.00011 -0.00036 -0.00043 -0.00079 1.03370 D25 1.07432 -0.00009 -0.00038 -0.00000 -0.00038 1.07394 D26 -3.11871 -0.00007 -0.00038 0.00045 0.00007 -3.11864 D27 -1.02738 -0.00010 -0.00036 -0.00027 -0.00063 -1.02801 D28 -3.10959 0.00041 0.00058 -0.00835 -0.00777 -3.11735 D29 -1.01081 0.00037 0.00062 -0.00923 -0.00861 -1.01942 D30 1.07901 0.00040 0.00057 -0.00856 -0.00799 1.07103 D31 -0.95844 -0.00026 -0.00011 -0.00896 -0.00907 -0.96751 D32 1.14034 -0.00030 -0.00008 -0.00985 -0.00992 1.13042 D33 -3.05303 -0.00027 -0.00013 -0.00917 -0.00929 -3.06232 D34 1.05012 -0.00016 -0.00017 -0.00792 -0.00809 1.04203 D35 -3.13429 -0.00020 -0.00013 -0.00880 -0.00893 3.13996 D36 -1.04447 -0.00017 -0.00018 -0.00813 -0.00831 -1.05278 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.013635 0.001800 NO RMS Displacement 0.003172 0.001200 NO Predicted change in Energy=-2.487198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245436 -0.704324 -0.177094 2 6 0 0.140463 -0.175841 1.210133 3 6 0 1.610137 -0.521429 1.558517 4 6 0 2.582291 0.641234 1.343826 5 1 0 3.610107 0.351785 1.576565 6 1 0 2.565481 0.992320 0.307805 7 1 0 2.322331 1.489350 1.982958 8 1 0 -1.255200 -0.392599 -0.457177 9 1 0 0.439227 -0.343365 -0.949755 10 1 0 -0.216812 -1.798118 -0.192989 11 1 0 1.931916 -1.388351 0.972360 12 1 0 1.670982 -0.830404 2.607062 13 6 0 -0.830600 -0.710468 2.270030 14 1 0 -1.866377 -0.460025 2.024780 15 1 0 -0.762577 -1.800484 2.345943 16 1 0 -0.610168 -0.295258 3.257013 17 1 0 0.045667 0.916359 1.195579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533822 0.000000 3 C 2.547341 1.549433 0.000000 4 C 3.481345 2.578374 1.530673 0.000000 5 H 4.365306 3.528610 2.182363 1.092864 0.000000 6 H 3.318882 2.838928 2.183666 1.094022 1.763883 7 H 4.008922 2.851433 2.174995 1.093330 1.765667 8 H 1.093272 2.185128 3.505678 4.363344 5.325545 9 H 1.093645 2.186879 2.773835 3.289783 4.113393 10 H 1.094284 2.174438 2.834687 4.018360 4.732727 11 H 2.555386 2.176240 1.094840 2.163375 2.491879 12 H 3.382318 2.173097 1.094813 2.142887 2.493933 13 C 2.516122 1.533679 2.549350 3.785865 4.618349 14 H 2.745065 2.184449 3.508179 4.633262 5.554441 15 H 2.799056 2.178304 2.808166 4.260794 4.934022 16 H 3.477564 2.183443 2.804602 3.837850 4.588386 17 H 2.143732 1.096403 2.155580 2.555804 3.628930 6 7 8 9 10 6 H 0.000000 7 H 1.764171 0.000000 8 H 4.135312 4.721729 0.000000 9 H 2.808285 3.937731 1.765260 0.000000 10 H 3.972215 4.689290 1.767351 1.766179 0.000000 11 H 2.551594 3.074882 3.632190 2.648517 2.478503 12 H 3.067415 2.488980 4.259551 3.795441 3.512908 13 C 4.275884 3.855202 2.778306 3.480552 2.761554 14 H 4.969776 4.620291 2.556989 3.765273 3.070840 15 H 4.798930 4.524536 3.175263 3.798572 2.596929 16 H 4.521109 3.661638 3.771040 4.335947 3.783626 17 H 2.672709 2.476183 2.477343 2.518780 3.060294 11 12 13 14 15 11 H 0.000000 12 H 1.746895 0.000000 13 C 3.126494 2.527031 0.000000 14 H 4.049248 3.604045 1.093482 0.000000 15 H 3.052356 2.632765 1.094771 1.765884 0.000000 16 H 3.588409 2.431555 1.093217 1.767373 1.766063 17 H 2.986545 2.772204 2.137488 2.497583 3.059057 16 17 16 H 0.000000 17 H 2.479444 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0124582 3.2350414 2.5434285 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.1825910196 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.24D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000616 0.000277 0.000358 Rot= 1.000000 -0.000065 -0.000063 0.000012 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.830530959 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722537 0.002047720 -0.000922810 2 6 -0.000820638 -0.003065791 0.000332471 3 6 -0.000248761 0.001790662 0.002836655 4 6 0.000334062 -0.000737597 -0.002232036 5 1 0.000021543 -0.000001764 -0.000013247 6 1 0.000010679 0.000004338 0.000002447 7 1 0.000004946 -0.000010978 -0.000003970 8 1 -0.000002667 -0.000016901 -0.000023722 9 1 -0.000002123 0.000005576 0.000001762 10 1 -0.000019165 -0.000007707 0.000002412 11 1 -0.000005973 -0.000007591 -0.000004057 12 1 0.000014661 -0.000002407 -0.000007853 13 6 -0.000041969 -0.000008783 0.000046980 14 1 0.000015703 -0.000000653 -0.000002358 15 1 0.000014639 0.000001720 -0.000011788 16 1 0.000007616 0.000006779 -0.000011911 17 1 -0.000005091 0.000003376 0.000011025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065791 RMS 0.000800859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002108220 RMS 0.000403735 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 26 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.41D-06 DEPred=-2.49D-06 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 1.0735D+00 8.3471D-02 Trust test= 9.70D-01 RLast= 2.78D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00263 0.00333 0.01331 0.03655 Eigenvalues --- 0.04225 0.04411 0.04841 0.05054 0.05297 Eigenvalues --- 0.05408 0.05434 0.05482 0.05538 0.07891 Eigenvalues --- 0.11129 0.12261 0.12397 0.12866 0.13454 Eigenvalues --- 0.14679 0.15477 0.15799 0.16313 0.16388 Eigenvalues --- 0.17697 0.18670 0.22353 0.27091 0.28434 Eigenvalues --- 0.29276 0.31153 0.34107 0.34375 0.34437 Eigenvalues --- 0.34544 0.34695 0.34725 0.34866 0.35105 Eigenvalues --- 0.35122 0.35347 0.35536 0.355891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.53756868D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85863 0.14137 Iteration 1 RMS(Cart)= 0.00061279 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89850 -0.00002 0.00004 -0.00019 -0.00015 2.89835 R2 2.06598 0.00000 -0.00003 0.00006 0.00002 2.06601 R3 2.06669 -0.00000 0.00003 -0.00003 -0.00000 2.06669 R4 2.06790 0.00001 -0.00001 0.00005 0.00004 2.06793 R5 2.92800 0.00002 0.00013 -0.00007 0.00006 2.92807 R6 2.89823 0.00002 0.00000 0.00009 0.00009 2.89833 R7 2.07190 0.00000 -0.00003 0.00005 0.00002 2.07193 R8 2.89255 -0.00002 0.00006 -0.00014 -0.00008 2.89247 R9 2.06895 0.00001 -0.00005 0.00009 0.00004 2.06899 R10 2.06890 -0.00001 0.00002 -0.00005 -0.00003 2.06886 R11 2.06521 0.00002 -0.00004 0.00010 0.00006 2.06527 R12 2.06740 -0.00000 -0.00002 0.00002 0.00000 2.06740 R13 2.06609 -0.00001 -0.00001 -0.00001 -0.00003 2.06607 R14 2.06638 -0.00001 0.00002 -0.00007 -0.00005 2.06633 R15 2.06882 -0.00000 0.00001 -0.00001 -0.00001 2.06881 R16 2.06588 -0.00001 0.00000 -0.00002 -0.00002 2.06586 A1 1.94533 0.00004 -0.00009 0.00034 0.00025 1.94558 A2 1.94738 -0.00001 0.00019 -0.00022 -0.00003 1.94736 A3 1.92939 -0.00000 -0.00002 0.00005 0.00003 1.92942 A4 1.87876 -0.00001 -0.00011 0.00003 -0.00008 1.87868 A5 1.88120 -0.00002 0.00013 -0.00037 -0.00023 1.88097 A6 1.87891 0.00001 -0.00012 0.00016 0.00004 1.87896 A7 1.94459 -0.00026 0.00010 -0.00011 -0.00000 1.94459 A8 1.92370 0.00095 -0.00026 0.00036 0.00010 1.92380 A9 1.88543 -0.00070 0.00015 -0.00006 0.00009 1.88552 A10 1.94704 -0.00005 0.00007 -0.00025 -0.00018 1.94686 A11 1.88303 0.00001 0.00003 0.00003 0.00006 1.88309 A12 1.87726 0.00001 -0.00009 0.00002 -0.00007 1.87719 A13 1.98392 0.00005 -0.00005 0.00028 0.00023 1.98414 A14 1.91241 0.00000 0.00012 -0.00039 -0.00027 1.91214 A15 1.90816 -0.00002 0.00011 0.00006 0.00017 1.90834 A16 1.91739 -0.00087 0.00009 -0.00018 -0.00009 1.91730 A17 1.88957 0.00085 -0.00021 0.00023 0.00002 1.88958 A18 1.84726 -0.00000 -0.00006 -0.00001 -0.00006 1.84720 A19 1.94579 0.00001 0.00001 0.00002 0.00002 1.94581 A20 1.94639 0.00001 -0.00001 0.00007 0.00006 1.94645 A21 1.93501 -0.00000 -0.00017 0.00025 0.00007 1.93508 A22 1.87666 -0.00002 0.00010 -0.00025 -0.00015 1.87651 A23 1.88029 -0.00000 0.00006 -0.00006 0.00000 1.88029 A24 1.87653 -0.00000 0.00003 -0.00005 -0.00002 1.87651 A25 1.94433 -0.00000 0.00001 -0.00002 -0.00001 1.94433 A26 1.93441 -0.00002 0.00005 -0.00022 -0.00017 1.93424 A27 1.94320 -0.00001 0.00006 -0.00017 -0.00011 1.94309 A28 1.87805 0.00001 -0.00009 0.00021 0.00012 1.87817 A29 1.88231 0.00001 -0.00007 0.00016 0.00010 1.88240 A30 1.87866 0.00002 0.00002 0.00007 0.00009 1.87875 D1 -3.06221 0.00034 0.00020 0.00018 0.00039 -3.06182 D2 1.04966 -0.00010 0.00023 0.00032 0.00054 1.05020 D3 -0.99684 -0.00024 0.00040 0.00012 0.00052 -0.99633 D4 -0.96124 0.00034 0.00014 0.00030 0.00044 -0.96080 D5 -3.13255 -0.00010 0.00016 0.00043 0.00060 -3.13196 D6 1.10413 -0.00023 0.00033 0.00024 0.00057 1.10470 D7 1.12911 0.00034 0.00011 0.00039 0.00049 1.12960 D8 -1.04221 -0.00010 0.00013 0.00052 0.00065 -1.04156 D9 -3.08871 -0.00023 0.00030 0.00032 0.00062 -3.08809 D10 1.74533 -0.00211 -0.00000 0.00000 -0.00000 1.74533 D11 -0.40724 -0.00101 -0.00017 0.00033 0.00017 -0.40707 D12 -2.42443 -0.00100 -0.00023 0.00052 0.00030 -2.42414 D13 -2.37973 -0.00109 -0.00021 0.00021 0.00000 -2.37973 D14 1.75089 -0.00000 -0.00037 0.00054 0.00017 1.75106 D15 -0.26631 0.00001 -0.00044 0.00074 0.00030 -0.26601 D16 -0.32148 -0.00111 -0.00026 0.00011 -0.00014 -0.32163 D17 -2.47405 -0.00001 -0.00042 0.00045 0.00002 -2.47402 D18 1.79194 -0.00000 -0.00049 0.00064 0.00015 1.79209 D19 -0.97763 0.00021 0.00007 0.00027 0.00034 -0.97729 D20 1.11298 0.00022 0.00001 0.00037 0.00037 1.11335 D21 -3.07958 0.00021 0.00011 0.00019 0.00030 -3.07928 D22 3.13565 -0.00011 0.00008 0.00032 0.00040 3.13605 D23 -1.05692 -0.00011 0.00001 0.00042 0.00043 -1.05650 D24 1.03370 -0.00011 0.00011 0.00024 0.00035 1.03406 D25 1.07394 -0.00010 0.00005 0.00041 0.00047 1.07440 D26 -3.11864 -0.00010 -0.00001 0.00051 0.00050 -3.11814 D27 -1.02801 -0.00010 0.00009 0.00033 0.00042 -1.02759 D28 -3.11735 0.00042 0.00110 0.00053 0.00162 -3.11573 D29 -1.01942 0.00041 0.00122 0.00027 0.00149 -1.01793 D30 1.07103 0.00042 0.00113 0.00043 0.00156 1.07258 D31 -0.96751 -0.00020 0.00128 0.00008 0.00136 -0.96615 D32 1.13042 -0.00021 0.00140 -0.00018 0.00122 1.13164 D33 -3.06232 -0.00020 0.00131 -0.00002 0.00129 -3.06103 D34 1.04203 -0.00020 0.00114 0.00010 0.00125 1.04328 D35 3.13996 -0.00020 0.00126 -0.00015 0.00111 3.14107 D36 -1.05278 -0.00020 0.00117 0.00000 0.00118 -1.05160 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002294 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-7.115474D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245388 -0.704433 -0.177120 2 6 0 0.140303 -0.175764 1.210006 3 6 0 1.609994 -0.521216 1.558601 4 6 0 2.582329 0.641251 1.343970 5 1 0 3.610319 0.351218 1.575351 6 1 0 2.564699 0.993264 0.308275 7 1 0 2.323387 1.488925 1.984076 8 1 0 -1.254982 -0.392616 -0.457764 9 1 0 0.439612 -0.343875 -0.949668 10 1 0 -0.217185 -1.798262 -0.192757 11 1 0 1.931685 -1.388120 0.972330 12 1 0 1.670883 -0.830356 2.607076 13 6 0 -0.830661 -0.710430 2.270046 14 1 0 -1.866497 -0.460526 2.024607 15 1 0 -0.762021 -1.800382 2.346260 16 1 0 -0.610380 -0.294730 3.256842 17 1 0 0.045336 0.916434 1.195425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533743 0.000000 3 C 2.547300 1.549467 0.000000 4 C 3.481460 2.578556 1.530631 0.000000 5 H 4.364863 3.528767 2.182365 1.092895 0.000000 6 H 3.318791 2.838563 2.183672 1.094023 1.763809 7 H 4.010012 2.852408 2.175000 1.093315 1.765680 8 H 1.093285 2.185246 3.505760 4.363494 5.325223 9 H 1.093645 2.186788 2.773564 3.289754 4.112451 10 H 1.094304 2.174405 2.834904 4.018710 4.732467 11 H 2.555056 2.176085 1.094861 2.163284 2.491333 12 H 3.382262 2.173240 1.094795 2.142849 2.494391 13 C 2.516188 1.533728 2.549265 3.785916 4.618657 14 H 2.745011 2.184470 3.508110 4.633490 5.554842 15 H 2.799189 2.178221 2.807692 4.260380 4.933664 16 H 3.477524 2.183395 2.804528 3.837776 4.589004 17 H 2.143737 1.096416 2.155664 2.556193 3.629451 6 7 8 9 10 6 H 0.000000 7 H 1.764148 0.000000 8 H 4.134905 4.723082 0.000000 9 H 2.808266 3.938861 1.765218 0.000000 10 H 3.972723 4.690277 1.767227 1.766221 0.000000 11 H 2.551992 3.074808 3.631948 2.647793 2.478565 12 H 3.067407 2.488565 4.259759 3.795145 3.512934 13 C 4.275463 3.855769 2.778849 3.480591 2.761363 14 H 4.969386 4.621377 2.557484 3.765376 3.070255 15 H 4.798428 4.524429 3.176062 3.798484 2.596817 16 H 4.520409 3.661740 3.771391 4.335854 3.783509 17 H 2.672101 2.477747 2.477392 2.518979 3.060316 11 12 13 14 15 11 H 0.000000 12 H 1.746858 0.000000 13 C 3.126321 2.526993 0.000000 14 H 4.048938 3.604039 1.093457 0.000000 15 H 3.051835 2.632109 1.094767 1.765939 0.000000 16 H 3.588396 2.431717 1.093205 1.767405 1.766110 17 H 2.986478 2.772442 2.137491 2.497732 3.058976 16 17 16 H 0.000000 17 H 2.479177 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0124438 3.2349824 2.5433240 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.1819043542 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.24D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000002 -0.000016 -0.000031 Rot= 1.000000 0.000013 0.000015 -0.000004 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.830531030 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000703863 0.002016235 -0.000963177 2 6 -0.000817025 -0.003031880 0.000412287 3 6 -0.000246222 0.001740895 0.002780559 4 6 0.000358720 -0.000719833 -0.002242140 5 1 0.000000615 0.000000438 -0.000001424 6 1 0.000003193 -0.000000037 -0.000001425 7 1 -0.000001877 -0.000001748 -0.000001368 8 1 0.000001761 -0.000000859 -0.000002347 9 1 -0.000000083 0.000001125 -0.000000591 10 1 -0.000001220 0.000001135 0.000003546 11 1 -0.000000506 -0.000002903 0.000005867 12 1 0.000002060 0.000000281 0.000001948 13 6 -0.000007565 -0.000004016 0.000010791 14 1 0.000000507 -0.000001189 0.000000463 15 1 0.000000664 0.000001086 -0.000002350 16 1 0.000000855 0.000002004 -0.000003666 17 1 0.000002259 -0.000000735 0.000003028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031880 RMS 0.000792308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104104 RMS 0.000402775 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 26 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.12D-08 DEPred=-7.12D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.62D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00246 0.00269 0.00332 0.01385 0.03735 Eigenvalues --- 0.04211 0.04451 0.04710 0.05058 0.05282 Eigenvalues --- 0.05407 0.05434 0.05478 0.05538 0.07889 Eigenvalues --- 0.11119 0.12224 0.12356 0.12690 0.13140 Eigenvalues --- 0.14685 0.15481 0.15526 0.16332 0.16402 Eigenvalues --- 0.17653 0.18646 0.22471 0.26846 0.28445 Eigenvalues --- 0.29275 0.31000 0.34151 0.34370 0.34436 Eigenvalues --- 0.34543 0.34676 0.34734 0.34867 0.35106 Eigenvalues --- 0.35117 0.35342 0.35480 0.355941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.51469999D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02657 -0.01401 -0.01256 Iteration 1 RMS(Cart)= 0.00009945 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89835 -0.00000 -0.00001 -0.00001 -0.00002 2.89834 R2 2.06601 -0.00000 0.00000 -0.00001 -0.00000 2.06601 R3 2.06669 0.00000 -0.00000 0.00000 0.00000 2.06669 R4 2.06793 -0.00000 0.00000 -0.00001 -0.00000 2.06793 R5 2.92807 0.00001 -0.00001 0.00004 0.00003 2.92809 R6 2.89833 0.00001 0.00000 0.00003 0.00003 2.89836 R7 2.07193 -0.00000 0.00000 -0.00001 -0.00000 2.07192 R8 2.89247 -0.00000 -0.00001 -0.00001 -0.00002 2.89245 R9 2.06899 -0.00000 0.00001 -0.00001 -0.00000 2.06898 R10 2.06886 0.00000 -0.00000 0.00001 0.00001 2.06887 R11 2.06527 0.00000 0.00001 -0.00000 0.00000 2.06528 R12 2.06740 0.00000 0.00000 0.00000 0.00000 2.06741 R13 2.06607 -0.00000 0.00000 -0.00001 -0.00001 2.06606 R14 2.06633 -0.00000 -0.00000 -0.00000 -0.00000 2.06633 R15 2.06881 -0.00000 -0.00000 -0.00000 -0.00000 2.06881 R16 2.06586 -0.00000 -0.00000 -0.00001 -0.00001 2.06585 A1 1.94558 0.00000 0.00001 0.00001 0.00002 1.94560 A2 1.94736 -0.00000 -0.00002 0.00002 0.00000 1.94736 A3 1.92942 -0.00000 0.00000 -0.00003 -0.00003 1.92939 A4 1.87868 -0.00000 0.00001 -0.00003 -0.00002 1.87866 A5 1.88097 0.00000 -0.00002 0.00001 -0.00001 1.88096 A6 1.87896 0.00000 0.00001 0.00001 0.00003 1.87898 A7 1.94459 -0.00026 -0.00001 0.00001 0.00000 1.94459 A8 1.92380 0.00094 0.00003 -0.00002 0.00000 1.92380 A9 1.88552 -0.00070 -0.00001 0.00006 0.00005 1.88557 A10 1.94686 -0.00003 -0.00001 -0.00001 -0.00002 1.94684 A11 1.88309 0.00000 -0.00000 -0.00003 -0.00003 1.88306 A12 1.87719 0.00001 0.00001 -0.00001 -0.00000 1.87719 A13 1.98414 0.00001 0.00001 -0.00000 0.00001 1.98415 A14 1.91214 0.00003 -0.00002 0.00005 0.00003 1.91217 A15 1.90834 -0.00002 -0.00001 -0.00002 -0.00003 1.90831 A16 1.91730 -0.00086 -0.00001 0.00007 0.00006 1.91736 A17 1.88958 0.00086 0.00002 -0.00006 -0.00004 1.88954 A18 1.84720 -0.00001 0.00000 -0.00004 -0.00003 1.84716 A19 1.94581 0.00000 -0.00000 0.00001 0.00001 1.94582 A20 1.94645 0.00000 0.00000 0.00003 0.00003 1.94648 A21 1.93508 -0.00000 0.00002 -0.00005 -0.00003 1.93506 A22 1.87651 -0.00000 -0.00001 -0.00002 -0.00003 1.87648 A23 1.88029 0.00000 -0.00001 0.00002 0.00001 1.88030 A24 1.87651 0.00000 -0.00000 0.00001 0.00001 1.87652 A25 1.94433 0.00000 -0.00000 0.00001 0.00001 1.94433 A26 1.93424 -0.00000 -0.00001 -0.00002 -0.00003 1.93421 A27 1.94309 -0.00000 -0.00001 -0.00002 -0.00002 1.94307 A28 1.87817 0.00000 0.00001 -0.00001 0.00001 1.87818 A29 1.88240 0.00000 0.00001 0.00000 0.00001 1.88241 A30 1.87875 0.00000 0.00000 0.00003 0.00003 1.87878 D1 -3.06182 0.00035 -0.00001 0.00017 0.00016 -3.06166 D2 1.05020 -0.00011 -0.00001 0.00019 0.00019 1.05039 D3 -0.99633 -0.00024 -0.00002 0.00018 0.00016 -0.99617 D4 -0.96080 0.00035 -0.00000 0.00016 0.00016 -0.96064 D5 -3.13196 -0.00011 0.00000 0.00018 0.00018 -3.13178 D6 1.10470 -0.00024 -0.00001 0.00017 0.00016 1.10485 D7 1.12960 0.00035 0.00000 0.00017 0.00017 1.12978 D8 -1.04156 -0.00011 0.00001 0.00019 0.00020 -1.04136 D9 -3.08809 -0.00024 -0.00001 0.00018 0.00017 -3.08792 D10 1.74533 -0.00210 0.00000 0.00000 0.00000 1.74533 D11 -0.40707 -0.00101 0.00002 -0.00013 -0.00011 -0.40718 D12 -2.42414 -0.00101 0.00003 -0.00010 -0.00007 -2.42420 D13 -2.37973 -0.00110 0.00002 -0.00003 -0.00001 -2.37974 D14 1.75106 -0.00000 0.00004 -0.00016 -0.00012 1.75094 D15 -0.26601 0.00000 0.00005 -0.00013 -0.00008 -0.26609 D16 -0.32163 -0.00110 0.00002 -0.00006 -0.00004 -0.32167 D17 -2.47402 -0.00001 0.00004 -0.00019 -0.00015 -2.47417 D18 1.79209 -0.00000 0.00005 -0.00016 -0.00011 1.79198 D19 -0.97729 0.00021 0.00000 0.00005 0.00005 -0.97724 D20 1.11335 0.00021 0.00001 0.00003 0.00004 1.11340 D21 -3.07928 0.00021 -0.00000 0.00005 0.00005 -3.07923 D22 3.13605 -0.00011 0.00000 0.00005 0.00006 3.13611 D23 -1.05650 -0.00011 0.00001 0.00004 0.00005 -1.05644 D24 1.03406 -0.00011 -0.00000 0.00006 0.00005 1.03411 D25 1.07440 -0.00010 0.00001 0.00010 0.00011 1.07451 D26 -3.11814 -0.00010 0.00001 0.00009 0.00010 -3.11804 D27 -1.02759 -0.00010 0.00000 0.00010 0.00010 -1.02748 D28 -3.11573 0.00040 -0.00005 -0.00014 -0.00020 -3.11592 D29 -1.01793 0.00040 -0.00007 -0.00014 -0.00021 -1.01814 D30 1.07258 0.00040 -0.00006 -0.00013 -0.00019 1.07239 D31 -0.96615 -0.00021 -0.00008 -0.00003 -0.00010 -0.96626 D32 1.13164 -0.00021 -0.00009 -0.00002 -0.00012 1.13153 D33 -3.06103 -0.00021 -0.00008 -0.00002 -0.00010 -3.06113 D34 1.04328 -0.00020 -0.00007 -0.00007 -0.00014 1.04314 D35 3.14107 -0.00020 -0.00008 -0.00007 -0.00015 3.14093 D36 -1.05160 -0.00020 -0.00007 -0.00006 -0.00013 -1.05173 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.895641D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5495 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5337 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4734 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5753 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.5475 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6402 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7714 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6562 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4165 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 110.2258 -DE/DX = 0.0009 ! ! A9 A(1,2,17) 108.0326 -DE/DX = -0.0007 ! ! A10 A(3,2,13) 111.5471 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.8929 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.555 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6829 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.5574 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3396 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.853 -DE/DX = -0.0009 ! ! A17 A(4,3,12) 108.2651 -DE/DX = 0.0009 ! ! A18 A(11,3,12) 105.8367 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4869 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5232 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8722 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.516 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7328 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5161 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4017 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8238 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3309 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6114 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8538 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6446 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.4294 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) 60.1723 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -57.0854 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -55.0496 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) -179.448 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 63.2944 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.7215 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -59.6769 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -176.9345 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 99.9998 -DE/DX = -0.0021 ! ! D11 D(1,2,3,11) -23.3233 -DE/DX = -0.001 ! ! D12 D(1,2,3,12) -138.8928 -DE/DX = -0.001 ! ! D13 D(13,2,3,4) -136.3486 -DE/DX = -0.0011 ! ! D14 D(13,2,3,11) 100.3283 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -15.2412 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -18.428 -DE/DX = -0.0011 ! ! D17 D(17,2,3,11) -141.7511 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 102.6794 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.9944 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 63.7905 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -176.4296 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) 179.6824 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -60.5327 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 59.2472 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 61.5588 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -178.6562 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -58.8764 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -178.5181 -DE/DX = 0.0004 ! ! D29 D(2,3,4,6) -58.3232 -DE/DX = 0.0004 ! ! D30 D(2,3,4,7) 61.4544 -DE/DX = 0.0004 ! ! D31 D(11,3,4,5) -55.3565 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 64.8384 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -175.384 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 59.7754 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) 179.9703 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -60.2521 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01011412 RMS(Int)= 0.00629758 Iteration 2 RMS(Cart)= 0.00006294 RMS(Int)= 0.00629747 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00629747 Iteration 1 RMS(Cart)= 0.00672813 RMS(Int)= 0.00420135 Iteration 2 RMS(Cart)= 0.00448007 RMS(Int)= 0.00464443 Iteration 3 RMS(Cart)= 0.00298496 RMS(Int)= 0.00534277 Iteration 4 RMS(Cart)= 0.00198964 RMS(Int)= 0.00592777 Iteration 5 RMS(Cart)= 0.00132659 RMS(Int)= 0.00635616 Iteration 6 RMS(Cart)= 0.00088467 RMS(Int)= 0.00665550 Iteration 7 RMS(Cart)= 0.00059004 RMS(Int)= 0.00686041 Iteration 8 RMS(Cart)= 0.00039357 RMS(Int)= 0.00699922 Iteration 9 RMS(Cart)= 0.00026254 RMS(Int)= 0.00709270 Iteration 10 RMS(Cart)= 0.00017514 RMS(Int)= 0.00715545 Iteration 11 RMS(Cart)= 0.00011684 RMS(Int)= 0.00719746 Iteration 12 RMS(Cart)= 0.00007794 RMS(Int)= 0.00722557 Iteration 13 RMS(Cart)= 0.00005200 RMS(Int)= 0.00724435 Iteration 14 RMS(Cart)= 0.00003469 RMS(Int)= 0.00725689 Iteration 15 RMS(Cart)= 0.00002314 RMS(Int)= 0.00726527 Iteration 16 RMS(Cart)= 0.00001544 RMS(Int)= 0.00727085 Iteration 17 RMS(Cart)= 0.00001030 RMS(Int)= 0.00727458 Iteration 18 RMS(Cart)= 0.00000687 RMS(Int)= 0.00727707 Iteration 19 RMS(Cart)= 0.00000458 RMS(Int)= 0.00727873 Iteration 20 RMS(Cart)= 0.00000306 RMS(Int)= 0.00727984 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00728058 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00728108 Iteration 23 RMS(Cart)= 0.00000091 RMS(Int)= 0.00728140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269048 -0.724670 -0.172851 2 6 0 0.151017 -0.167117 1.192887 3 6 0 1.619989 -0.521988 1.535073 4 6 0 2.589759 0.650582 1.368815 5 1 0 3.615632 0.358481 1.606913 6 1 0 2.585722 1.032596 0.343610 7 1 0 2.317302 1.478085 2.029441 8 1 0 -1.282759 -0.412592 -0.437970 9 1 0 0.400653 -0.386383 -0.968613 10 1 0 -0.248007 -1.818760 -0.164013 11 1 0 1.933593 -1.388777 0.944266 12 1 0 1.683623 -0.834884 2.582275 13 6 0 -0.820336 -0.699349 2.253822 14 1 0 -1.855626 -0.445508 2.010130 15 1 0 -0.755470 -1.789612 2.328852 16 1 0 -0.597126 -0.285393 3.240689 17 1 0 0.062514 0.925670 1.182229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533806 0.000000 3 C 2.554710 1.549484 0.000000 4 C 3.527155 2.578186 1.530692 0.000000 5 H 4.408118 3.528629 2.182425 1.092899 0.000000 6 H 3.391817 2.844006 2.183795 1.094073 1.763825 7 H 4.048632 2.845927 2.175072 1.093353 1.765702 8 H 1.093294 2.185330 3.511525 4.403544 5.363798 9 H 1.093697 2.186888 2.788120 3.366162 4.186197 10 H 1.094328 2.174470 2.838647 4.062034 4.775380 11 H 2.557462 2.175280 1.094862 2.183983 2.514213 12 H 3.378726 2.173751 1.094799 2.121362 2.471459 13 C 2.488634 1.533747 2.550145 3.772837 4.606008 14 H 2.713036 2.184491 3.508764 4.623218 5.544695 15 H 2.762105 2.178216 2.807091 4.250503 4.923619 16 H 3.457289 2.183391 2.807258 3.812637 4.564113 17 H 2.160971 1.096416 2.155444 2.549010 3.623079 6 7 8 9 10 6 H 0.000000 7 H 1.764238 0.000000 8 H 4.202925 4.756386 0.000000 9 H 2.917183 4.017227 1.765260 0.000000 10 H 4.051904 4.718181 1.767222 1.766308 0.000000 11 H 2.578586 3.089293 3.634341 2.648358 2.484460 12 H 3.051702 2.461097 4.254367 3.802101 3.498758 13 C 4.271976 3.825747 2.746235 3.460180 2.725172 14 H 4.968667 4.594987 2.514449 3.737271 3.032681 15 H 4.803083 4.495489 3.135207 3.765494 2.544158 16 H 4.501187 3.615366 3.744169 4.327121 3.750345 17 H 2.661070 2.471234 2.495145 2.542035 3.072569 11 12 13 14 15 11 H 0.000000 12 H 1.747100 0.000000 13 C 3.126399 2.529044 0.000000 14 H 4.047715 3.606279 1.093456 0.000000 15 H 3.051033 2.631521 1.094765 1.765940 0.000000 16 H 3.591038 2.436650 1.093201 1.767408 1.766124 17 H 2.985670 2.772665 2.137386 2.498961 3.058856 16 17 16 H 0.000000 17 H 2.477711 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0970021 3.2055923 2.5404914 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.1822319160 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.18D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004359 -0.000587 -0.007358 Rot= 1.000000 0.000480 0.000235 -0.000063 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.829777055 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003071463 0.004539086 -0.003089294 2 6 -0.003486547 -0.006340553 0.001762456 3 6 -0.001009172 0.002762785 0.006182943 4 6 0.001059631 -0.001445181 -0.005440289 5 1 -0.000000520 -0.000000949 0.000019893 6 1 0.000282969 0.000359740 -0.000046206 7 1 -0.000288697 -0.000386247 0.000025837 8 1 0.000139295 0.000032746 0.000108686 9 1 -0.000095897 -0.000187859 -0.000522453 10 1 0.000157734 0.000244767 0.000311439 11 1 0.001628326 0.001556515 -0.000599671 12 1 -0.001510573 -0.001894533 -0.000069508 13 6 0.000589536 0.001167221 0.002803756 14 1 0.000092884 0.000071299 -0.000001971 15 1 0.000120287 0.000132176 -0.000054934 16 1 -0.000265432 -0.000139469 0.000397679 17 1 -0.000485288 -0.000471543 -0.001788364 ------------------------------------------------------------------- Cartesian Forces: Max 0.006340553 RMS 0.001982988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005084919 RMS 0.001207312 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 27 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00269 0.00332 0.01382 0.03754 Eigenvalues --- 0.04202 0.04382 0.04749 0.05056 0.05285 Eigenvalues --- 0.05406 0.05433 0.05480 0.05538 0.07887 Eigenvalues --- 0.11140 0.12223 0.12368 0.12687 0.13157 Eigenvalues --- 0.14667 0.15450 0.15512 0.16337 0.16400 Eigenvalues --- 0.17674 0.18605 0.22465 0.26836 0.28459 Eigenvalues --- 0.29277 0.30986 0.34152 0.34369 0.34437 Eigenvalues --- 0.34543 0.34676 0.34735 0.34868 0.35103 Eigenvalues --- 0.35119 0.35340 0.35481 0.355941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.64909410D-04 EMin= 2.46151076D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02493551 RMS(Int)= 0.00038197 Iteration 2 RMS(Cart)= 0.00042231 RMS(Int)= 0.00008932 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008932 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89847 0.00026 0.00000 -0.00052 -0.00052 2.89795 R2 2.06603 -0.00015 0.00000 0.00001 0.00001 2.06603 R3 2.06679 0.00026 0.00000 -0.00002 -0.00002 2.06677 R4 2.06798 -0.00024 0.00000 -0.00003 -0.00003 2.06795 R5 2.92810 -0.00005 0.00000 0.00338 0.00338 2.93148 R6 2.89836 0.00141 0.00000 0.00048 0.00048 2.89885 R7 2.07193 -0.00041 0.00000 -0.00022 -0.00022 2.07170 R8 2.89259 0.00013 0.00000 -0.00041 -0.00041 2.89218 R9 2.06899 -0.00044 0.00000 -0.00041 -0.00041 2.06858 R10 2.06887 0.00039 0.00000 -0.00014 -0.00014 2.06873 R11 2.06528 0.00000 0.00000 0.00011 0.00011 2.06539 R12 2.06750 0.00017 0.00000 -0.00001 -0.00001 2.06749 R13 2.06614 -0.00020 0.00000 -0.00008 -0.00008 2.06605 R14 2.06633 -0.00007 0.00000 -0.00003 -0.00003 2.06630 R15 2.06881 -0.00013 0.00000 -0.00012 -0.00012 2.06868 R16 2.06585 0.00025 0.00000 -0.00002 -0.00002 2.06583 A1 1.94561 -0.00018 0.00000 0.00046 0.00046 1.94606 A2 1.94736 0.00085 0.00000 -0.00083 -0.00083 1.94653 A3 1.92941 -0.00062 0.00000 0.00020 0.00020 1.92960 A4 1.87866 -0.00023 0.00000 0.00019 0.00019 1.87885 A5 1.88092 0.00028 0.00000 -0.00017 -0.00017 1.88075 A6 1.87899 -0.00010 0.00000 0.00017 0.00017 1.87916 A7 1.95307 -0.00200 0.00000 -0.00756 -0.00782 1.94524 A8 1.89266 0.00494 0.00000 0.03210 0.03217 1.92483 A9 1.90874 -0.00229 0.00000 -0.02428 -0.02435 1.88439 A10 1.94784 -0.00148 0.00000 -0.00007 -0.00013 1.94771 A11 1.88277 0.00135 0.00000 0.00002 -0.00018 1.88259 A12 1.87703 -0.00060 0.00000 -0.00113 -0.00092 1.87611 A13 1.98362 0.00016 0.00000 0.00054 0.00034 1.98397 A14 1.91102 0.00132 0.00000 0.00291 0.00269 1.91370 A15 1.90900 -0.00131 0.00000 0.00027 0.00005 1.90905 A16 1.94591 -0.00318 0.00000 -0.02994 -0.02988 1.91603 A17 1.86085 0.00311 0.00000 0.02872 0.02875 1.88961 A18 1.84756 -0.00008 0.00000 -0.00154 -0.00130 1.84626 A19 1.94582 -0.00001 0.00000 0.00027 0.00027 1.94609 A20 1.94649 0.00076 0.00000 -0.00051 -0.00051 1.94598 A21 1.93507 -0.00077 0.00000 0.00013 0.00013 1.93520 A22 1.87647 -0.00024 0.00000 0.00008 0.00008 1.87655 A23 1.88027 0.00025 0.00000 0.00009 0.00009 1.88036 A24 1.87654 0.00000 0.00000 -0.00005 -0.00005 1.87649 A25 1.94434 -0.00017 0.00000 0.00018 0.00018 1.94451 A26 1.93421 -0.00027 0.00000 -0.00049 -0.00049 1.93372 A27 1.94307 0.00067 0.00000 -0.00034 -0.00034 1.94272 A28 1.87818 0.00015 0.00000 0.00045 0.00045 1.87863 A29 1.88241 -0.00022 0.00000 -0.00008 -0.00008 1.88234 A30 1.87878 -0.00018 0.00000 0.00032 0.00032 1.87910 D1 -3.07325 0.00034 0.00000 0.01015 0.01008 -3.06317 D2 1.05393 0.00006 0.00000 -0.00730 -0.00739 1.04654 D3 -0.98814 -0.00075 0.00000 -0.01063 -0.01047 -0.99861 D4 -0.97222 0.00050 0.00000 0.01014 0.01006 -0.96216 D5 -3.12822 0.00022 0.00000 -0.00732 -0.00741 -3.13563 D6 1.11289 -0.00059 0.00000 -0.01065 -0.01048 1.10241 D7 1.11822 0.00052 0.00000 0.00993 0.00986 1.12808 D8 -1.03778 0.00024 0.00000 -0.00752 -0.00761 -1.04539 D9 -3.07985 -0.00057 0.00000 -0.01085 -0.01069 -3.09054 D10 1.81514 -0.00508 0.00000 0.00000 0.00000 1.81514 D11 -0.37359 -0.00204 0.00000 0.03688 0.03693 -0.33667 D12 -2.39084 -0.00195 0.00000 0.03695 0.03695 -2.35389 D13 -2.34346 -0.00118 0.00000 0.03605 0.03599 -2.30747 D14 1.75100 0.00186 0.00000 0.07294 0.07291 1.82390 D15 -0.26625 0.00196 0.00000 0.07301 0.07293 -0.19332 D16 -0.28518 -0.00192 0.00000 0.03465 0.03468 -0.25050 D17 -2.47391 0.00112 0.00000 0.07153 0.07160 -2.40231 D18 1.79202 0.00121 0.00000 0.07160 0.07163 1.86365 D19 -0.98433 0.00016 0.00000 0.00361 0.00363 -0.98070 D20 1.10630 0.00006 0.00000 0.00397 0.00399 1.11029 D21 -3.08633 0.00009 0.00000 0.00382 0.00384 -3.08249 D22 3.13972 0.00022 0.00000 -0.00921 -0.00929 3.13042 D23 -1.05283 0.00011 0.00000 -0.00885 -0.00893 -1.06177 D24 1.03772 0.00014 0.00000 -0.00900 -0.00908 1.02864 D25 1.07800 -0.00022 0.00000 -0.00849 -0.00843 1.06957 D26 -3.11455 -0.00032 0.00000 -0.00814 -0.00807 -3.12263 D27 -1.02400 -0.00029 0.00000 -0.00828 -0.00822 -1.03222 D28 -3.12923 0.00027 0.00000 0.00812 0.00811 -3.12112 D29 -1.03146 0.00048 0.00000 0.00805 0.00805 -1.02341 D30 1.05911 0.00048 0.00000 0.00774 0.00773 1.06684 D31 -0.95922 -0.00038 0.00000 -0.01150 -0.01136 -0.97059 D32 1.13855 -0.00016 0.00000 -0.01157 -0.01143 1.12713 D33 -3.05407 -0.00017 0.00000 -0.01188 -0.01174 -3.06581 D34 1.04942 -0.00032 0.00000 -0.01222 -0.01235 1.03707 D35 -3.13599 -0.00011 0.00000 -0.01228 -0.01242 3.13478 D36 -1.04542 -0.00011 0.00000 -0.01260 -0.01273 -1.05815 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.099802 0.001800 NO RMS Displacement 0.024935 0.001200 NO Predicted change in Energy=-3.430809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260414 -0.731741 -0.181726 2 6 0 0.144004 -0.180229 1.190861 3 6 0 1.616750 -0.529149 1.531048 4 6 0 2.579155 0.650859 1.377076 5 1 0 3.608016 0.361099 1.605201 6 1 0 2.567111 1.047633 0.357559 7 1 0 2.305783 1.467135 2.051081 8 1 0 -1.271431 -0.419650 -0.456942 9 1 0 0.418102 -0.388654 -0.967891 10 1 0 -0.238219 -1.825821 -0.177994 11 1 0 1.950970 -1.363703 0.906494 12 1 0 1.675917 -0.887697 2.563699 13 6 0 -0.820048 -0.685174 2.271971 14 1 0 -1.855977 -0.427843 2.034815 15 1 0 -0.762101 -1.774253 2.366413 16 1 0 -0.582877 -0.254450 3.248337 17 1 0 0.056691 0.912017 1.155555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533530 0.000000 3 C 2.549193 1.551275 0.000000 4 C 3.522017 2.579795 1.530474 0.000000 5 H 4.399109 3.530452 2.182471 1.092958 0.000000 6 H 3.384066 2.841388 2.183233 1.094070 1.763923 7 H 4.050414 2.850803 2.174937 1.093308 1.765769 8 H 1.093298 2.185414 3.507947 4.397344 5.354532 9 H 1.093686 2.186042 2.775103 3.354044 4.166351 10 H 1.094311 2.174357 2.836035 4.060761 4.770317 11 H 2.544370 2.178669 1.094646 2.162065 2.491773 12 H 3.363192 2.175306 1.094726 2.142678 2.492231 13 C 2.517138 1.534003 2.551724 3.760373 4.598589 14 H 2.747950 2.184833 3.510538 4.611574 5.537347 15 H 2.798487 2.178041 2.811948 4.245462 4.923118 16 H 3.478092 2.183363 2.804087 3.784132 4.543389 17 H 2.142619 1.096298 2.156789 2.545604 3.621823 6 7 8 9 10 6 H 0.000000 7 H 1.764169 0.000000 8 H 4.189360 4.758845 0.000000 9 H 2.904820 4.015157 1.765376 0.000000 10 H 4.051349 4.720623 1.767104 1.766392 0.000000 11 H 2.548627 3.074023 3.624095 2.610311 2.486405 12 H 3.067048 2.490932 4.246199 3.781967 3.472877 13 C 4.259159 3.801585 2.778707 3.481041 2.764404 14 H 4.955191 4.572904 2.559417 3.766857 3.077013 15 H 4.804392 4.474141 3.172649 3.798729 2.598291 16 H 4.469278 3.569542 3.772333 4.335499 3.785201 17 H 2.637688 2.483654 2.477376 2.516224 3.059588 11 12 13 14 15 11 H 0.000000 12 H 1.746014 0.000000 13 C 3.162826 2.521104 0.000000 14 H 4.079434 3.600758 1.093439 0.000000 15 H 3.108161 2.601699 1.094701 1.766165 0.000000 16 H 3.624232 2.443744 1.093190 1.767338 1.766271 17 H 2.971400 2.800666 2.136837 2.495320 3.058208 16 17 16 H 0.000000 17 H 2.479805 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9859436 3.2272325 2.5414146 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0849713320 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.41D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000936 -0.007058 0.000669 Rot= 1.000000 0.000913 0.000366 0.000039 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830120953 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613646 0.001784499 -0.000948416 2 6 -0.000639429 -0.002803639 0.000528709 3 6 -0.000405953 0.001452601 0.002702151 4 6 0.000427498 -0.000513807 -0.002111404 5 1 -0.000021842 -0.000002626 0.000031787 6 1 -0.000045905 -0.000019900 0.000018096 7 1 0.000022553 0.000050662 0.000008643 8 1 -0.000030770 0.000001861 0.000039366 9 1 -0.000000828 -0.000014865 0.000023291 10 1 0.000027667 -0.000018009 -0.000050994 11 1 0.000005234 0.000064923 -0.000107315 12 1 -0.000049490 -0.000082194 -0.000019638 13 6 0.000123210 0.000096755 -0.000098693 14 1 -0.000007943 0.000018706 -0.000003007 15 1 -0.000020348 -0.000004207 0.000027812 16 1 -0.000004167 -0.000016803 0.000039965 17 1 0.000006867 0.000006044 -0.000080352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803639 RMS 0.000735309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001905824 RMS 0.000366692 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 27 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.44D-04 DEPred=-3.43D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.0735D+00 5.3587D-01 Trust test= 1.00D+00 RLast= 1.79D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00269 0.00332 0.01363 0.03734 Eigenvalues --- 0.04212 0.04457 0.04713 0.05058 0.05284 Eigenvalues --- 0.05410 0.05435 0.05478 0.05539 0.07889 Eigenvalues --- 0.11106 0.12207 0.12351 0.12696 0.13195 Eigenvalues --- 0.14749 0.15483 0.15547 0.16333 0.16414 Eigenvalues --- 0.17670 0.18644 0.22466 0.26805 0.28486 Eigenvalues --- 0.29287 0.30998 0.34156 0.34370 0.34436 Eigenvalues --- 0.34543 0.34677 0.34736 0.34868 0.35106 Eigenvalues --- 0.35117 0.35348 0.35479 0.355951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.91645686D-06 EMin= 2.45849232D-03 Quartic linear search produced a step of 0.03969. Iteration 1 RMS(Cart)= 0.00229980 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89795 0.00005 -0.00002 0.00016 0.00014 2.89809 R2 2.06603 0.00002 0.00000 0.00006 0.00006 2.06609 R3 2.06677 -0.00002 -0.00000 -0.00005 -0.00006 2.06671 R4 2.06795 0.00002 -0.00000 0.00007 0.00007 2.06802 R5 2.93148 -0.00016 0.00013 -0.00074 -0.00061 2.93088 R6 2.89885 -0.00011 0.00002 -0.00061 -0.00059 2.89825 R7 2.07170 0.00001 -0.00001 0.00013 0.00012 2.07182 R8 2.89218 0.00007 -0.00002 0.00028 0.00027 2.89244 R9 2.06858 0.00001 -0.00002 0.00015 0.00013 2.06871 R10 2.06873 0.00001 -0.00001 -0.00004 -0.00004 2.06869 R11 2.06539 -0.00001 0.00000 -0.00008 -0.00008 2.06531 R12 2.06749 -0.00002 -0.00000 -0.00009 -0.00009 2.06740 R13 2.06605 0.00004 -0.00000 0.00016 0.00016 2.06621 R14 2.06630 0.00001 -0.00000 0.00005 0.00005 2.06635 R15 2.06868 0.00001 -0.00000 0.00005 0.00005 2.06873 R16 2.06583 0.00003 -0.00000 0.00009 0.00008 2.06592 A1 1.94606 -0.00006 0.00002 -0.00048 -0.00046 1.94560 A2 1.94653 -0.00001 -0.00003 -0.00034 -0.00037 1.94616 A3 1.92960 0.00007 0.00001 0.00076 0.00077 1.93038 A4 1.87885 0.00004 0.00001 0.00032 0.00032 1.87918 A5 1.88075 0.00000 -0.00001 0.00012 0.00011 1.88086 A6 1.87916 -0.00003 0.00001 -0.00037 -0.00036 1.87880 A7 1.94524 -0.00020 -0.00031 0.00072 0.00040 1.94564 A8 1.92483 0.00086 0.00128 -0.00032 0.00096 1.92579 A9 1.88439 -0.00066 -0.00097 -0.00053 -0.00149 1.88290 A10 1.94771 -0.00006 -0.00001 0.00047 0.00046 1.94817 A11 1.88259 0.00001 -0.00001 -0.00025 -0.00027 1.88232 A12 1.87611 0.00001 -0.00004 -0.00016 -0.00019 1.87593 A13 1.98397 0.00003 0.00001 0.00000 0.00000 1.98397 A14 1.91370 0.00000 0.00011 -0.00087 -0.00078 1.91293 A15 1.90905 -0.00005 0.00000 0.00060 0.00059 1.90964 A16 1.91603 -0.00081 -0.00119 -0.00056 -0.00174 1.91429 A17 1.88961 0.00082 0.00114 0.00057 0.00171 1.89131 A18 1.84626 0.00001 -0.00005 0.00032 0.00028 1.84654 A19 1.94609 -0.00002 0.00001 -0.00018 -0.00017 1.94592 A20 1.94598 -0.00006 -0.00002 -0.00084 -0.00086 1.94512 A21 1.93520 0.00007 0.00001 0.00076 0.00076 1.93596 A22 1.87655 0.00005 0.00000 0.00055 0.00055 1.87710 A23 1.88036 -0.00002 0.00000 -0.00015 -0.00015 1.88021 A24 1.87649 -0.00001 -0.00000 -0.00012 -0.00012 1.87637 A25 1.94451 -0.00003 0.00001 -0.00012 -0.00011 1.94440 A26 1.93372 0.00004 -0.00002 0.00056 0.00054 1.93426 A27 1.94272 0.00003 -0.00001 0.00009 0.00008 1.94280 A28 1.87863 -0.00001 0.00002 -0.00013 -0.00011 1.87852 A29 1.88234 -0.00001 -0.00000 -0.00012 -0.00012 1.88222 A30 1.87910 -0.00004 0.00001 -0.00032 -0.00030 1.87880 D1 -3.06317 0.00030 0.00040 -0.00404 -0.00364 -3.06681 D2 1.04654 -0.00011 -0.00029 -0.00493 -0.00522 1.04132 D3 -0.99861 -0.00022 -0.00042 -0.00425 -0.00466 -1.00327 D4 -0.96216 0.00030 0.00040 -0.00420 -0.00380 -0.96596 D5 -3.13563 -0.00011 -0.00029 -0.00509 -0.00539 -3.14102 D6 1.10241 -0.00022 -0.00042 -0.00441 -0.00482 1.09758 D7 1.12808 0.00029 0.00039 -0.00438 -0.00399 1.12409 D8 -1.04539 -0.00012 -0.00030 -0.00527 -0.00557 -1.05097 D9 -3.09054 -0.00023 -0.00042 -0.00459 -0.00501 -3.09555 D10 1.81514 -0.00191 0.00000 0.00000 0.00000 1.81514 D11 -0.33667 -0.00087 0.00147 0.00139 0.00286 -0.33381 D12 -2.35389 -0.00086 0.00147 0.00116 0.00263 -2.35126 D13 -2.30747 -0.00097 0.00143 0.00046 0.00189 -2.30558 D14 1.82390 0.00006 0.00289 0.00186 0.00475 1.82865 D15 -0.19332 0.00007 0.00289 0.00163 0.00452 -0.18880 D16 -0.25050 -0.00099 0.00138 0.00038 0.00176 -0.24874 D17 -2.40231 0.00004 0.00284 0.00177 0.00462 -2.39769 D18 1.86365 0.00005 0.00284 0.00154 0.00439 1.86804 D19 -0.98070 0.00021 0.00014 -0.00232 -0.00218 -0.98288 D20 1.11029 0.00021 0.00016 -0.00219 -0.00203 1.10826 D21 -3.08249 0.00021 0.00015 -0.00215 -0.00200 -3.08449 D22 3.13042 -0.00013 -0.00037 -0.00336 -0.00373 3.12670 D23 -1.06177 -0.00012 -0.00035 -0.00323 -0.00358 -1.06535 D24 1.02864 -0.00012 -0.00036 -0.00319 -0.00355 1.02509 D25 1.06957 -0.00011 -0.00033 -0.00322 -0.00355 1.06602 D26 -3.12263 -0.00010 -0.00032 -0.00308 -0.00340 -3.12603 D27 -1.03222 -0.00010 -0.00033 -0.00305 -0.00337 -1.03559 D28 -3.12112 0.00038 0.00032 0.00039 0.00071 -3.12041 D29 -1.02341 0.00038 0.00032 0.00039 0.00071 -1.02270 D30 1.06684 0.00038 0.00031 0.00019 0.00050 1.06734 D31 -0.97059 -0.00021 -0.00045 -0.00117 -0.00162 -0.97220 D32 1.12713 -0.00021 -0.00045 -0.00117 -0.00162 1.12551 D33 -3.06581 -0.00021 -0.00047 -0.00137 -0.00183 -3.06764 D34 1.03707 -0.00017 -0.00049 -0.00078 -0.00128 1.03579 D35 3.13478 -0.00017 -0.00049 -0.00078 -0.00128 3.13350 D36 -1.05815 -0.00017 -0.00051 -0.00098 -0.00149 -1.05964 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008254 0.001800 NO RMS Displacement 0.002300 0.001200 NO Predicted change in Energy=-1.446340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259987 -0.732782 -0.181945 2 6 0 0.144239 -0.181299 1.190792 3 6 0 1.616693 -0.529523 1.531491 4 6 0 2.578754 0.650996 1.377879 5 1 0 3.607655 0.361328 1.605742 6 1 0 2.565777 1.047557 0.358343 7 1 0 2.305694 1.467475 2.051900 8 1 0 -1.272508 -0.423685 -0.455129 9 1 0 0.416434 -0.386144 -0.968318 10 1 0 -0.233851 -1.826819 -0.180330 11 1 0 1.951691 -1.362113 0.904614 12 1 0 1.675843 -0.890655 2.563219 13 6 0 -0.820121 -0.683941 2.272256 14 1 0 -1.855502 -0.423486 2.036013 15 1 0 -0.765490 -1.773223 2.366632 16 1 0 -0.581054 -0.254274 3.248676 17 1 0 0.057166 0.910971 1.153720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533604 0.000000 3 C 2.549334 1.550953 0.000000 4 C 3.522264 2.579648 1.530616 0.000000 5 H 4.399040 3.530138 2.182443 1.092916 0.000000 6 H 3.383261 2.840230 2.182709 1.094021 1.764206 7 H 4.051409 2.851640 2.175672 1.093391 1.765706 8 H 1.093330 2.185172 3.507897 4.398531 5.355317 9 H 1.093656 2.185820 2.776728 3.354985 4.167540 10 H 1.094350 2.175009 2.835105 4.059351 4.768145 11 H 2.543263 2.177867 1.094716 2.160971 2.490792 12 H 3.362780 2.175443 1.094704 2.144054 2.493214 13 C 2.517785 1.533689 2.551595 3.759564 4.598046 14 H 2.749668 2.184494 3.510260 4.609803 5.535987 15 H 2.798802 2.178170 2.814079 4.247168 4.925409 16 H 3.478680 2.183177 2.802602 3.782034 4.541308 17 H 2.141614 1.096362 2.156353 2.544846 3.621105 6 7 8 9 10 6 H 0.000000 7 H 1.764117 0.000000 8 H 4.190312 4.760799 0.000000 9 H 2.904342 4.015834 1.765587 0.000000 10 H 4.048471 4.720647 1.767232 1.766165 0.000000 11 H 2.545982 3.073784 3.622845 2.611016 2.483878 12 H 3.067593 2.493779 4.245145 3.783172 3.471368 13 C 4.257400 3.801035 2.776871 3.481245 2.768585 14 H 4.952398 4.570727 2.558451 3.766841 3.084035 15 H 4.804930 4.475863 3.168699 3.800371 2.602408 16 H 4.466691 3.567913 3.771602 4.335367 3.788342 17 H 2.635224 2.484412 2.477445 2.512892 3.059391 11 12 13 14 15 11 H 0.000000 12 H 1.746234 0.000000 13 C 3.164381 2.521355 0.000000 14 H 4.081153 3.600916 1.093463 0.000000 15 H 3.112809 2.603398 1.094726 1.766133 0.000000 16 H 3.624463 2.443035 1.093235 1.767315 1.766133 17 H 2.969544 2.802260 2.136469 2.493495 3.058237 16 17 16 H 0.000000 17 H 2.480718 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9829597 3.2279939 2.5415623 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0871931902 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.43D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000397 -0.000801 -0.000046 Rot= 1.000000 0.000120 0.000078 0.000003 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.830122377 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000585132 0.001687323 -0.000871661 2 6 -0.000689948 -0.002511077 0.000403784 3 6 -0.000218275 0.001327028 0.002387252 4 6 0.000319933 -0.000509386 -0.001920648 5 1 0.000008650 0.000004479 -0.000000636 6 1 0.000004724 -0.000004309 0.000004802 7 1 -0.000000244 -0.000005524 -0.000000583 8 1 0.000004706 -0.000001362 0.000000908 9 1 -0.000004371 -0.000001665 0.000004093 10 1 -0.000004401 -0.000001047 0.000007914 11 1 -0.000000534 0.000005269 0.000002965 12 1 -0.000006162 0.000002447 -0.000014455 13 6 0.000003890 0.000011170 -0.000016996 14 1 -0.000000193 0.000000566 0.000000772 15 1 0.000002616 -0.000002418 0.000005337 16 1 -0.000004966 -0.000002279 0.000005628 17 1 -0.000000558 0.000000788 0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511077 RMS 0.000663522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001769824 RMS 0.000338839 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 27 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-06 DEPred=-1.45D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.0735D+00 6.1800D-02 Trust test= 9.84D-01 RLast= 2.06D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00256 0.00269 0.00333 0.01318 0.03733 Eigenvalues --- 0.04212 0.04456 0.04718 0.05060 0.05288 Eigenvalues --- 0.05412 0.05433 0.05477 0.05539 0.07881 Eigenvalues --- 0.11098 0.12177 0.12362 0.12685 0.13173 Eigenvalues --- 0.14782 0.15489 0.15581 0.16333 0.16415 Eigenvalues --- 0.17673 0.18635 0.22428 0.26854 0.28418 Eigenvalues --- 0.29295 0.31187 0.34154 0.34356 0.34437 Eigenvalues --- 0.34546 0.34681 0.34738 0.34868 0.35116 Eigenvalues --- 0.35122 0.35345 0.35485 0.355831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.00574793D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93921 0.06079 Iteration 1 RMS(Cart)= 0.00022995 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 0.00001 -0.00001 0.00004 0.00003 2.89812 R2 2.06609 -0.00000 -0.00000 -0.00001 -0.00001 2.06608 R3 2.06671 -0.00001 0.00000 -0.00002 -0.00002 2.06669 R4 2.06802 0.00000 -0.00000 0.00001 0.00000 2.06803 R5 2.93088 0.00002 0.00004 0.00003 0.00006 2.93094 R6 2.89825 -0.00001 0.00004 -0.00007 -0.00004 2.89822 R7 2.07182 0.00000 -0.00001 0.00001 0.00001 2.07183 R8 2.89244 0.00000 -0.00002 0.00002 0.00000 2.89245 R9 2.06871 -0.00001 -0.00001 -0.00001 -0.00001 2.06870 R10 2.06869 -0.00001 0.00000 -0.00005 -0.00004 2.06865 R11 2.06531 0.00001 0.00000 0.00002 0.00002 2.06533 R12 2.06740 -0.00001 0.00001 -0.00002 -0.00001 2.06739 R13 2.06621 -0.00000 -0.00001 -0.00000 -0.00001 2.06620 R14 2.06635 -0.00000 -0.00000 0.00000 0.00000 2.06635 R15 2.06873 0.00000 -0.00000 0.00002 0.00001 2.06875 R16 2.06592 0.00000 -0.00001 0.00001 0.00001 2.06592 A1 1.94560 0.00000 0.00003 -0.00006 -0.00003 1.94557 A2 1.94616 0.00000 0.00002 0.00000 0.00002 1.94618 A3 1.93038 -0.00001 -0.00005 -0.00000 -0.00005 1.93032 A4 1.87918 -0.00000 -0.00002 0.00004 0.00002 1.87919 A5 1.88086 0.00000 -0.00001 -0.00001 -0.00001 1.88084 A6 1.87880 0.00001 0.00002 0.00003 0.00006 1.87885 A7 1.94564 -0.00021 -0.00002 0.00012 0.00010 1.94574 A8 1.92579 0.00078 -0.00006 0.00003 -0.00003 1.92577 A9 1.88290 -0.00059 0.00009 -0.00011 -0.00002 1.88288 A10 1.94817 -0.00003 -0.00003 0.00005 0.00002 1.94819 A11 1.88232 -0.00000 0.00002 -0.00007 -0.00006 1.88227 A12 1.87593 0.00001 0.00001 -0.00004 -0.00003 1.87590 A13 1.98397 0.00002 -0.00000 0.00002 0.00002 1.98399 A14 1.91293 0.00002 0.00005 -0.00006 -0.00001 1.91291 A15 1.90964 -0.00003 -0.00004 -0.00002 -0.00005 1.90959 A16 1.91429 -0.00073 0.00011 -0.00013 -0.00002 1.91427 A17 1.89131 0.00073 -0.00010 0.00017 0.00007 1.89138 A18 1.84654 -0.00000 -0.00002 0.00001 -0.00000 1.84654 A19 1.94592 0.00001 0.00001 0.00005 0.00006 1.94598 A20 1.94512 0.00000 0.00005 -0.00005 0.00000 1.94512 A21 1.93596 -0.00001 -0.00005 0.00001 -0.00003 1.93593 A22 1.87710 -0.00001 -0.00003 -0.00001 -0.00004 1.87705 A23 1.88021 -0.00000 0.00001 -0.00002 -0.00001 1.88020 A24 1.87637 0.00000 0.00001 0.00001 0.00002 1.87639 A25 1.94440 -0.00000 0.00001 0.00000 0.00001 1.94441 A26 1.93426 0.00000 -0.00003 0.00003 0.00000 1.93426 A27 1.94280 0.00001 -0.00000 0.00007 0.00007 1.94287 A28 1.87852 0.00000 0.00001 -0.00000 0.00000 1.87852 A29 1.88222 -0.00000 0.00001 -0.00004 -0.00003 1.88219 A30 1.87880 -0.00001 0.00002 -0.00008 -0.00006 1.87874 D1 -3.06681 0.00029 0.00022 0.00026 0.00048 -3.06633 D2 1.04132 -0.00009 0.00032 0.00009 0.00040 1.04172 D3 -1.00327 -0.00020 0.00028 0.00018 0.00046 -1.00281 D4 -0.96596 0.00029 0.00023 0.00027 0.00050 -0.96546 D5 -3.14102 -0.00009 0.00033 0.00010 0.00042 -3.14059 D6 1.09758 -0.00020 0.00029 0.00019 0.00048 1.09806 D7 1.12409 0.00029 0.00024 0.00031 0.00055 1.12464 D8 -1.05097 -0.00009 0.00034 0.00014 0.00047 -1.05049 D9 -3.09555 -0.00019 0.00030 0.00023 0.00053 -3.09502 D10 1.81514 -0.00177 -0.00000 0.00000 -0.00000 1.81514 D11 -0.33381 -0.00085 -0.00017 0.00019 0.00002 -0.33379 D12 -2.35126 -0.00084 -0.00016 0.00022 0.00006 -2.35120 D13 -2.30558 -0.00093 -0.00011 0.00017 0.00005 -2.30553 D14 1.82865 -0.00000 -0.00029 0.00036 0.00007 1.82872 D15 -0.18880 0.00000 -0.00027 0.00039 0.00011 -0.18869 D16 -0.24874 -0.00093 -0.00011 0.00011 -0.00000 -0.24874 D17 -2.39769 -0.00000 -0.00028 0.00030 0.00002 -2.39768 D18 1.86804 0.00000 -0.00027 0.00033 0.00006 1.86810 D19 -0.98288 0.00019 0.00013 0.00025 0.00039 -0.98249 D20 1.10826 0.00019 0.00012 0.00028 0.00040 1.10866 D21 -3.08449 0.00019 0.00012 0.00025 0.00037 -3.08411 D22 3.12670 -0.00010 0.00023 0.00004 0.00026 3.12696 D23 -1.06535 -0.00010 0.00022 0.00006 0.00028 -1.06507 D24 1.02509 -0.00010 0.00022 0.00003 0.00025 1.02534 D25 1.06602 -0.00009 0.00022 0.00012 0.00034 1.06635 D26 -3.12603 -0.00009 0.00021 0.00014 0.00035 -3.12568 D27 -1.03559 -0.00009 0.00021 0.00012 0.00032 -1.03527 D28 -3.12041 0.00034 -0.00004 -0.00013 -0.00018 -3.12059 D29 -1.02270 0.00034 -0.00004 -0.00014 -0.00019 -1.02288 D30 1.06734 0.00034 -0.00003 -0.00015 -0.00018 1.06716 D31 -0.97220 -0.00017 0.00010 -0.00029 -0.00019 -0.97239 D32 1.12551 -0.00017 0.00010 -0.00030 -0.00020 1.12531 D33 -3.06764 -0.00017 0.00011 -0.00031 -0.00020 -3.06783 D34 1.03579 -0.00016 0.00008 -0.00025 -0.00017 1.03562 D35 3.13350 -0.00016 0.00008 -0.00026 -0.00018 3.13332 D36 -1.05964 -0.00016 0.00009 -0.00026 -0.00017 -1.05982 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.513165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.551 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5337 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4746 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5067 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.6024 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6688 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7652 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.647 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.477 -DE/DX = -0.0002 ! ! A8 A(1,2,13) 110.3398 -DE/DX = 0.0008 ! ! A9 A(1,2,17) 107.8819 -DE/DX = -0.0006 ! ! A10 A(3,2,13) 111.6218 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.8492 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.4826 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6732 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.6026 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4145 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.6807 -DE/DX = -0.0007 ! ! A17 A(4,3,12) 108.3643 -DE/DX = 0.0007 ! ! A18 A(11,3,12) 105.7989 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.493 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.447 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9223 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5499 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7282 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.508 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4061 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.825 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3143 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6311 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8432 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6474 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.7153 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) 59.663 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -57.4831 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -55.3453 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) -179.967 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 62.8869 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.4058 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -60.2159 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -177.362 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 104.0 -DE/DX = -0.0018 ! ! D11 D(1,2,3,11) -19.1258 -DE/DX = -0.0008 ! ! D12 D(1,2,3,12) -134.7174 -DE/DX = -0.0008 ! ! D13 D(13,2,3,4) -132.1001 -DE/DX = -0.0009 ! ! D14 D(13,2,3,11) 104.7741 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -10.8175 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -14.2519 -DE/DX = -0.0009 ! ! D17 D(17,2,3,11) -137.3777 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 107.0307 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.3148 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 63.4987 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -176.7281 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) 179.1464 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -61.0401 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 58.7331 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 61.0783 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -179.1083 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -59.3351 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -178.7863 -DE/DX = 0.0003 ! ! D29 D(2,3,4,6) -58.5963 -DE/DX = 0.0003 ! ! D30 D(2,3,4,7) 61.1541 -DE/DX = 0.0003 ! ! D31 D(11,3,4,5) -55.7032 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 64.4868 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -175.7628 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 59.3464 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) 179.5365 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -60.7131 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01009310 RMS(Int)= 0.00629744 Iteration 2 RMS(Cart)= 0.00006361 RMS(Int)= 0.00629732 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00629732 Iteration 1 RMS(Cart)= 0.00671432 RMS(Int)= 0.00420151 Iteration 2 RMS(Cart)= 0.00447095 RMS(Int)= 0.00464459 Iteration 3 RMS(Cart)= 0.00297894 RMS(Int)= 0.00534296 Iteration 4 RMS(Cart)= 0.00198566 RMS(Int)= 0.00592801 Iteration 5 RMS(Cart)= 0.00132396 RMS(Int)= 0.00635645 Iteration 6 RMS(Cart)= 0.00088294 RMS(Int)= 0.00665584 Iteration 7 RMS(Cart)= 0.00058890 RMS(Int)= 0.00686079 Iteration 8 RMS(Cart)= 0.00039282 RMS(Int)= 0.00699962 Iteration 9 RMS(Cart)= 0.00026204 RMS(Int)= 0.00709313 Iteration 10 RMS(Cart)= 0.00017481 RMS(Int)= 0.00715588 Iteration 11 RMS(Cart)= 0.00011662 RMS(Int)= 0.00719791 Iteration 12 RMS(Cart)= 0.00007780 RMS(Int)= 0.00722602 Iteration 13 RMS(Cart)= 0.00005190 RMS(Int)= 0.00724481 Iteration 14 RMS(Cart)= 0.00003463 RMS(Int)= 0.00725736 Iteration 15 RMS(Cart)= 0.00002310 RMS(Int)= 0.00726573 Iteration 16 RMS(Cart)= 0.00001541 RMS(Int)= 0.00727132 Iteration 17 RMS(Cart)= 0.00001028 RMS(Int)= 0.00727506 Iteration 18 RMS(Cart)= 0.00000686 RMS(Int)= 0.00727755 Iteration 19 RMS(Cart)= 0.00000458 RMS(Int)= 0.00727921 Iteration 20 RMS(Cart)= 0.00000305 RMS(Int)= 0.00728032 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00728106 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00728155 Iteration 23 RMS(Cart)= 0.00000091 RMS(Int)= 0.00728188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283471 -0.752560 -0.177218 2 6 0 0.154939 -0.172471 1.173155 3 6 0 1.626840 -0.529177 1.507582 4 6 0 2.585610 0.659445 1.402958 5 1 0 3.612351 0.367683 1.637848 6 1 0 2.586115 1.085516 0.395270 7 1 0 2.298632 1.454766 2.096276 8 1 0 -1.300025 -0.443175 -0.434659 9 1 0 0.377139 -0.428423 -0.986356 10 1 0 -0.263970 -1.846449 -0.150968 11 1 0 1.954361 -1.361401 0.876292 12 1 0 1.688503 -0.893908 2.537871 13 6 0 -0.809367 -0.673048 2.255596 14 1 0 -1.844335 -0.409569 2.020895 15 1 0 -0.757642 -1.762540 2.349272 16 1 0 -0.567849 -0.244671 3.231986 17 1 0 0.073600 0.920365 1.139756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533693 0.000000 3 C 2.556900 1.550990 0.000000 4 C 3.566840 2.579352 1.530690 0.000000 5 H 4.441490 3.530070 2.182563 1.092929 0.000000 6 H 3.455544 2.845742 2.182814 1.094062 1.764212 7 H 4.087581 2.845254 2.175752 1.093426 1.765718 8 H 1.093333 2.185239 3.513720 4.437429 5.392978 9 H 1.093697 2.185949 2.791349 3.430689 4.241088 10 H 1.094378 2.175084 2.839217 4.100524 4.809169 11 H 2.547247 2.177063 1.094712 2.181667 2.513688 12 H 3.358627 2.175946 1.094682 2.122672 2.470393 13 C 2.490276 1.533670 2.552514 3.745451 4.584356 14 H 2.717654 2.184486 3.510961 4.598810 5.525058 15 H 2.761892 2.178159 2.813428 4.235429 4.913329 16 H 3.458540 2.183213 2.805561 3.755938 4.515564 17 H 2.158842 1.096367 2.156159 2.539203 3.616118 6 7 8 9 10 6 H 0.000000 7 H 1.764203 0.000000 8 H 4.257671 4.791466 0.000000 9 H 3.013382 4.091595 1.765635 0.000000 10 H 4.125261 4.745003 1.767220 1.766265 0.000000 11 H 2.572527 3.088313 3.626674 2.612955 2.492294 12 H 3.051977 2.466482 4.239150 3.789001 3.456782 13 C 4.252370 3.769965 2.744277 3.460909 2.732375 14 H 4.950436 4.543743 2.515382 3.738832 3.046172 15 H 4.807312 4.444758 3.128125 3.767494 2.549892 16 H 4.445654 3.520602 3.744298 4.326797 3.755318 17 H 2.625693 2.480178 2.494969 2.536083 3.071674 11 12 13 14 15 11 H 0.000000 12 H 1.746447 0.000000 13 C 3.164570 2.523453 0.000000 14 H 4.079975 3.603164 1.093464 0.000000 15 H 3.112161 2.602637 1.094734 1.766143 0.000000 16 H 3.627385 2.448352 1.093241 1.767300 1.766106 17 H 2.968692 2.802540 2.136281 2.494715 3.058083 16 17 16 H 0.000000 17 H 2.479152 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0733413 3.1988622 2.5386234 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0956257766 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.32D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004381 -0.000256 -0.007456 Rot= 1.000000 0.000452 0.000228 -0.000045 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.829443538 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002963909 0.004131721 -0.003012737 2 6 -0.003330750 -0.005751551 0.001813713 3 6 -0.001045418 0.002157507 0.005794035 4 6 0.001010929 -0.001088018 -0.005118957 5 1 -0.000009103 -0.000002721 0.000023472 6 1 0.000285294 0.000358986 -0.000013456 7 1 -0.000282996 -0.000386579 0.000012636 8 1 0.000146483 0.000029565 0.000112672 9 1 -0.000116037 -0.000201188 -0.000512732 10 1 0.000156607 0.000241497 0.000309663 11 1 0.001613837 0.001611195 -0.000544301 12 1 -0.001494761 -0.001910878 -0.000175866 13 6 0.000638249 0.001219317 0.002764883 14 1 0.000095525 0.000077229 -0.000002014 15 1 0.000123766 0.000132246 -0.000065415 16 1 -0.000266422 -0.000128929 0.000407878 17 1 -0.000489110 -0.000489398 -0.001793476 ------------------------------------------------------------------- Cartesian Forces: Max 0.005794035 RMS 0.001857941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004775949 RMS 0.001149746 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 28 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00256 0.00269 0.00333 0.01313 0.03752 Eigenvalues --- 0.04202 0.04387 0.04756 0.05058 0.05291 Eigenvalues --- 0.05410 0.05432 0.05479 0.05539 0.07878 Eigenvalues --- 0.11121 0.12174 0.12374 0.12684 0.13191 Eigenvalues --- 0.14763 0.15458 0.15571 0.16338 0.16413 Eigenvalues --- 0.17695 0.18595 0.22424 0.26844 0.28432 Eigenvalues --- 0.29297 0.31173 0.34155 0.34356 0.34437 Eigenvalues --- 0.34546 0.34682 0.34739 0.34869 0.35118 Eigenvalues --- 0.35120 0.35343 0.35486 0.355831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.87676453D-04 EMin= 2.56329934D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02560120 RMS(Int)= 0.00041981 Iteration 2 RMS(Cart)= 0.00045897 RMS(Int)= 0.00009713 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009713 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89826 0.00024 0.00000 -0.00002 -0.00002 2.89825 R2 2.06610 -0.00015 0.00000 -0.00010 -0.00010 2.06600 R3 2.06679 0.00025 0.00000 -0.00030 -0.00030 2.06649 R4 2.06807 -0.00023 0.00000 0.00010 0.00010 2.06818 R5 2.93095 -0.00010 0.00000 0.00306 0.00306 2.93401 R6 2.89822 0.00140 0.00000 -0.00052 -0.00052 2.89770 R7 2.07183 -0.00040 0.00000 -0.00001 -0.00001 2.07182 R8 2.89258 0.00011 0.00000 -0.00013 -0.00013 2.89245 R9 2.06871 -0.00043 0.00000 -0.00039 -0.00039 2.06831 R10 2.06865 0.00039 0.00000 -0.00056 -0.00056 2.06809 R11 2.06534 -0.00000 0.00000 0.00020 0.00020 2.06553 R12 2.06748 0.00015 0.00000 -0.00027 -0.00027 2.06721 R13 2.06628 -0.00020 0.00000 -0.00003 -0.00003 2.06625 R14 2.06635 -0.00007 0.00000 0.00004 0.00004 2.06639 R15 2.06875 -0.00013 0.00000 0.00005 0.00005 2.06880 R16 2.06593 0.00025 0.00000 0.00020 0.00020 2.06612 A1 1.94558 -0.00019 0.00000 -0.00040 -0.00040 1.94518 A2 1.94619 0.00086 0.00000 -0.00069 -0.00069 1.94549 A3 1.93034 -0.00063 0.00000 0.00044 0.00044 1.93078 A4 1.87920 -0.00023 0.00000 0.00061 0.00061 1.87981 A5 1.88080 0.00028 0.00000 -0.00021 -0.00021 1.88059 A6 1.87886 -0.00010 0.00000 0.00029 0.00029 1.87916 A7 1.95426 -0.00196 0.00000 -0.00618 -0.00647 1.94779 A8 1.89467 0.00478 0.00000 0.03219 0.03226 1.92693 A9 1.90602 -0.00216 0.00000 -0.02556 -0.02561 1.88041 A10 1.94921 -0.00147 0.00000 0.00043 0.00032 1.94953 A11 1.88202 0.00134 0.00000 -0.00063 -0.00082 1.88119 A12 1.87569 -0.00058 0.00000 -0.00138 -0.00116 1.87454 A13 1.98351 0.00013 0.00000 0.00067 0.00045 1.98396 A14 1.91179 0.00131 0.00000 0.00206 0.00182 1.91361 A15 1.91031 -0.00130 0.00000 0.00009 -0.00016 1.91014 A16 1.94284 -0.00302 0.00000 -0.03133 -0.03128 1.91156 A17 1.86270 0.00296 0.00000 0.03047 0.03051 1.89321 A18 1.84689 -0.00007 0.00000 -0.00097 -0.00070 1.84620 A19 1.94598 -0.00001 0.00000 0.00063 0.00063 1.94661 A20 1.94513 0.00077 0.00000 -0.00111 -0.00111 1.94402 A21 1.93594 -0.00077 0.00000 0.00054 0.00054 1.93648 A22 1.87704 -0.00024 0.00000 0.00020 0.00020 1.87724 A23 1.88017 0.00025 0.00000 -0.00028 -0.00028 1.87989 A24 1.87641 0.00000 0.00000 0.00001 0.00001 1.87642 A25 1.94441 -0.00017 0.00000 0.00017 0.00017 1.94458 A26 1.93426 -0.00028 0.00000 0.00000 0.00000 1.93427 A27 1.94287 0.00068 0.00000 0.00061 0.00061 1.94348 A28 1.87852 0.00016 0.00000 0.00038 0.00038 1.87890 A29 1.88219 -0.00022 0.00000 -0.00061 -0.00061 1.88158 A30 1.87874 -0.00018 0.00000 -0.00061 -0.00061 1.87814 D1 -3.07794 0.00027 0.00000 0.01058 0.01052 -3.06742 D2 1.04530 0.00007 0.00000 -0.00865 -0.00875 1.03654 D3 -0.99481 -0.00071 0.00000 -0.01092 -0.01075 -1.00555 D4 -0.97705 0.00044 0.00000 0.01061 0.01055 -0.96651 D5 -3.13701 0.00024 0.00000 -0.00862 -0.00872 3.13746 D6 1.10608 -0.00055 0.00000 -0.01089 -0.01072 1.09536 D7 1.11308 0.00046 0.00000 0.01082 0.01075 1.12383 D8 -1.04687 0.00026 0.00000 -0.00841 -0.00852 -1.05539 D9 -3.08698 -0.00052 0.00000 -0.01068 -0.01051 -3.09749 D10 1.88495 -0.00471 0.00000 0.00000 0.00001 1.88496 D11 -0.30024 -0.00185 0.00000 0.03925 0.03929 -0.26095 D12 -2.31785 -0.00177 0.00000 0.03920 0.03920 -2.27865 D13 -2.26921 -0.00099 0.00000 0.03761 0.03754 -2.23166 D14 1.82879 0.00187 0.00000 0.07686 0.07683 1.90562 D15 -0.18883 0.00195 0.00000 0.07682 0.07674 -0.11209 D16 -0.21224 -0.00172 0.00000 0.03578 0.03581 -0.17644 D17 -2.39743 0.00114 0.00000 0.07502 0.07509 -2.32234 D18 1.86814 0.00122 0.00000 0.07498 0.07500 1.94314 D19 -0.98962 0.00012 0.00000 0.00515 0.00517 -0.98445 D20 1.10153 0.00002 0.00000 0.00574 0.00577 1.10730 D21 -3.09124 0.00005 0.00000 0.00538 0.00541 -3.08583 D22 3.13060 0.00023 0.00000 -0.01000 -0.01009 3.12051 D23 -1.06144 0.00013 0.00000 -0.00940 -0.00949 -1.07093 D24 1.02898 0.00016 0.00000 -0.00976 -0.00985 1.01913 D25 1.06984 -0.00020 0.00000 -0.00862 -0.00856 1.06129 D26 -3.12219 -0.00030 0.00000 -0.00802 -0.00796 -3.13015 D27 -1.03178 -0.00027 0.00000 -0.00838 -0.00832 -1.04010 D28 -3.13390 0.00020 0.00000 0.00786 0.00786 -3.12604 D29 -1.03621 0.00042 0.00000 0.00778 0.00778 -1.02843 D30 1.05388 0.00041 0.00000 0.00743 0.00742 1.06130 D31 -0.96539 -0.00035 0.00000 -0.01378 -0.01362 -0.97901 D32 1.13230 -0.00013 0.00000 -0.01385 -0.01370 1.11860 D33 -3.06080 -0.00014 0.00000 -0.01421 -0.01406 -3.07486 D34 1.04194 -0.00029 0.00000 -0.01363 -0.01378 1.02815 D35 3.13963 -0.00008 0.00000 -0.01370 -0.01386 3.12577 D36 -1.05347 -0.00008 0.00000 -0.01406 -0.01422 -1.06769 Item Value Threshold Converged? Maximum Force 0.002686 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.102826 0.001800 NO RMS Displacement 0.025600 0.001200 NO Predicted change in Energy=-3.558392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275582 -0.760421 -0.186274 2 6 0 0.148430 -0.186689 1.171385 3 6 0 1.624088 -0.536530 1.504022 4 6 0 2.574915 0.659422 1.412233 5 1 0 3.604933 0.371244 1.637483 6 1 0 2.566844 1.099459 0.410754 7 1 0 2.286808 1.443065 2.118239 8 1 0 -1.289664 -0.450338 -0.452253 9 1 0 0.393385 -0.431456 -0.986331 10 1 0 -0.255831 -1.854480 -0.165609 11 1 0 1.972418 -1.332688 0.838634 12 1 0 1.681555 -0.948322 2.516351 13 6 0 -0.808204 -0.657949 2.273233 14 1 0 -1.843495 -0.390507 2.044425 15 1 0 -0.763939 -1.745773 2.388047 16 1 0 -0.553470 -0.212798 3.238818 17 1 0 0.068240 0.905143 1.112399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533685 0.000000 3 C 2.552640 1.552612 0.000000 4 C 3.563217 2.581036 1.530621 0.000000 5 H 4.434540 3.532131 2.183028 1.093032 0.000000 6 H 3.448910 2.842792 2.181853 1.093919 1.764310 7 H 4.090473 2.850490 2.176065 1.093410 1.765610 8 H 1.093280 2.184909 3.510612 4.432026 5.385079 9 H 1.093538 2.185326 2.779843 3.420848 4.224070 10 H 1.094433 2.175432 2.838794 4.101514 4.807336 11 H 2.536026 2.179672 1.094505 2.158824 2.491314 12 H 3.342135 2.177037 1.094388 2.145229 2.492598 13 C 2.518603 1.533396 2.553913 3.731258 4.575936 14 H 2.751582 2.184378 3.512477 4.585234 5.516451 15 H 2.799382 2.177941 2.818944 4.229081 4.912448 16 H 3.479707 2.183489 2.802870 3.726120 4.494184 17 H 2.139829 1.096360 2.156955 2.536474 3.615101 6 7 8 9 10 6 H 0.000000 7 H 1.764084 0.000000 8 H 4.244916 4.794118 0.000000 9 H 3.003243 4.091117 1.765857 0.000000 10 H 4.126190 4.749187 1.767086 1.766370 0.000000 11 H 2.540032 3.072627 3.617473 2.576055 2.499172 12 H 3.067683 2.498711 4.229509 3.767666 3.430378 13 C 4.236539 3.743980 2.775461 3.481360 2.772138 14 H 4.933556 4.519606 2.558068 3.767066 3.090007 15 H 4.806158 4.421374 3.165730 3.801743 2.605983 16 H 4.410932 3.473436 3.771262 4.335461 3.791283 17 H 2.602516 2.494618 2.475756 2.509359 3.058405 11 12 13 14 15 11 H 0.000000 12 H 1.745586 0.000000 13 C 3.200813 2.518397 0.000000 14 H 4.111305 3.599979 1.093484 0.000000 15 H 3.171588 2.575429 1.094762 1.766427 0.000000 16 H 3.659938 2.461360 1.093345 1.767009 1.765821 17 H 2.951055 2.830052 2.135169 2.490403 3.057312 16 17 16 H 0.000000 17 H 2.481526 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9613712 3.2208375 2.5392000 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9957258082 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.57D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000491 -0.007493 0.000760 Rot= 0.999999 0.000947 0.000408 0.000059 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829794992 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572550 0.001269772 -0.000562424 2 6 -0.000435918 -0.001865456 0.000262921 3 6 -0.000408597 0.001014565 0.001798160 4 6 0.000291160 -0.000331915 -0.001506897 5 1 -0.000066662 -0.000039548 0.000016999 6 1 -0.000029191 0.000010847 -0.000027724 7 1 0.000005641 0.000050022 0.000008567 8 1 -0.000041820 -0.000004637 -0.000001230 9 1 0.000023776 0.000014115 -0.000022517 10 1 0.000032032 0.000004799 -0.000055435 11 1 0.000007713 -0.000011801 -0.000062140 12 1 0.000008665 -0.000096109 0.000098028 13 6 -0.000018836 -0.000058465 0.000207578 14 1 0.000016463 0.000004623 -0.000010688 15 1 -0.000028949 0.000024483 -0.000042135 16 1 0.000044790 0.000019464 -0.000041187 17 1 0.000027182 -0.000004760 -0.000059876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865456 RMS 0.000504695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001417943 RMS 0.000275710 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 28 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.51D-04 DEPred=-3.56D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.0735D+00 5.6378D-01 Trust test= 9.88D-01 RLast= 1.88D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00269 0.00333 0.01348 0.03730 Eigenvalues --- 0.04212 0.04458 0.04722 0.05062 0.05289 Eigenvalues --- 0.05414 0.05430 0.05474 0.05538 0.07884 Eigenvalues --- 0.11059 0.12188 0.12343 0.12649 0.13132 Eigenvalues --- 0.14808 0.15494 0.15596 0.16347 0.16411 Eigenvalues --- 0.17651 0.18640 0.22425 0.26825 0.28328 Eigenvalues --- 0.29306 0.31190 0.34150 0.34356 0.34436 Eigenvalues --- 0.34540 0.34683 0.34739 0.34868 0.35116 Eigenvalues --- 0.35123 0.35341 0.35485 0.355831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05608693D-06 EMin= 2.56159561D-03 Quartic linear search produced a step of 0.02591. Iteration 1 RMS(Cart)= 0.00269372 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89825 -0.00007 -0.00000 -0.00037 -0.00037 2.89788 R2 2.06600 0.00004 -0.00000 0.00013 0.00013 2.06613 R3 2.06649 0.00004 -0.00001 0.00011 0.00010 2.06659 R4 2.06818 -0.00001 0.00000 0.00001 0.00001 2.06819 R5 2.93401 -0.00025 0.00008 -0.00087 -0.00079 2.93322 R6 2.89770 0.00008 -0.00001 0.00032 0.00031 2.89801 R7 2.07182 -0.00000 -0.00000 0.00003 0.00003 2.07185 R8 2.89245 -0.00003 -0.00000 -0.00003 -0.00004 2.89242 R9 2.06831 0.00005 -0.00001 0.00019 0.00018 2.06849 R10 2.06809 0.00013 -0.00001 0.00033 0.00032 2.06841 R11 2.06553 -0.00005 0.00001 -0.00015 -0.00014 2.06539 R12 2.06721 0.00003 -0.00001 0.00006 0.00005 2.06726 R13 2.06625 0.00004 -0.00000 0.00013 0.00013 2.06638 R14 2.06639 -0.00001 0.00000 -0.00006 -0.00006 2.06633 R15 2.06880 -0.00003 0.00000 -0.00010 -0.00010 2.06870 R16 2.06612 -0.00002 0.00001 -0.00008 -0.00008 2.06604 A1 1.94518 -0.00000 -0.00001 0.00019 0.00018 1.94537 A2 1.94549 -0.00002 -0.00002 -0.00032 -0.00033 1.94516 A3 1.93078 0.00006 0.00001 0.00056 0.00057 1.93134 A4 1.87981 0.00001 0.00002 -0.00005 -0.00004 1.87977 A5 1.88059 -0.00002 -0.00001 -0.00005 -0.00005 1.88054 A6 1.87916 -0.00003 0.00001 -0.00036 -0.00035 1.87880 A7 1.94779 -0.00026 -0.00017 -0.00034 -0.00051 1.94728 A8 1.92693 0.00076 0.00084 0.00039 0.00123 1.92816 A9 1.88041 -0.00048 -0.00066 0.00000 -0.00066 1.87975 A10 1.94953 -0.00009 0.00001 -0.00031 -0.00030 1.94923 A11 1.88119 0.00005 -0.00002 0.00013 0.00010 1.88129 A12 1.87454 -0.00000 -0.00003 0.00015 0.00012 1.87466 A13 1.98396 -0.00003 0.00001 0.00014 0.00014 1.98410 A14 1.91361 0.00001 0.00005 -0.00036 -0.00032 1.91329 A15 1.91014 0.00000 -0.00000 0.00052 0.00050 1.91065 A16 1.91156 -0.00056 -0.00081 -0.00007 -0.00088 1.91069 A17 1.89321 0.00059 0.00079 -0.00016 0.00063 1.89384 A18 1.84620 -0.00001 -0.00002 -0.00008 -0.00009 1.84611 A19 1.94661 -0.00009 0.00002 -0.00060 -0.00058 1.94603 A20 1.94402 -0.00002 -0.00003 -0.00029 -0.00032 1.94370 A21 1.93648 0.00006 0.00001 0.00053 0.00054 1.93702 A22 1.87724 0.00005 0.00001 0.00040 0.00040 1.87764 A23 1.87989 0.00001 -0.00001 0.00004 0.00003 1.87992 A24 1.87642 -0.00002 0.00000 -0.00005 -0.00005 1.87638 A25 1.94458 -0.00001 0.00000 -0.00013 -0.00013 1.94445 A26 1.93427 0.00000 0.00000 0.00009 0.00009 1.93436 A27 1.94348 -0.00008 0.00002 -0.00074 -0.00072 1.94276 A28 1.87890 -0.00000 0.00001 0.00001 0.00002 1.87892 A29 1.88158 0.00004 -0.00002 0.00034 0.00032 1.88190 A30 1.87814 0.00005 -0.00002 0.00048 0.00046 1.87860 D1 -3.06742 0.00021 0.00027 -0.00565 -0.00538 -3.07279 D2 1.03654 -0.00005 -0.00023 -0.00530 -0.00552 1.03102 D3 -1.00555 -0.00018 -0.00028 -0.00569 -0.00596 -1.01152 D4 -0.96651 0.00020 0.00027 -0.00580 -0.00553 -0.97203 D5 3.13746 -0.00005 -0.00023 -0.00545 -0.00568 3.13178 D6 1.09536 -0.00019 -0.00028 -0.00584 -0.00611 1.08924 D7 1.12383 0.00019 0.00028 -0.00609 -0.00581 1.11802 D8 -1.05539 -0.00007 -0.00022 -0.00574 -0.00596 -1.06136 D9 -3.09749 -0.00020 -0.00027 -0.00613 -0.00640 -3.10389 D10 1.88496 -0.00142 0.00000 0.00000 -0.00000 1.88496 D11 -0.26095 -0.00068 0.00102 0.00026 0.00128 -0.25967 D12 -2.27865 -0.00068 0.00102 0.00026 0.00128 -2.27737 D13 -2.23166 -0.00069 0.00097 0.00003 0.00100 -2.23066 D14 1.90562 0.00005 0.00199 0.00029 0.00228 1.90790 D15 -0.11209 0.00005 0.00199 0.00030 0.00228 -0.10981 D16 -0.17644 -0.00071 0.00093 0.00011 0.00104 -0.17539 D17 -2.32234 0.00002 0.00195 0.00037 0.00232 -2.32002 D18 1.94314 0.00003 0.00194 0.00038 0.00232 1.94546 D19 -0.98445 0.00010 0.00013 -0.00441 -0.00428 -0.98872 D20 1.10730 0.00009 0.00015 -0.00442 -0.00427 1.10303 D21 -3.08583 0.00010 0.00014 -0.00425 -0.00411 -3.08994 D22 3.12051 -0.00006 -0.00026 -0.00404 -0.00430 3.11621 D23 -1.07093 -0.00007 -0.00025 -0.00405 -0.00430 -1.07523 D24 1.01913 -0.00006 -0.00026 -0.00388 -0.00414 1.01499 D25 1.06129 -0.00007 -0.00022 -0.00411 -0.00433 1.05696 D26 -3.13015 -0.00007 -0.00021 -0.00412 -0.00433 -3.13448 D27 -1.04010 -0.00006 -0.00022 -0.00395 -0.00416 -1.04426 D28 -3.12604 0.00028 0.00020 -0.00011 0.00009 -3.12595 D29 -1.02843 0.00027 0.00020 -0.00022 -0.00001 -1.02844 D30 1.06130 0.00028 0.00019 -0.00012 0.00008 1.06137 D31 -0.97901 -0.00015 -0.00035 -0.00053 -0.00088 -0.97990 D32 1.11860 -0.00015 -0.00035 -0.00063 -0.00098 1.11762 D33 -3.07486 -0.00015 -0.00036 -0.00053 -0.00089 -3.07575 D34 1.02815 -0.00013 -0.00036 -0.00075 -0.00111 1.02704 D35 3.12577 -0.00014 -0.00036 -0.00085 -0.00121 3.12455 D36 -1.06769 -0.00013 -0.00037 -0.00075 -0.00112 -1.06881 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.012474 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-1.255159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274713 -0.761084 -0.186424 2 6 0 0.148144 -0.186913 1.171188 3 6 0 1.623315 -0.536601 1.504199 4 6 0 2.574316 0.659199 1.412554 5 1 0 3.603981 0.370315 1.638147 6 1 0 2.566389 1.098873 0.410886 7 1 0 2.286574 1.443318 2.118288 8 1 0 -1.290728 -0.455845 -0.450908 9 1 0 0.391696 -0.427508 -0.986782 10 1 0 -0.249230 -1.855066 -0.167808 11 1 0 1.971966 -1.332028 0.837951 12 1 0 1.680880 -0.949576 2.516221 13 6 0 -0.808390 -0.656977 2.273861 14 1 0 -1.843109 -0.385843 2.046962 15 1 0 -0.767460 -1.745062 2.386924 16 1 0 -0.550285 -0.213695 3.239364 17 1 0 0.068087 0.904875 1.110931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533489 0.000000 3 C 2.551687 1.552195 0.000000 4 C 3.562429 2.580789 1.530601 0.000000 5 H 4.433214 3.531482 2.182539 1.092957 0.000000 6 H 3.447909 2.842396 2.181627 1.093945 1.764529 7 H 4.090388 2.850883 2.176487 1.093479 1.765624 8 H 1.093348 2.184919 3.510073 4.433326 5.385617 9 H 1.093593 2.184956 2.780965 3.420756 4.224399 10 H 1.094437 2.175673 2.835557 4.097742 4.802190 11 H 2.534341 2.179142 1.094599 2.158236 2.490334 12 H 3.341282 2.177165 1.094556 2.145802 2.492278 13 C 2.519654 1.533560 2.553441 3.730532 4.574766 14 H 2.754757 2.184409 3.511896 4.583473 5.514498 15 H 2.798774 2.178112 2.820530 4.230524 4.913755 16 H 3.480172 2.183088 2.799929 3.723212 4.490310 17 H 2.139173 1.096376 2.156675 2.536241 3.614728 6 7 8 9 10 6 H 0.000000 7 H 1.764131 0.000000 8 H 4.247021 4.796319 0.000000 9 H 3.002099 4.090477 1.765932 0.000000 10 H 4.121693 4.747196 1.767112 1.766190 0.000000 11 H 2.538701 3.072586 3.615802 2.577801 2.493758 12 H 3.068014 2.500232 4.228248 3.769029 3.427718 13 C 4.235896 3.743560 2.774431 3.482047 2.776658 14 H 4.932017 4.517211 2.559175 3.768247 3.099076 15 H 4.806999 4.423240 3.160566 3.802826 2.609085 16 H 4.408715 3.471350 3.771604 4.335130 3.793884 17 H 2.601771 2.495270 2.477353 2.506066 3.058290 11 12 13 14 15 11 H 0.000000 12 H 1.745735 0.000000 13 C 3.201236 2.518098 0.000000 14 H 4.112392 3.599513 1.093453 0.000000 15 H 3.174015 2.577573 1.094709 1.766372 0.000000 16 H 3.657759 2.458160 1.093304 1.767159 1.766042 17 H 2.950086 2.831065 2.135415 2.488930 3.057525 16 17 16 H 0.000000 17 H 2.482701 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9576774 3.2226679 2.5398182 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0064648854 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.58D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000077 -0.000479 -0.000086 Rot= 1.000000 0.000102 0.000060 0.000017 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.829796221 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000440928 0.001216500 -0.000655047 2 6 -0.000514432 -0.001810010 0.000333390 3 6 -0.000190869 0.000897350 0.001758316 4 6 0.000254238 -0.000311159 -0.001434175 5 1 -0.000002698 -0.000000768 -0.000000886 6 1 -0.000001379 0.000005594 -0.000005080 7 1 -0.000002216 0.000003281 -0.000005909 8 1 -0.000002494 0.000006794 -0.000004081 9 1 0.000009238 0.000001338 0.000000392 10 1 0.000001094 0.000005745 -0.000004348 11 1 -0.000002654 -0.000007270 0.000004920 12 1 0.000005518 -0.000014438 0.000008866 13 6 0.000004175 0.000006218 0.000012031 14 1 -0.000007049 -0.000002429 0.000001187 15 1 -0.000001372 0.000001711 -0.000008346 16 1 -0.000000312 0.000004240 -0.000011521 17 1 0.000010284 -0.000002696 0.000010293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810010 RMS 0.000483216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322995 RMS 0.000253352 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 28 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-1.26D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.0735D+00 6.7625D-02 Trust test= 9.79D-01 RLast= 2.25D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00265 0.00274 0.00336 0.01321 0.03737 Eigenvalues --- 0.04211 0.04455 0.04713 0.05049 0.05285 Eigenvalues --- 0.05417 0.05435 0.05476 0.05536 0.07885 Eigenvalues --- 0.11116 0.12179 0.12360 0.12582 0.13085 Eigenvalues --- 0.14808 0.15482 0.15587 0.16312 0.16413 Eigenvalues --- 0.17669 0.18673 0.22549 0.26735 0.28240 Eigenvalues --- 0.29303 0.30909 0.34141 0.34335 0.34435 Eigenvalues --- 0.34474 0.34688 0.34735 0.34872 0.35072 Eigenvalues --- 0.35116 0.35344 0.35491 0.355811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.20935223D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94123 0.05877 Iteration 1 RMS(Cart)= 0.00023118 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89788 0.00000 0.00002 -0.00001 0.00001 2.89789 R2 2.06613 0.00001 -0.00001 0.00002 0.00001 2.06614 R3 2.06659 0.00001 -0.00001 0.00002 0.00001 2.06660 R4 2.06819 -0.00001 -0.00000 -0.00002 -0.00002 2.06817 R5 2.93322 -0.00000 0.00005 -0.00004 0.00000 2.93323 R6 2.89801 -0.00000 -0.00002 -0.00002 -0.00004 2.89797 R7 2.07185 -0.00000 -0.00000 -0.00001 -0.00001 2.07184 R8 2.89242 0.00000 0.00000 0.00001 0.00001 2.89242 R9 2.06849 0.00000 -0.00001 0.00002 0.00001 2.06850 R10 2.06841 0.00001 -0.00002 0.00006 0.00004 2.06845 R11 2.06539 -0.00000 0.00001 -0.00002 -0.00001 2.06538 R12 2.06726 0.00001 -0.00000 0.00002 0.00002 2.06728 R13 2.06638 -0.00000 -0.00001 0.00000 -0.00000 2.06637 R14 2.06633 0.00001 0.00000 0.00001 0.00002 2.06634 R15 2.06870 -0.00000 0.00001 -0.00001 -0.00001 2.06869 R16 2.06604 -0.00001 0.00000 -0.00003 -0.00002 2.06602 A1 1.94537 0.00000 -0.00001 0.00003 0.00002 1.94539 A2 1.94516 -0.00001 0.00002 -0.00012 -0.00010 1.94506 A3 1.93134 0.00001 -0.00003 0.00008 0.00004 1.93139 A4 1.87977 0.00000 0.00000 -0.00001 -0.00000 1.87976 A5 1.88054 0.00000 0.00000 0.00005 0.00005 1.88059 A6 1.87880 -0.00000 0.00002 -0.00003 -0.00001 1.87879 A7 1.94728 -0.00018 0.00003 -0.00009 -0.00006 1.94721 A8 1.92816 0.00059 -0.00007 0.00014 0.00007 1.92822 A9 1.87975 -0.00043 0.00004 0.00001 0.00005 1.87980 A10 1.94923 -0.00001 0.00002 0.00006 0.00007 1.94931 A11 1.88129 -0.00000 -0.00001 -0.00011 -0.00012 1.88117 A12 1.87466 0.00000 -0.00001 -0.00001 -0.00001 1.87464 A13 1.98410 -0.00002 -0.00001 -0.00008 -0.00009 1.98402 A14 1.91329 0.00002 0.00002 -0.00001 0.00000 1.91330 A15 1.91065 -0.00001 -0.00003 0.00010 0.00007 1.91072 A16 1.91069 -0.00053 0.00005 -0.00001 0.00004 1.91073 A17 1.89384 0.00055 -0.00004 0.00010 0.00006 1.89390 A18 1.84611 -0.00001 0.00001 -0.00010 -0.00009 1.84601 A19 1.94603 -0.00000 0.00003 -0.00001 0.00003 1.94605 A20 1.94370 0.00000 0.00002 -0.00004 -0.00002 1.94369 A21 1.93702 0.00000 -0.00003 0.00004 0.00001 1.93703 A22 1.87764 0.00000 -0.00002 0.00002 -0.00000 1.87764 A23 1.87992 0.00000 -0.00000 0.00003 0.00003 1.87995 A24 1.87638 -0.00000 0.00000 -0.00006 -0.00005 1.87632 A25 1.94445 0.00001 0.00001 0.00003 0.00004 1.94450 A26 1.93436 -0.00001 -0.00001 -0.00003 -0.00003 1.93432 A27 1.94276 -0.00001 0.00004 -0.00009 -0.00005 1.94271 A28 1.87892 -0.00000 -0.00000 -0.00003 -0.00003 1.87889 A29 1.88190 0.00000 -0.00002 0.00002 0.00000 1.88190 A30 1.87860 0.00001 -0.00003 0.00010 0.00008 1.87867 D1 -3.07279 0.00023 0.00032 0.00031 0.00062 -3.07217 D2 1.03102 -0.00007 0.00032 0.00020 0.00052 1.03154 D3 -1.01152 -0.00015 0.00035 0.00012 0.00047 -1.01105 D4 -0.97203 0.00022 0.00032 0.00024 0.00056 -0.97147 D5 3.13178 -0.00007 0.00033 0.00013 0.00046 3.13224 D6 1.08924 -0.00015 0.00036 0.00005 0.00041 1.08966 D7 1.11802 0.00022 0.00034 0.00017 0.00051 1.11853 D8 -1.06136 -0.00007 0.00035 0.00006 0.00041 -1.06094 D9 -3.10389 -0.00015 0.00038 -0.00002 0.00036 -3.10353 D10 1.88496 -0.00132 0.00000 0.00000 -0.00000 1.88496 D11 -0.25967 -0.00064 -0.00008 0.00008 0.00000 -0.25967 D12 -2.27737 -0.00063 -0.00008 0.00015 0.00007 -2.27730 D13 -2.23066 -0.00069 -0.00006 0.00015 0.00010 -2.23057 D14 1.90790 -0.00000 -0.00013 0.00023 0.00010 1.90799 D15 -0.10981 0.00000 -0.00013 0.00030 0.00017 -0.10964 D16 -0.17539 -0.00069 -0.00006 0.00011 0.00005 -0.17535 D17 -2.32002 -0.00000 -0.00014 0.00019 0.00005 -2.31997 D18 1.94546 -0.00000 -0.00014 0.00025 0.00012 1.94558 D19 -0.98872 0.00013 0.00025 -0.00007 0.00018 -0.98854 D20 1.10303 0.00013 0.00025 -0.00011 0.00015 1.10317 D21 -3.08994 0.00013 0.00024 -0.00005 0.00019 -3.08975 D22 3.11621 -0.00007 0.00025 -0.00009 0.00016 3.11637 D23 -1.07523 -0.00007 0.00025 -0.00013 0.00012 -1.07511 D24 1.01499 -0.00007 0.00024 -0.00008 0.00017 1.01515 D25 1.05696 -0.00006 0.00025 0.00002 0.00027 1.05723 D26 -3.13448 -0.00006 0.00025 -0.00002 0.00024 -3.13424 D27 -1.04426 -0.00006 0.00024 0.00003 0.00028 -1.04398 D28 -3.12595 0.00025 -0.00001 -0.00012 -0.00013 -3.12608 D29 -1.02844 0.00025 0.00000 -0.00012 -0.00012 -1.02857 D30 1.06137 0.00025 -0.00000 -0.00019 -0.00019 1.06118 D31 -0.97990 -0.00013 0.00005 -0.00020 -0.00015 -0.98005 D32 1.11762 -0.00013 0.00006 -0.00020 -0.00015 1.11747 D33 -3.07575 -0.00013 0.00005 -0.00027 -0.00022 -3.07597 D34 1.02704 -0.00012 0.00007 -0.00027 -0.00021 1.02684 D35 3.12455 -0.00012 0.00007 -0.00027 -0.00020 3.12435 D36 -1.06881 -0.00013 0.00007 -0.00034 -0.00027 -1.06909 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.978002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5522 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5336 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4613 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4494 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.6578 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7027 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.747 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6476 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5707 -DE/DX = -0.0002 ! ! A8 A(1,2,13) 110.4752 -DE/DX = 0.0006 ! ! A9 A(1,2,17) 107.7018 -DE/DX = -0.0004 ! ! A10 A(3,2,13) 111.6828 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.7901 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.41 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6808 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.6236 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4721 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4742 -DE/DX = -0.0005 ! ! A17 A(4,3,12) 108.509 -DE/DX = 0.0006 ! ! A18 A(11,3,12) 105.774 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4992 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.366 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.983 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.581 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7116 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5084 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.409 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8305 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3122 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6543 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8251 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6357 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.0582 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) 59.073 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -57.9557 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -55.6934 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 179.4378 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 62.4091 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 64.0576 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -60.8112 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -177.8399 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 108.0002 -DE/DX = -0.0013 ! ! D11 D(1,2,3,11) -14.8779 -DE/DX = -0.0006 ! ! D12 D(1,2,3,12) -130.4839 -DE/DX = -0.0006 ! ! D13 D(13,2,3,4) -127.8075 -DE/DX = -0.0007 ! ! D14 D(13,2,3,11) 109.3144 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -6.2916 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -10.0494 -DE/DX = -0.0007 ! ! D17 D(17,2,3,11) -132.9275 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 111.4665 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.6496 -DE/DX = 0.0001 ! ! D20 D(1,2,13,15) 63.1987 -DE/DX = 0.0001 ! ! D21 D(1,2,13,16) -177.0405 -DE/DX = 0.0001 ! ! D22 D(3,2,13,14) 178.5454 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -61.6062 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 58.1546 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 60.5593 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -179.5923 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -59.8316 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -179.1039 -DE/DX = 0.0003 ! ! D29 D(2,3,4,6) -58.9254 -DE/DX = 0.0003 ! ! D30 D(2,3,4,7) 60.8123 -DE/DX = 0.0003 ! ! D31 D(11,3,4,5) -56.1438 -DE/DX = -0.0001 ! ! D32 D(11,3,4,6) 64.0346 -DE/DX = -0.0001 ! ! D33 D(11,3,4,7) -176.2277 -DE/DX = -0.0001 ! ! D34 D(12,3,4,5) 58.8453 -DE/DX = -0.0001 ! ! D35 D(12,3,4,6) 179.0238 -DE/DX = -0.0001 ! ! D36 D(12,3,4,7) -61.2385 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01006745 RMS(Int)= 0.00629746 Iteration 2 RMS(Cart)= 0.00006425 RMS(Int)= 0.00629734 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00629734 Iteration 1 RMS(Cart)= 0.00669774 RMS(Int)= 0.00420192 Iteration 2 RMS(Cart)= 0.00446020 RMS(Int)= 0.00464500 Iteration 3 RMS(Cart)= 0.00297196 RMS(Int)= 0.00534345 Iteration 4 RMS(Cart)= 0.00198113 RMS(Int)= 0.00592863 Iteration 5 RMS(Cart)= 0.00132101 RMS(Int)= 0.00635718 Iteration 6 RMS(Cart)= 0.00088102 RMS(Int)= 0.00665668 Iteration 7 RMS(Cart)= 0.00058765 RMS(Int)= 0.00686171 Iteration 8 RMS(Cart)= 0.00039201 RMS(Int)= 0.00700061 Iteration 9 RMS(Cart)= 0.00026151 RMS(Int)= 0.00709416 Iteration 10 RMS(Cart)= 0.00017446 RMS(Int)= 0.00715695 Iteration 11 RMS(Cart)= 0.00011640 RMS(Int)= 0.00719901 Iteration 12 RMS(Cart)= 0.00007766 RMS(Int)= 0.00722714 Iteration 13 RMS(Cart)= 0.00005181 RMS(Int)= 0.00724594 Iteration 14 RMS(Cart)= 0.00003457 RMS(Int)= 0.00725850 Iteration 15 RMS(Cart)= 0.00002306 RMS(Int)= 0.00726688 Iteration 16 RMS(Cart)= 0.00001539 RMS(Int)= 0.00727248 Iteration 17 RMS(Cart)= 0.00001027 RMS(Int)= 0.00727621 Iteration 18 RMS(Cart)= 0.00000685 RMS(Int)= 0.00727871 Iteration 19 RMS(Cart)= 0.00000457 RMS(Int)= 0.00728037 Iteration 20 RMS(Cart)= 0.00000305 RMS(Int)= 0.00728148 Iteration 21 RMS(Cart)= 0.00000203 RMS(Int)= 0.00728222 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00728271 Iteration 23 RMS(Cart)= 0.00000091 RMS(Int)= 0.00728304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297758 -0.780416 -0.181150 2 6 0 0.158767 -0.177855 1.153143 3 6 0 1.633502 -0.535197 1.479923 4 6 0 2.580395 0.666712 1.437705 5 1 0 3.607829 0.375608 1.670491 6 1 0 2.585655 1.135430 0.449211 7 1 0 2.278422 1.428760 2.161499 8 1 0 -1.317742 -0.475088 -0.429861 9 1 0 0.352424 -0.469270 -1.003660 10 1 0 -0.277981 -1.873837 -0.137974 11 1 0 1.975198 -1.330111 0.809459 12 1 0 1.693621 -0.951595 2.490418 13 6 0 -0.797337 -0.646219 2.256885 14 1 0 -1.831759 -0.372627 2.031548 15 1 0 -0.758755 -1.734449 2.369348 16 1 0 -0.536873 -0.203945 3.222203 17 1 0 0.083824 0.914479 1.096368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533569 0.000000 3 C 2.559113 1.552199 0.000000 4 C 3.605361 2.580416 1.530677 0.000000 5 H 4.474212 3.531288 2.182624 1.092955 0.000000 6 H 3.518792 2.847810 2.181733 1.094004 1.764566 7 H 4.123732 2.844456 2.176602 1.093519 1.765656 8 H 1.093366 2.185024 3.515783 4.470680 5.421845 9 H 1.093651 2.185001 2.795298 3.494935 4.296808 10 H 1.094451 2.175796 2.839597 4.136116 4.840461 11 H 2.539645 2.178355 1.094608 2.179049 2.513232 12 H 3.336490 2.177787 1.094578 2.124497 2.469400 13 C 2.492309 1.533541 2.554403 3.715362 4.559986 14 H 2.723139 2.184428 3.512656 4.571649 5.502666 15 H 2.761835 2.178069 2.819960 4.217043 4.899775 16 H 3.460102 2.183026 2.802818 3.695921 4.463434 17 H 2.156462 1.096373 2.156427 2.531949 3.610901 6 7 8 9 10 6 H 0.000000 7 H 1.764189 0.000000 8 H 4.313125 4.824125 0.000000 9 H 3.110180 4.162958 1.765994 0.000000 10 H 4.195341 4.767590 1.767144 1.766248 0.000000 11 H 2.565410 3.087284 3.620832 2.581054 2.504013 12 H 3.052527 2.473109 4.221777 3.773596 3.412651 13 C 4.229255 3.711459 2.742027 3.461852 2.740826 14 H 4.928649 4.489484 2.516594 3.740653 3.061810 15 H 4.807100 4.390164 3.119940 3.769958 2.556801 16 H 4.385611 3.422967 3.744442 4.326565 3.761163 17 H 2.593606 2.493040 2.494927 2.529234 3.070702 11 12 13 14 15 11 H 0.000000 12 H 1.745905 0.000000 13 C 3.201515 2.520450 0.000000 14 H 4.111350 3.601954 1.093462 0.000000 15 H 3.173522 2.577144 1.094706 1.766355 0.000000 16 H 3.660612 2.463654 1.093291 1.767157 1.766080 17 H 2.949202 2.831441 2.135187 2.490113 3.057326 16 17 16 H 0.000000 17 H 2.480990 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0534031 3.1942767 2.5369914 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0260157359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.43D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004355 0.000014 -0.007531 Rot= 1.000000 0.000436 0.000222 -0.000028 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.829214783 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002824024 0.003628108 -0.002845944 2 6 -0.003130531 -0.005031398 0.001821983 3 6 -0.001064015 0.001529972 0.005231446 4 6 0.000925674 -0.000748808 -0.004658628 5 1 -0.000019476 -0.000005618 0.000023823 6 1 0.000285199 0.000365849 0.000010054 7 1 -0.000280054 -0.000385288 -0.000004833 8 1 0.000154380 0.000030638 0.000113925 9 1 -0.000129613 -0.000217183 -0.000503715 10 1 0.000157524 0.000239256 0.000303655 11 1 0.001592385 0.001662798 -0.000482934 12 1 -0.001475045 -0.001923295 -0.000278175 13 6 0.000690266 0.001268199 0.002731406 14 1 0.000096640 0.000081357 -0.000002421 15 1 0.000125473 0.000132327 -0.000078680 16 1 -0.000267697 -0.000117442 0.000412667 17 1 -0.000485132 -0.000509472 -0.001793630 ------------------------------------------------------------------- Cartesian Forces: Max 0.005231446 RMS 0.001701564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004567010 RMS 0.001079593 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 29 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00274 0.00336 0.01315 0.03756 Eigenvalues --- 0.04202 0.04386 0.04751 0.05046 0.05289 Eigenvalues --- 0.05415 0.05434 0.05477 0.05537 0.07883 Eigenvalues --- 0.11136 0.12176 0.12379 0.12583 0.13102 Eigenvalues --- 0.14792 0.15454 0.15573 0.16317 0.16411 Eigenvalues --- 0.17690 0.18633 0.22550 0.26723 0.28249 Eigenvalues --- 0.29306 0.30889 0.34142 0.34335 0.34435 Eigenvalues --- 0.34474 0.34689 0.34736 0.34873 0.35071 Eigenvalues --- 0.35118 0.35342 0.35492 0.355801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.97995567D-04 EMin= 2.64942983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02631151 RMS(Int)= 0.00043055 Iteration 2 RMS(Cart)= 0.00047153 RMS(Int)= 0.00009965 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009965 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89803 0.00021 0.00000 -0.00038 -0.00038 2.89765 R2 2.06616 -0.00016 0.00000 0.00015 0.00015 2.06631 R3 2.06670 0.00024 0.00000 -0.00007 -0.00007 2.06663 R4 2.06821 -0.00022 0.00000 -0.00009 -0.00009 2.06812 R5 2.93323 -0.00018 0.00000 0.00184 0.00184 2.93507 R6 2.89797 0.00139 0.00000 -0.00033 -0.00033 2.89764 R7 2.07184 -0.00038 0.00000 -0.00007 -0.00007 2.07177 R8 2.89256 0.00008 0.00000 -0.00023 -0.00023 2.89233 R9 2.06851 -0.00041 0.00000 -0.00008 -0.00008 2.06842 R10 2.06845 0.00039 0.00000 0.00030 0.00030 2.06875 R11 2.06539 -0.00001 0.00000 -0.00008 -0.00008 2.06531 R12 2.06737 0.00015 0.00000 -0.00001 -0.00001 2.06735 R13 2.06645 -0.00019 0.00000 0.00007 0.00007 2.06652 R14 2.06634 -0.00007 0.00000 0.00011 0.00011 2.06645 R15 2.06869 -0.00013 0.00000 -0.00014 -0.00014 2.06855 R16 2.06602 0.00025 0.00000 -0.00010 -0.00010 2.06592 A1 1.94540 -0.00020 0.00000 0.00006 0.00005 1.94545 A2 1.94506 0.00087 0.00000 -0.00164 -0.00164 1.94343 A3 1.93140 -0.00062 0.00000 0.00129 0.00129 1.93270 A4 1.87977 -0.00023 0.00000 0.00039 0.00039 1.88016 A5 1.88055 0.00028 0.00000 0.00018 0.00017 1.88072 A6 1.87880 -0.00010 0.00000 -0.00026 -0.00026 1.87855 A7 1.95578 -0.00193 0.00000 -0.00770 -0.00801 1.94777 A8 1.89717 0.00457 0.00000 0.03337 0.03345 1.93062 A9 1.90293 -0.00199 0.00000 -0.02491 -0.02499 1.87794 A10 1.95036 -0.00145 0.00000 0.00030 0.00022 1.95057 A11 1.88096 0.00132 0.00000 -0.00122 -0.00144 1.87952 A12 1.87438 -0.00057 0.00000 -0.00100 -0.00077 1.87361 A13 1.98358 0.00008 0.00000 -0.00015 -0.00038 1.98320 A14 1.91221 0.00130 0.00000 0.00191 0.00164 1.91385 A15 1.91147 -0.00128 0.00000 0.00094 0.00069 1.91216 A16 1.93931 -0.00281 0.00000 -0.03094 -0.03090 1.90841 A17 1.86523 0.00278 0.00000 0.03074 0.03077 1.89600 A18 1.84632 -0.00006 0.00000 -0.00155 -0.00127 1.84505 A19 1.94605 -0.00002 0.00000 0.00007 0.00007 1.94613 A20 1.94369 0.00078 0.00000 -0.00121 -0.00121 1.94248 A21 1.93704 -0.00077 0.00000 0.00105 0.00105 1.93809 A22 1.87763 -0.00024 0.00000 0.00058 0.00058 1.87820 A23 1.87992 0.00025 0.00000 0.00001 0.00001 1.87993 A24 1.87634 -0.00000 0.00000 -0.00049 -0.00049 1.87585 A25 1.94450 -0.00017 0.00000 0.00039 0.00039 1.94488 A26 1.93432 -0.00029 0.00000 -0.00036 -0.00036 1.93396 A27 1.94271 0.00069 0.00000 -0.00055 -0.00055 1.94217 A28 1.87889 0.00016 0.00000 0.00011 0.00011 1.87900 A29 1.88190 -0.00023 0.00000 -0.00024 -0.00024 1.88166 A30 1.87867 -0.00018 0.00000 0.00069 0.00069 1.87936 D1 -3.08380 0.00020 0.00000 0.00995 0.00987 -3.07393 D2 1.03516 0.00010 0.00000 -0.00912 -0.00922 1.02594 D3 -1.00307 -0.00066 0.00000 -0.01274 -0.01256 -1.01563 D4 -0.98308 0.00037 0.00000 0.00936 0.00929 -0.97379 D5 3.13587 0.00026 0.00000 -0.00970 -0.00980 3.12607 D6 1.09765 -0.00050 0.00000 -0.01332 -0.01315 1.08450 D7 1.10694 0.00039 0.00000 0.00882 0.00875 1.11569 D8 -1.05729 0.00029 0.00000 -0.01024 -0.01034 -1.06763 D9 -3.09551 -0.00047 0.00000 -0.01386 -0.01369 -3.10920 D10 1.95476 -0.00423 0.00000 0.00000 0.00001 1.95477 D11 -0.22615 -0.00160 0.00000 0.03942 0.03947 -0.18668 D12 -2.24396 -0.00154 0.00000 0.03968 0.03968 -2.20428 D13 -2.19421 -0.00075 0.00000 0.03805 0.03797 -2.15623 D14 1.90807 0.00188 0.00000 0.07747 0.07743 1.98550 D15 -0.10975 0.00194 0.00000 0.07772 0.07764 -0.03211 D16 -0.13884 -0.00146 0.00000 0.03624 0.03627 -0.10257 D17 -2.31975 0.00116 0.00000 0.07566 0.07573 -2.24402 D18 1.94562 0.00123 0.00000 0.07592 0.07594 2.02156 D19 -0.99570 0.00007 0.00000 0.00221 0.00224 -0.99346 D20 1.09601 -0.00004 0.00000 0.00237 0.00239 1.09841 D21 -3.09691 -0.00000 0.00000 0.00263 0.00265 -3.09426 D22 3.12004 0.00026 0.00000 -0.01195 -0.01205 3.10799 D23 -1.07144 0.00015 0.00000 -0.01179 -0.01189 -1.08333 D24 1.01882 0.00019 0.00000 -0.01153 -0.01163 1.00720 D25 1.06073 -0.00017 0.00000 -0.01001 -0.00994 1.05078 D26 -3.13075 -0.00028 0.00000 -0.00986 -0.00979 -3.14053 D27 -1.04048 -0.00024 0.00000 -0.00960 -0.00953 -1.05001 D28 -3.13940 0.00012 0.00000 0.00795 0.00795 -3.13145 D29 -1.04190 0.00033 0.00000 0.00791 0.00790 -1.03399 D30 1.04789 0.00033 0.00000 0.00718 0.00717 1.05506 D31 -0.97308 -0.00031 0.00000 -0.01409 -0.01393 -0.98701 D32 1.12442 -0.00010 0.00000 -0.01413 -0.01397 1.11045 D33 -3.06898 -0.00010 0.00000 -0.01486 -0.01470 -3.08368 D34 1.03319 -0.00025 0.00000 -0.01441 -0.01456 1.01864 D35 3.13070 -0.00003 0.00000 -0.01445 -0.01460 3.11610 D36 -1.06270 -0.00003 0.00000 -0.01518 -0.01533 -1.07803 Item Value Threshold Converged? Maximum Force 0.002692 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.103916 0.001800 NO RMS Displacement 0.026317 0.001200 NO Predicted change in Energy=-3.614884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288734 -0.788818 -0.189775 2 6 0 0.151879 -0.192008 1.152202 3 6 0 1.629739 -0.543005 1.476357 4 6 0 2.568063 0.665829 1.446775 5 1 0 3.598789 0.378471 1.669240 6 1 0 2.563503 1.148412 0.464979 7 1 0 2.265531 1.415874 2.182829 8 1 0 -1.306561 -0.484162 -0.448295 9 1 0 0.370481 -0.471063 -1.002460 10 1 0 -0.266723 -1.882396 -0.153397 11 1 0 1.991191 -1.299832 0.773054 12 1 0 1.687644 -1.006584 2.466404 13 6 0 -0.795891 -0.630135 2.275140 14 1 0 -1.830248 -0.350341 2.056946 15 1 0 -0.766512 -1.716385 2.407098 16 1 0 -0.519648 -0.172262 3.228668 17 1 0 0.078929 0.898787 1.069791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533370 0.000000 3 C 2.552834 1.553174 0.000000 4 C 3.599386 2.580815 1.530557 0.000000 5 H 4.464453 3.531850 2.182540 1.092914 0.000000 6 H 3.509533 2.843401 2.180755 1.093997 1.764899 7 H 4.124826 2.848685 2.177278 1.093558 1.765660 8 H 1.093444 2.184946 3.511354 4.463909 5.412075 9 H 1.093613 2.183627 2.781266 3.481471 4.275706 10 H 1.094404 2.176517 2.836660 4.134007 4.834844 11 H 2.527099 2.180389 1.094563 2.156502 2.490827 12 H 3.317948 2.179274 1.094738 2.147498 2.491249 13 C 2.521547 1.533367 2.555255 3.698905 4.549463 14 H 2.759762 2.184595 3.513647 4.555222 5.491441 15 H 2.798643 2.177597 2.825795 4.209104 4.897827 16 H 3.481266 2.182441 2.797840 3.662171 4.438090 17 H 2.137685 1.096334 2.156171 2.528275 3.608252 6 7 8 9 10 6 H 0.000000 7 H 1.763896 0.000000 8 H 4.298461 4.826261 0.000000 9 H 3.096033 4.159064 1.766279 0.000000 10 H 4.192656 4.769575 1.767281 1.766011 0.000000 11 H 2.533051 3.072098 3.610011 2.542835 2.509157 12 H 3.068686 2.506526 4.211135 3.748962 3.383778 13 C 4.210159 3.683339 2.774741 3.482584 2.783158 14 H 4.907715 4.462148 2.562886 3.770643 3.110855 15 H 4.802904 4.365161 3.156468 3.803769 2.614093 16 H 4.346030 3.372414 3.773137 4.334057 3.798275 17 H 2.569283 2.507481 2.477240 2.501143 3.057882 11 12 13 14 15 11 H 0.000000 12 H 1.745155 0.000000 13 C 3.236137 2.519175 0.000000 14 H 4.141654 3.601926 1.093520 0.000000 15 H 3.232420 2.555429 1.094630 1.766413 0.000000 16 H 3.688599 2.479774 1.093239 1.767007 1.766419 17 H 2.928945 2.858134 2.134428 2.485911 3.056516 16 17 16 H 0.000000 17 H 2.483181 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9373142 3.2205761 2.5394982 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9580462195 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.68D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000722 -0.007944 0.000994 Rot= 0.999999 0.001023 0.000429 0.000090 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829571940 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303288 0.001010968 -0.000544834 2 6 -0.000259263 -0.001357373 0.000193087 3 6 -0.000196987 0.000514364 0.001420508 4 6 0.000209743 -0.000143724 -0.001067550 5 1 0.000034330 0.000012962 0.000023639 6 1 0.000006138 -0.000054649 0.000038560 7 1 0.000006981 -0.000014810 0.000030308 8 1 0.000016287 -0.000053722 0.000032433 9 1 -0.000054120 -0.000013297 0.000001054 10 1 -0.000009254 -0.000050638 0.000026085 11 1 0.000006962 0.000105753 -0.000048052 12 1 -0.000082880 0.000023750 -0.000098628 13 6 0.000013845 0.000031720 -0.000037213 14 1 0.000050755 0.000029324 -0.000008877 15 1 0.000001703 -0.000013200 0.000055172 16 1 -0.000009576 -0.000037311 0.000087656 17 1 -0.000037951 0.000009883 -0.000103347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420508 RMS 0.000369499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892661 RMS 0.000177419 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 29 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-04 DEPred=-3.61D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.0735D+00 5.7219D-01 Trust test= 9.88D-01 RLast= 1.91D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00274 0.00336 0.01349 0.03734 Eigenvalues --- 0.04212 0.04469 0.04714 0.05044 0.05290 Eigenvalues --- 0.05422 0.05434 0.05475 0.05536 0.07879 Eigenvalues --- 0.11024 0.12174 0.12351 0.12597 0.13131 Eigenvalues --- 0.14813 0.15487 0.15571 0.16292 0.16405 Eigenvalues --- 0.17631 0.18635 0.22545 0.26731 0.28252 Eigenvalues --- 0.29292 0.30910 0.34147 0.34337 0.34435 Eigenvalues --- 0.34476 0.34688 0.34734 0.34873 0.35071 Eigenvalues --- 0.35116 0.35341 0.35490 0.355821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.69628174D-06 EMin= 2.65045009D-03 Quartic linear search produced a step of 0.02655. Iteration 1 RMS(Cart)= 0.00202427 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89765 0.00000 -0.00001 -0.00012 -0.00013 2.89752 R2 2.06631 -0.00004 0.00000 -0.00009 -0.00009 2.06622 R3 2.06663 -0.00004 -0.00000 -0.00009 -0.00010 2.06653 R4 2.06812 0.00005 -0.00000 0.00022 0.00021 2.06834 R5 2.93507 -0.00005 0.00005 -0.00025 -0.00020 2.93487 R6 2.89764 0.00003 -0.00001 0.00013 0.00012 2.89776 R7 2.07177 0.00002 -0.00000 0.00012 0.00011 2.07188 R8 2.89233 0.00002 -0.00001 0.00008 0.00007 2.89240 R9 2.06842 -0.00004 -0.00000 -0.00010 -0.00010 2.06832 R10 2.06875 -0.00010 0.00001 -0.00037 -0.00037 2.06839 R11 2.06531 0.00003 -0.00000 0.00010 0.00010 2.06541 R12 2.06735 -0.00006 -0.00000 -0.00018 -0.00018 2.06718 R13 2.06652 0.00001 0.00000 0.00006 0.00006 2.06659 R14 2.06645 -0.00004 0.00000 -0.00012 -0.00012 2.06634 R15 2.06855 0.00002 -0.00000 0.00008 0.00007 2.06863 R16 2.06592 0.00006 -0.00000 0.00014 0.00014 2.06607 A1 1.94545 -0.00001 0.00000 -0.00020 -0.00020 1.94525 A2 1.94343 0.00007 -0.00004 0.00050 0.00046 1.94388 A3 1.93270 -0.00004 0.00003 -0.00008 -0.00005 1.93265 A4 1.88016 -0.00001 0.00001 0.00015 0.00016 1.88032 A5 1.88072 -0.00001 0.00000 -0.00044 -0.00044 1.88029 A6 1.87855 0.00000 -0.00001 0.00006 0.00005 1.87860 A7 1.94777 0.00001 -0.00021 0.00108 0.00086 1.94864 A8 1.93062 0.00042 0.00089 -0.00036 0.00053 1.93115 A9 1.87794 -0.00037 -0.00066 -0.00050 -0.00117 1.87678 A10 1.95057 -0.00014 0.00001 -0.00042 -0.00042 1.95016 A11 1.87952 0.00003 -0.00004 0.00022 0.00018 1.87970 A12 1.87361 0.00004 -0.00002 -0.00006 -0.00008 1.87353 A13 1.98320 0.00017 -0.00001 0.00068 0.00066 1.98386 A14 1.91385 -0.00003 0.00004 -0.00049 -0.00045 1.91340 A15 1.91216 -0.00011 0.00002 -0.00038 -0.00037 1.91179 A16 1.90841 -0.00045 -0.00082 -0.00050 -0.00132 1.90709 A17 1.89600 0.00036 0.00082 0.00017 0.00099 1.89699 A18 1.84505 0.00005 -0.00003 0.00051 0.00049 1.84554 A19 1.94613 0.00003 0.00000 0.00005 0.00005 1.94618 A20 1.94248 -0.00003 -0.00003 -0.00027 -0.00030 1.94218 A21 1.93809 -0.00002 0.00003 0.00007 0.00010 1.93819 A22 1.87820 -0.00000 0.00002 0.00010 0.00012 1.87832 A23 1.87993 -0.00002 0.00000 -0.00022 -0.00022 1.87971 A24 1.87585 0.00003 -0.00001 0.00028 0.00027 1.87612 A25 1.94488 -0.00007 0.00001 -0.00032 -0.00031 1.94457 A26 1.93396 0.00005 -0.00001 0.00030 0.00029 1.93425 A27 1.94217 0.00009 -0.00001 0.00043 0.00041 1.94258 A28 1.87900 0.00002 0.00000 0.00020 0.00021 1.87921 A29 1.88166 -0.00001 -0.00001 -0.00005 -0.00006 1.88160 A30 1.87936 -0.00008 0.00002 -0.00059 -0.00057 1.87879 D1 -3.07393 0.00007 0.00026 -0.00451 -0.00425 -3.07817 D2 1.02594 -0.00006 -0.00024 -0.00449 -0.00474 1.02120 D3 -1.01563 -0.00012 -0.00033 -0.00393 -0.00426 -1.01989 D4 -0.97379 0.00010 0.00025 -0.00411 -0.00386 -0.97766 D5 3.12607 -0.00003 -0.00026 -0.00409 -0.00436 3.12171 D6 1.08450 -0.00009 -0.00035 -0.00353 -0.00388 1.08062 D7 1.11569 0.00011 0.00023 -0.00376 -0.00353 1.11216 D8 -1.06763 -0.00001 -0.00027 -0.00374 -0.00402 -1.07165 D9 -3.10920 -0.00007 -0.00036 -0.00318 -0.00354 -3.11274 D10 1.95477 -0.00089 0.00000 0.00000 -0.00000 1.95477 D11 -0.18668 -0.00041 0.00105 0.00053 0.00158 -0.18510 D12 -2.20428 -0.00039 0.00105 0.00040 0.00146 -2.20283 D13 -2.15623 -0.00045 0.00101 0.00003 0.00104 -2.15520 D14 1.98550 0.00004 0.00206 0.00056 0.00262 1.98812 D15 -0.03211 0.00005 0.00206 0.00043 0.00249 -0.02961 D16 -0.10257 -0.00046 0.00096 -0.00015 0.00082 -0.10176 D17 -2.24402 0.00002 0.00201 0.00038 0.00240 -2.24162 D18 2.02156 0.00004 0.00202 0.00026 0.00227 2.02383 D19 -0.99346 0.00013 0.00006 -0.00248 -0.00242 -0.99588 D20 1.09841 0.00013 0.00006 -0.00223 -0.00217 1.09624 D21 -3.09426 0.00013 0.00007 -0.00249 -0.00242 -3.09667 D22 3.10799 -0.00009 -0.00032 -0.00331 -0.00364 3.10436 D23 -1.08333 -0.00008 -0.00032 -0.00307 -0.00338 -1.08671 D24 1.00720 -0.00009 -0.00031 -0.00332 -0.00363 1.00356 D25 1.05078 -0.00007 -0.00026 -0.00331 -0.00357 1.04721 D26 -3.14053 -0.00006 -0.00026 -0.00306 -0.00332 3.13933 D27 -1.05001 -0.00007 -0.00025 -0.00332 -0.00357 -1.05358 D28 -3.13145 0.00015 0.00021 -0.00112 -0.00091 -3.13236 D29 -1.03399 0.00015 0.00021 -0.00114 -0.00093 -1.03492 D30 1.05506 0.00017 0.00019 -0.00092 -0.00073 1.05434 D31 -0.98701 -0.00010 -0.00037 -0.00164 -0.00201 -0.98902 D32 1.11045 -0.00010 -0.00037 -0.00167 -0.00203 1.10842 D33 -3.08368 -0.00008 -0.00039 -0.00144 -0.00183 -3.08551 D34 1.01864 -0.00008 -0.00039 -0.00121 -0.00160 1.01704 D35 3.11610 -0.00008 -0.00039 -0.00123 -0.00162 3.11447 D36 -1.07803 -0.00006 -0.00041 -0.00101 -0.00142 -1.07945 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007244 0.001800 NO RMS Displacement 0.002024 0.001200 NO Predicted change in Energy=-1.087965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288905 -0.789296 -0.190197 2 6 0 0.151936 -0.192472 1.151621 3 6 0 1.629656 -0.542783 1.476655 4 6 0 2.568335 0.665832 1.447461 5 1 0 3.598751 0.378426 1.671546 6 1 0 2.565027 1.147413 0.465274 7 1 0 2.265167 1.416499 2.182669 8 1 0 -1.308292 -0.487996 -0.446295 9 1 0 0.367566 -0.468736 -1.003932 10 1 0 -0.263468 -1.882947 -0.154871 11 1 0 1.991821 -1.298469 0.772576 12 1 0 1.686608 -1.007283 2.466111 13 6 0 -0.795646 -0.629562 2.275207 14 1 0 -1.829435 -0.347033 2.058157 15 1 0 -0.768656 -1.716001 2.406446 16 1 0 -0.517622 -0.173474 3.229158 17 1 0 0.078588 0.898263 1.067971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533303 0.000000 3 C 2.553437 1.553068 0.000000 4 C 3.600436 2.581315 1.530595 0.000000 5 H 4.465818 3.532248 2.182646 1.092966 0.000000 6 H 3.510757 2.844182 2.180499 1.093903 1.764941 7 H 4.125447 2.849139 2.177410 1.093591 1.765584 8 H 1.093397 2.184705 3.511734 4.466080 5.414334 9 H 1.093562 2.183856 2.784181 3.484244 4.279769 10 H 1.094517 2.176508 2.835813 4.133140 4.833874 11 H 2.527429 2.179926 1.094510 2.155531 2.490451 12 H 3.317551 2.178765 1.094544 2.148116 2.491549 13 C 2.522007 1.533429 2.554859 3.698591 4.548755 14 H 2.761145 2.184382 3.513085 4.554033 5.490078 15 H 2.798481 2.177892 2.827163 4.210497 4.899076 16 H 3.481888 2.182849 2.796150 3.660875 4.435682 17 H 2.136795 1.096394 2.156258 2.529204 3.609166 6 7 8 9 10 6 H 0.000000 7 H 1.764020 0.000000 8 H 4.302107 4.827853 0.000000 9 H 3.098280 4.160460 1.766304 0.000000 10 H 4.191425 4.769112 1.767052 1.766097 0.000000 11 H 2.530877 3.071503 3.610160 2.546102 2.507608 12 H 3.068825 2.507945 4.209655 3.751147 3.382178 13 C 4.210418 3.682866 2.772980 3.483056 2.785582 14 H 4.907335 4.459968 2.561979 3.770678 3.115891 15 H 4.804241 4.366545 3.152354 3.804910 2.615995 16 H 4.345863 3.371508 3.772670 4.334719 3.799809 17 H 2.570544 2.508435 2.477529 2.498995 3.057364 11 12 13 14 15 11 H 0.000000 12 H 1.745281 0.000000 13 C 3.236558 2.518075 0.000000 14 H 4.142456 3.600682 1.093459 0.000000 15 H 3.234825 2.556200 1.094670 1.766530 0.000000 16 H 3.687508 2.477117 1.093315 1.766981 1.766144 17 H 2.928028 2.858606 2.134468 2.484308 3.056749 16 17 16 H 0.000000 17 H 2.484918 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9360364 3.2203188 2.5389282 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9515614386 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.69D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000291 -0.000222 -0.000151 Rot= 1.000000 0.000046 0.000045 0.000009 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.829573086 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268065 0.000749583 -0.000455279 2 6 -0.000280223 -0.001100695 0.000254684 3 6 -0.000134845 0.000489922 0.001103739 4 6 0.000148045 -0.000134100 -0.000889900 5 1 -0.000000440 0.000001182 -0.000000645 6 1 0.000007717 -0.000012325 0.000007833 7 1 0.000009610 -0.000005568 0.000005194 8 1 0.000003528 -0.000003790 0.000004803 9 1 -0.000014822 -0.000000968 0.000012106 10 1 -0.000004065 0.000001841 0.000009682 11 1 0.000002712 -0.000005833 -0.000014271 12 1 -0.000004888 0.000006759 -0.000010253 13 6 0.000001706 0.000007777 -0.000039990 14 1 0.000001612 0.000000168 -0.000000289 15 1 0.000001594 -0.000003216 0.000012336 16 1 0.000001461 0.000000675 0.000010225 17 1 -0.000006766 0.000008588 -0.000009973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103739 RMS 0.000297299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796472 RMS 0.000152667 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 29 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-06 DEPred=-1.09D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.0735D+00 5.1859D-02 Trust test= 1.05D+00 RLast= 1.73D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00265 0.00284 0.00332 0.01323 0.03733 Eigenvalues --- 0.04211 0.04455 0.04674 0.04993 0.05270 Eigenvalues --- 0.05418 0.05439 0.05474 0.05530 0.07875 Eigenvalues --- 0.11077 0.12142 0.12360 0.12575 0.13111 Eigenvalues --- 0.14810 0.15477 0.15576 0.16388 0.16404 Eigenvalues --- 0.17665 0.18379 0.22077 0.26731 0.28223 Eigenvalues --- 0.29337 0.30878 0.34062 0.34278 0.34433 Eigenvalues --- 0.34455 0.34690 0.34733 0.34862 0.35073 Eigenvalues --- 0.35123 0.35343 0.35537 0.355601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.71916488D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00122 -0.00122 Iteration 1 RMS(Cart)= 0.00021147 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89752 0.00001 -0.00000 0.00006 0.00006 2.89758 R2 2.06622 -0.00001 -0.00000 -0.00002 -0.00002 2.06620 R3 2.06653 -0.00002 -0.00000 -0.00006 -0.00006 2.06648 R4 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 R5 2.93487 -0.00001 -0.00000 -0.00008 -0.00008 2.93479 R6 2.89776 -0.00002 0.00000 -0.00007 -0.00007 2.89769 R7 2.07188 0.00001 0.00000 0.00004 0.00004 2.07192 R8 2.89240 -0.00000 0.00000 -0.00001 -0.00001 2.89240 R9 2.06832 0.00001 -0.00000 0.00005 0.00005 2.06837 R10 2.06839 -0.00001 -0.00000 -0.00004 -0.00004 2.06834 R11 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06540 R12 2.06718 -0.00001 -0.00000 -0.00004 -0.00004 2.06714 R13 2.06659 -0.00000 0.00000 -0.00001 -0.00001 2.06658 R14 2.06634 -0.00000 -0.00000 -0.00001 -0.00001 2.06633 R15 2.06863 0.00001 0.00000 0.00002 0.00002 2.06865 R16 2.06607 0.00001 0.00000 0.00004 0.00004 2.06610 A1 1.94525 -0.00000 -0.00000 -0.00007 -0.00007 1.94518 A2 1.94388 0.00000 0.00000 0.00004 0.00004 1.94393 A3 1.93265 -0.00001 -0.00000 -0.00005 -0.00005 1.93260 A4 1.88032 -0.00000 0.00000 0.00003 0.00003 1.88035 A5 1.88029 0.00000 -0.00000 -0.00004 -0.00004 1.88025 A6 1.87860 0.00001 0.00000 0.00009 0.00009 1.87869 A7 1.94864 -0.00009 0.00000 0.00010 0.00010 1.94874 A8 1.93115 0.00035 0.00000 -0.00004 -0.00004 1.93111 A9 1.87678 -0.00027 -0.00000 -0.00014 -0.00014 1.87663 A10 1.95016 -0.00002 -0.00000 0.00002 0.00002 1.95018 A11 1.87970 0.00000 0.00000 0.00007 0.00007 1.87977 A12 1.87353 0.00001 -0.00000 -0.00001 -0.00001 1.87352 A13 1.98386 0.00003 0.00000 0.00011 0.00011 1.98398 A14 1.91340 0.00000 -0.00000 -0.00008 -0.00008 1.91332 A15 1.91179 -0.00002 -0.00000 -0.00002 -0.00003 1.91176 A16 1.90709 -0.00034 -0.00000 -0.00009 -0.00009 1.90700 A17 1.89699 0.00032 0.00000 0.00004 0.00004 1.89703 A18 1.84554 0.00001 0.00000 0.00004 0.00004 1.84558 A19 1.94618 -0.00000 0.00000 -0.00006 -0.00006 1.94612 A20 1.94218 -0.00000 -0.00000 0.00000 0.00000 1.94218 A21 1.93819 0.00000 0.00000 0.00007 0.00007 1.93826 A22 1.87832 -0.00000 0.00000 -0.00005 -0.00005 1.87827 A23 1.87971 -0.00001 -0.00000 -0.00006 -0.00006 1.87964 A24 1.87612 0.00000 0.00000 0.00011 0.00011 1.87622 A25 1.94457 -0.00000 -0.00000 0.00002 0.00001 1.94459 A26 1.93425 0.00001 0.00000 0.00008 0.00008 1.93433 A27 1.94258 0.00000 0.00000 0.00002 0.00002 1.94260 A28 1.87921 -0.00000 0.00000 0.00002 0.00002 1.87923 A29 1.88160 -0.00000 -0.00000 -0.00001 -0.00001 1.88159 A30 1.87879 -0.00001 -0.00000 -0.00012 -0.00012 1.87867 D1 -3.07817 0.00013 -0.00001 -0.00026 -0.00026 -3.07843 D2 1.02120 -0.00005 -0.00001 -0.00033 -0.00033 1.02087 D3 -1.01989 -0.00009 -0.00001 -0.00021 -0.00021 -1.02010 D4 -0.97766 0.00013 -0.00000 -0.00024 -0.00024 -0.97790 D5 3.12171 -0.00005 -0.00001 -0.00031 -0.00032 3.12140 D6 1.08062 -0.00009 -0.00000 -0.00019 -0.00019 1.08043 D7 1.11216 0.00013 -0.00000 -0.00013 -0.00013 1.11203 D8 -1.07165 -0.00004 -0.00000 -0.00020 -0.00021 -1.07185 D9 -3.11274 -0.00008 -0.00000 -0.00008 -0.00008 -3.11282 D10 1.95477 -0.00080 -0.00000 0.00000 -0.00000 1.95477 D11 -0.18510 -0.00038 0.00000 0.00009 0.00010 -0.18500 D12 -2.20283 -0.00038 0.00000 0.00011 0.00011 -2.20272 D13 -2.15520 -0.00042 0.00000 0.00004 0.00004 -2.15516 D14 1.98812 -0.00000 0.00000 0.00014 0.00014 1.98826 D15 -0.02961 0.00000 0.00000 0.00015 0.00015 -0.02946 D16 -0.10176 -0.00042 0.00000 0.00007 0.00007 -0.10168 D17 -2.24162 -0.00000 0.00000 0.00017 0.00017 -2.24145 D18 2.02383 0.00000 0.00000 0.00018 0.00018 2.02401 D19 -0.99588 0.00009 -0.00000 0.00044 0.00044 -0.99544 D20 1.09624 0.00009 -0.00000 0.00053 0.00052 1.09676 D21 -3.09667 0.00009 -0.00000 0.00044 0.00043 -3.09624 D22 3.10436 -0.00005 -0.00000 0.00032 0.00032 3.10467 D23 -1.08671 -0.00004 -0.00000 0.00041 0.00040 -1.08631 D24 1.00356 -0.00005 -0.00000 0.00032 0.00031 1.00388 D25 1.04721 -0.00004 -0.00000 0.00024 0.00023 1.04745 D26 3.13933 -0.00004 -0.00000 0.00033 0.00032 3.13965 D27 -1.05358 -0.00004 -0.00000 0.00024 0.00023 -1.05335 D28 -3.13236 0.00015 -0.00000 0.00016 0.00016 -3.13220 D29 -1.03492 0.00015 -0.00000 0.00006 0.00006 -1.03487 D30 1.05434 0.00016 -0.00000 0.00024 0.00024 1.05458 D31 -0.98902 -0.00008 -0.00000 0.00007 0.00007 -0.98895 D32 1.10842 -0.00008 -0.00000 -0.00004 -0.00004 1.10838 D33 -3.08551 -0.00007 -0.00000 0.00014 0.00014 -3.08536 D34 1.01704 -0.00008 -0.00000 0.00009 0.00009 1.01713 D35 3.11447 -0.00008 -0.00000 -0.00001 -0.00002 3.11446 D36 -1.07945 -0.00007 -0.00000 0.00017 0.00016 -1.07928 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-2.124852D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5531 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5334 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0945 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4544 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3763 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7325 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7345 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7324 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6359 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6486 -DE/DX = -0.0001 ! ! A8 A(1,2,13) 110.6467 -DE/DX = 0.0003 ! ! A9 A(1,2,17) 107.5315 -DE/DX = -0.0003 ! ! A10 A(3,2,13) 111.7358 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.6991 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.3455 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.667 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.6299 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.5374 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2683 -DE/DX = -0.0003 ! ! A17 A(4,3,12) 108.6893 -DE/DX = 0.0003 ! ! A18 A(11,3,12) 105.7416 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5077 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2786 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0504 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.62 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6994 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4936 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4158 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8245 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3017 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6707 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.808 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6467 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.3663 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) 58.5106 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -58.4353 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -56.0158 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 178.8611 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 61.9152 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 63.7223 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -61.4009 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -178.3468 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 112.0002 -DE/DX = -0.0008 ! ! D11 D(1,2,3,11) -10.6053 -DE/DX = -0.0004 ! ! D12 D(1,2,3,12) -126.2128 -DE/DX = -0.0004 ! ! D13 D(13,2,3,4) -123.4837 -DE/DX = -0.0004 ! ! D14 D(13,2,3,11) 113.9108 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -1.6967 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -5.8302 -DE/DX = -0.0004 ! ! D17 D(17,2,3,11) -128.4356 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 115.9569 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.0597 -DE/DX = 0.0001 ! ! D20 D(1,2,13,15) 62.8099 -DE/DX = 0.0001 ! ! D21 D(1,2,13,16) -177.4263 -DE/DX = 0.0001 ! ! D22 D(3,2,13,14) 177.8665 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -62.2639 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 57.4999 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 60.0008 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 179.8705 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -60.3658 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.471 -DE/DX = 0.0002 ! ! D29 D(2,3,4,6) -59.2968 -DE/DX = 0.0001 ! ! D30 D(2,3,4,7) 60.4092 -DE/DX = 0.0002 ! ! D31 D(11,3,4,5) -56.6667 -DE/DX = -0.0001 ! ! D32 D(11,3,4,6) 63.5075 -DE/DX = -0.0001 ! ! D33 D(11,3,4,7) -176.7865 -DE/DX = -0.0001 ! ! D34 D(12,3,4,5) 58.272 -DE/DX = -0.0001 ! ! D35 D(12,3,4,6) 178.4462 -DE/DX = -0.0001 ! ! D36 D(12,3,4,7) -61.8478 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01003876 RMS(Int)= 0.00629782 Iteration 2 RMS(Cart)= 0.00006485 RMS(Int)= 0.00629770 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00629770 Iteration 1 RMS(Cart)= 0.00667936 RMS(Int)= 0.00420264 Iteration 2 RMS(Cart)= 0.00444843 RMS(Int)= 0.00464573 Iteration 3 RMS(Cart)= 0.00296441 RMS(Int)= 0.00534432 Iteration 4 RMS(Cart)= 0.00197629 RMS(Int)= 0.00592969 Iteration 5 RMS(Cart)= 0.00131791 RMS(Int)= 0.00635844 Iteration 6 RMS(Cart)= 0.00087903 RMS(Int)= 0.00665810 Iteration 7 RMS(Cart)= 0.00058638 RMS(Int)= 0.00686326 Iteration 8 RMS(Cart)= 0.00039119 RMS(Int)= 0.00700226 Iteration 9 RMS(Cart)= 0.00026099 RMS(Int)= 0.00709589 Iteration 10 RMS(Cart)= 0.00017413 RMS(Int)= 0.00715874 Iteration 11 RMS(Cart)= 0.00011618 RMS(Int)= 0.00720084 Iteration 12 RMS(Cart)= 0.00007752 RMS(Int)= 0.00722900 Iteration 13 RMS(Cart)= 0.00005172 RMS(Int)= 0.00724782 Iteration 14 RMS(Cart)= 0.00003451 RMS(Int)= 0.00726040 Iteration 15 RMS(Cart)= 0.00002303 RMS(Int)= 0.00726879 Iteration 16 RMS(Cart)= 0.00001537 RMS(Int)= 0.00727440 Iteration 17 RMS(Cart)= 0.00001025 RMS(Int)= 0.00727814 Iteration 18 RMS(Cart)= 0.00000684 RMS(Int)= 0.00728063 Iteration 19 RMS(Cart)= 0.00000456 RMS(Int)= 0.00728230 Iteration 20 RMS(Cart)= 0.00000305 RMS(Int)= 0.00728341 Iteration 21 RMS(Cart)= 0.00000203 RMS(Int)= 0.00728415 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00728465 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00728498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311651 -0.808154 -0.184463 2 6 0 0.162525 -0.183118 1.133042 3 6 0 1.639896 -0.540115 1.452145 4 6 0 2.573931 0.672354 1.472784 5 1 0 3.601975 0.382252 1.704178 6 1 0 2.583712 1.182478 0.505124 7 1 0 2.256588 1.400033 2.224980 8 1 0 -1.335286 -0.507639 -0.424007 9 1 0 0.327425 -0.509517 -1.020121 10 1 0 -0.290445 -1.900855 -0.124638 11 1 0 1.995694 -1.295133 0.744071 12 1 0 1.699135 -1.007691 2.439992 13 6 0 -0.784296 -0.618947 2.257707 14 1 0 -1.817934 -0.334871 2.041980 15 1 0 -0.758739 -1.705439 2.388890 16 1 0 -0.504433 -0.163401 3.211401 17 1 0 0.093336 0.908144 1.052488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533406 0.000000 3 C 2.561028 1.553029 0.000000 4 C 3.642109 2.581111 1.530663 0.000000 5 H 4.505607 3.532089 2.182667 1.092967 0.000000 6 H 3.580680 2.849785 2.180587 1.093932 1.764922 7 H 4.156604 2.843201 2.177558 1.093628 1.765554 8 H 1.093399 2.184756 3.517487 4.502464 5.449553 9 H 1.093583 2.183996 2.799217 3.557834 4.351980 10 H 1.094543 2.176594 2.839731 4.168670 4.869094 11 H 2.534396 2.179079 1.094538 2.176324 2.513079 12 H 3.312226 2.179268 1.094522 2.126807 2.468635 13 C 2.494672 1.533391 2.555749 3.682561 4.533008 14 H 2.729458 2.184357 3.513776 4.541692 5.477571 15 H 2.761731 2.177922 2.826468 4.195217 4.882941 16 H 3.461902 2.182842 2.799115 3.632850 4.408179 17 H 2.154006 1.096416 2.156161 2.526974 3.607188 6 7 8 9 10 6 H 0.000000 7 H 1.764156 0.000000 8 H 4.367874 4.853649 0.000000 9 H 3.206252 4.230689 1.766341 0.000000 10 H 4.261962 4.785806 1.767021 1.766203 0.000000 11 H 2.557619 3.086273 3.616626 2.551997 2.519521 12 H 3.053363 2.480749 4.202411 3.755282 3.366526 13 C 4.202399 3.650250 2.739995 3.462954 2.750044 14 H 4.902934 4.432280 2.518709 3.742930 3.078922 15 H 4.802147 4.331630 3.111193 3.772444 2.564236 16 H 4.321107 3.322738 3.744998 4.326380 3.767452 17 H 2.564535 2.509253 2.495084 2.521957 3.069754 11 12 13 14 15 11 H 0.000000 12 H 1.745485 0.000000 13 C 3.236768 2.520274 0.000000 14 H 4.141308 3.602898 1.093455 0.000000 15 H 3.234297 2.555506 1.094681 1.766550 0.000000 16 H 3.690416 2.482662 1.093334 1.766984 1.766091 17 H 2.927203 2.859053 2.134197 2.485384 3.056603 16 17 16 H 0.000000 17 H 2.483232 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0377550 3.1922648 2.5358855 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9789933074 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.50D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004432 0.000379 -0.007669 Rot= 1.000000 0.000415 0.000227 -0.000003 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.829104220 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002662003 0.003066640 -0.002631211 2 6 -0.002896222 -0.004253914 0.001810532 3 6 -0.001064814 0.000931231 0.004555835 4 6 0.000800583 -0.000442606 -0.004104420 5 1 -0.000026154 -0.000008643 0.000022111 6 1 0.000288596 0.000362738 0.000037921 7 1 -0.000273258 -0.000388849 -0.000020536 8 1 0.000163378 0.000033448 0.000116605 9 1 -0.000144672 -0.000226284 -0.000498227 10 1 0.000159012 0.000240341 0.000303434 11 1 0.001569085 0.001708185 -0.000421618 12 1 -0.001455607 -0.001920854 -0.000383243 13 6 0.000744234 0.001314538 0.002676904 14 1 0.000099669 0.000084019 -0.000003247 15 1 0.000126585 0.000130760 -0.000086817 16 1 -0.000267571 -0.000104916 0.000420250 17 1 -0.000484847 -0.000525836 -0.001794272 ------------------------------------------------------------------- Cartesian Forces: Max 0.004555835 RMS 0.001531402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004330561 RMS 0.001003917 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 30 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00284 0.00332 0.01318 0.03753 Eigenvalues --- 0.04202 0.04388 0.04711 0.04989 0.05273 Eigenvalues --- 0.05416 0.05438 0.05475 0.05530 0.07873 Eigenvalues --- 0.11101 0.12139 0.12377 0.12578 0.13129 Eigenvalues --- 0.14796 0.15459 0.15553 0.16393 0.16402 Eigenvalues --- 0.17690 0.18341 0.22067 0.26719 0.28232 Eigenvalues --- 0.29339 0.30858 0.34065 0.34277 0.34433 Eigenvalues --- 0.34455 0.34690 0.34734 0.34862 0.35073 Eigenvalues --- 0.35125 0.35341 0.35541 0.355561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.95730166D-04 EMin= 2.65096520D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02587256 RMS(Int)= 0.00042375 Iteration 2 RMS(Cart)= 0.00045936 RMS(Int)= 0.00009874 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009874 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89772 0.00018 0.00000 0.00011 0.00011 2.89783 R2 2.06622 -0.00017 0.00000 -0.00013 -0.00013 2.06609 R3 2.06657 0.00023 0.00000 -0.00067 -0.00067 2.06590 R4 2.06839 -0.00022 0.00000 0.00005 0.00005 2.06843 R5 2.93480 -0.00027 0.00000 0.00066 0.00066 2.93546 R6 2.89769 0.00137 0.00000 -0.00086 -0.00086 2.89683 R7 2.07193 -0.00036 0.00000 0.00038 0.00038 2.07231 R8 2.89253 0.00005 0.00000 -0.00041 -0.00041 2.89212 R9 2.06838 -0.00040 0.00000 0.00031 0.00031 2.06868 R10 2.06835 0.00040 0.00000 -0.00026 -0.00026 2.06809 R11 2.06541 -0.00002 0.00000 -0.00006 -0.00006 2.06535 R12 2.06723 0.00014 0.00000 -0.00046 -0.00046 2.06677 R13 2.06666 -0.00019 0.00000 0.00000 0.00000 2.06666 R14 2.06633 -0.00007 0.00000 -0.00003 -0.00003 2.06630 R15 2.06865 -0.00014 0.00000 0.00010 0.00010 2.06875 R16 2.06610 0.00025 0.00000 0.00035 0.00035 2.06645 A1 1.94519 -0.00020 0.00000 -0.00071 -0.00071 1.94447 A2 1.94393 0.00088 0.00000 -0.00057 -0.00057 1.94335 A3 1.93261 -0.00063 0.00000 0.00052 0.00052 1.93313 A4 1.88035 -0.00024 0.00000 0.00060 0.00060 1.88095 A5 1.88020 0.00029 0.00000 -0.00047 -0.00047 1.87974 A6 1.87871 -0.00010 0.00000 0.00069 0.00069 1.87940 A7 1.95736 -0.00189 0.00000 -0.00647 -0.00676 1.95060 A8 1.90010 0.00433 0.00000 0.03235 0.03242 1.93252 A9 1.89975 -0.00181 0.00000 -0.02604 -0.02610 1.87365 A10 1.95126 -0.00143 0.00000 -0.00008 -0.00018 1.95107 A11 1.87960 0.00131 0.00000 -0.00021 -0.00041 1.87919 A12 1.87320 -0.00056 0.00000 -0.00087 -0.00064 1.87256 A13 1.98359 0.00003 0.00000 0.00113 0.00090 1.98450 A14 1.91227 0.00129 0.00000 0.00104 0.00079 1.91306 A15 1.91254 -0.00127 0.00000 0.00001 -0.00025 1.91229 A16 1.93561 -0.00256 0.00000 -0.03137 -0.03133 1.90428 A17 1.86836 0.00257 0.00000 0.03050 0.03054 1.89890 A18 1.84584 -0.00005 0.00000 -0.00050 -0.00022 1.84562 A19 1.94612 -0.00003 0.00000 -0.00050 -0.00050 1.94562 A20 1.94219 0.00079 0.00000 -0.00095 -0.00095 1.94123 A21 1.93828 -0.00077 0.00000 0.00152 0.00152 1.93979 A22 1.87826 -0.00024 0.00000 -0.00001 -0.00001 1.87824 A23 1.87961 0.00025 0.00000 -0.00078 -0.00078 1.87883 A24 1.87624 -0.00000 0.00000 0.00073 0.00073 1.87698 A25 1.94459 -0.00017 0.00000 0.00035 0.00035 1.94494 A26 1.93433 -0.00030 0.00000 0.00040 0.00040 1.93473 A27 1.94260 0.00070 0.00000 0.00004 0.00004 1.94264 A28 1.87923 0.00016 0.00000 0.00044 0.00044 1.87967 A29 1.88159 -0.00023 0.00000 -0.00047 -0.00047 1.88112 A30 1.87867 -0.00018 0.00000 -0.00082 -0.00082 1.87785 D1 -3.09008 0.00012 0.00000 0.00573 0.00567 -3.08441 D2 1.02453 0.00012 0.00000 -0.01315 -0.01325 1.01128 D3 -1.01215 -0.00061 0.00000 -0.01559 -0.01542 -1.02757 D4 -0.98954 0.00028 0.00000 0.00561 0.00555 -0.98399 D5 3.12507 0.00029 0.00000 -0.01327 -0.01338 3.11170 D6 1.08839 -0.00044 0.00000 -0.01571 -0.01554 1.07285 D7 1.10043 0.00031 0.00000 0.00645 0.00638 1.10681 D8 -1.06815 0.00032 0.00000 -0.01243 -0.01254 -1.08069 D9 -3.10483 -0.00041 0.00000 -0.01487 -0.01470 -3.11953 D10 2.02458 -0.00368 0.00000 0.00000 0.00001 2.02459 D11 -0.15151 -0.00133 0.00000 0.03965 0.03969 -0.11182 D12 -2.16939 -0.00128 0.00000 0.03966 0.03965 -2.12974 D13 -2.11875 -0.00047 0.00000 0.03743 0.03736 -2.08139 D14 1.98834 0.00188 0.00000 0.07708 0.07705 2.06539 D15 -0.02954 0.00193 0.00000 0.07709 0.07701 0.04747 D16 -0.06516 -0.00117 0.00000 0.03619 0.03622 -0.02894 D17 -2.24125 0.00119 0.00000 0.07584 0.07591 -2.16534 D18 2.02406 0.00124 0.00000 0.07585 0.07587 2.09993 D19 -1.00263 -0.00000 0.00000 0.00537 0.00539 -0.99724 D20 1.08957 -0.00011 0.00000 0.00643 0.00645 1.09603 D21 -3.10343 -0.00007 0.00000 0.00570 0.00572 -3.09771 D22 3.10837 0.00029 0.00000 -0.00957 -0.00966 3.09871 D23 -1.08261 0.00018 0.00000 -0.00851 -0.00860 -1.09120 D24 1.00758 0.00022 0.00000 -0.00924 -0.00933 0.99825 D25 1.05094 -0.00014 0.00000 -0.00873 -0.00867 1.04228 D26 -3.14004 -0.00025 0.00000 -0.00767 -0.00760 3.13555 D27 -1.04985 -0.00021 0.00000 -0.00840 -0.00833 -1.05819 D28 3.13766 0.00002 0.00000 0.00951 0.00952 -3.13601 D29 -1.04820 0.00023 0.00000 0.00851 0.00851 -1.03969 D30 1.04128 0.00024 0.00000 0.00982 0.00982 1.05110 D31 -0.98203 -0.00026 0.00000 -0.01289 -0.01274 -0.99477 D32 1.11528 -0.00005 0.00000 -0.01390 -0.01374 1.10154 D33 -3.07842 -0.00005 0.00000 -0.01259 -0.01243 -3.09085 D34 1.02353 -0.00020 0.00000 -0.01246 -0.01262 1.01091 D35 3.12085 0.00001 0.00000 -0.01347 -0.01363 3.10722 D36 -1.07285 0.00002 0.00000 -0.01216 -0.01232 -1.08517 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.098666 0.001800 NO RMS Displacement 0.025875 0.001200 NO Predicted change in Energy=-3.603232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303431 -0.816622 -0.193306 2 6 0 0.155950 -0.196903 1.131998 3 6 0 1.635776 -0.546971 1.449094 4 6 0 2.562435 0.670585 1.482619 5 1 0 3.593536 0.382728 1.702792 6 1 0 2.562853 1.194393 0.522528 7 1 0 2.247094 1.385330 2.247945 8 1 0 -1.326484 -0.519649 -0.439356 9 1 0 0.341384 -0.509362 -1.020926 10 1 0 -0.277852 -1.909591 -0.140008 11 1 0 2.010583 -1.262299 0.710045 12 1 0 1.692364 -1.059902 2.414174 13 6 0 -0.782108 -0.602565 2.274527 14 1 0 -1.815803 -0.314732 2.064204 15 1 0 -0.763114 -1.686299 2.428161 16 1 0 -0.488900 -0.130068 3.216102 17 1 0 0.087150 0.892307 1.024961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533464 0.000000 3 C 2.555526 1.553378 0.000000 4 C 3.637814 2.581984 1.530445 0.000000 5 H 4.496663 3.532532 2.182092 1.092936 0.000000 6 H 3.573819 2.846109 2.179528 1.093686 1.764690 7 H 4.160946 2.849857 2.178453 1.093629 1.765024 8 H 1.093330 2.184245 3.513114 4.498259 5.441478 9 H 1.093228 2.183368 2.788882 3.548673 4.334854 10 H 1.094567 2.177036 2.836186 4.166228 4.861923 11 H 2.523753 2.180086 1.094700 2.153474 2.489458 12 H 3.292618 2.179291 1.094386 2.149280 2.490322 13 C 2.522926 1.532934 2.555502 3.665241 4.521498 14 H 2.763244 2.184193 3.513644 4.525268 5.466079 15 H 2.799953 2.177847 2.830427 4.184283 4.877236 16 H 3.482789 2.182610 2.794704 3.599534 4.383988 17 H 2.134752 1.096617 2.156305 2.526983 3.607474 6 7 8 9 10 6 H 0.000000 7 H 1.764433 0.000000 8 H 4.357763 4.860143 0.000000 9 H 3.196867 4.231679 1.766384 0.000000 10 H 4.259493 4.788965 1.766685 1.766383 0.000000 11 H 2.524975 3.070996 3.606752 2.519801 2.525572 12 H 3.068863 2.512871 4.189026 3.732043 3.335800 13 C 4.181784 3.623326 2.769184 3.482948 2.791518 14 H 4.881275 4.408072 2.559148 3.769531 3.125287 15 H 4.794984 4.304501 3.146603 3.808057 2.623134 16 H 4.280505 3.274052 3.770370 4.334240 3.804565 17 H 2.544169 2.530636 2.477137 2.492983 3.056307 11 12 13 14 15 11 H 0.000000 12 H 1.745360 0.000000 13 C 3.268329 2.520251 0.000000 14 H 4.168076 3.603469 1.093439 0.000000 15 H 3.290151 2.534154 1.094734 1.766866 0.000000 16 H 3.716138 2.503116 1.093520 1.766816 1.765757 17 H 2.905355 2.884050 2.133464 2.481572 3.056326 16 17 16 H 0.000000 17 H 2.485595 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9272624 3.2180643 2.5377196 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9188685314 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.76D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000223 -0.007515 0.000770 Rot= 0.999999 0.000998 0.000487 0.000152 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829464188 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135699 0.000270994 0.000042490 2 6 -0.000269571 -0.000367430 -0.000157306 3 6 -0.000102719 0.000138756 0.000362184 4 6 0.000181322 -0.000078684 -0.000357973 5 1 0.000040505 -0.000012943 0.000033858 6 1 -0.000048531 0.000058882 -0.000034633 7 1 -0.000064028 0.000045844 -0.000033764 8 1 -0.000041861 0.000012624 -0.000018069 9 1 0.000089884 0.000003891 -0.000091697 10 1 0.000036446 -0.000025554 -0.000064189 11 1 -0.000012606 0.000125076 0.000072141 12 1 -0.000032855 -0.000144997 0.000025922 13 6 0.000027949 0.000009710 0.000369618 14 1 0.000015927 0.000016007 -0.000000773 15 1 -0.000024578 0.000031130 -0.000087974 16 1 -0.000013110 -0.000013323 -0.000053764 17 1 0.000082126 -0.000069984 -0.000006070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369618 RMS 0.000133023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360625 RMS 0.000085329 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 30 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-04 DEPred=-3.60D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.0735D+00 5.6982D-01 Trust test= 9.99D-01 RLast= 1.90D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00284 0.00333 0.01350 0.03729 Eigenvalues --- 0.04210 0.04454 0.04679 0.05002 0.05271 Eigenvalues --- 0.05421 0.05436 0.05473 0.05529 0.07876 Eigenvalues --- 0.11007 0.12147 0.12347 0.12533 0.13112 Eigenvalues --- 0.14813 0.15486 0.15566 0.16355 0.16410 Eigenvalues --- 0.17625 0.18389 0.22077 0.26711 0.28155 Eigenvalues --- 0.29307 0.30878 0.34037 0.34278 0.34431 Eigenvalues --- 0.34456 0.34688 0.34741 0.34860 0.35073 Eigenvalues --- 0.35124 0.35340 0.35535 0.355601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.34213735D-06 EMin= 2.64961027D-03 Quartic linear search produced a step of 0.03845. Iteration 1 RMS(Cart)= 0.00268247 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89783 -0.00006 0.00000 -0.00045 -0.00044 2.89738 R2 2.06609 0.00005 -0.00000 0.00018 0.00017 2.06627 R3 2.06590 0.00012 -0.00003 0.00037 0.00035 2.06625 R4 2.06843 0.00002 0.00000 0.00007 0.00007 2.06850 R5 2.93546 -0.00005 0.00003 0.00014 0.00016 2.93562 R6 2.89683 0.00015 -0.00003 0.00045 0.00042 2.89725 R7 2.07231 -0.00007 0.00001 -0.00020 -0.00018 2.07212 R8 2.89212 0.00007 -0.00002 0.00026 0.00025 2.89237 R9 2.06868 -0.00013 0.00001 -0.00035 -0.00034 2.06834 R10 2.06809 0.00009 -0.00001 0.00022 0.00021 2.06830 R11 2.06535 0.00005 -0.00000 0.00014 0.00014 2.06549 R12 2.06677 0.00006 -0.00002 0.00014 0.00013 2.06689 R13 2.06666 0.00003 0.00000 0.00011 0.00011 2.06677 R14 2.06630 -0.00001 -0.00000 -0.00003 -0.00003 2.06627 R15 2.06875 -0.00004 0.00000 -0.00014 -0.00014 2.06861 R16 2.06645 -0.00006 0.00001 -0.00025 -0.00024 2.06622 A1 1.94447 0.00001 -0.00003 0.00034 0.00031 1.94479 A2 1.94335 -0.00001 -0.00002 -0.00037 -0.00040 1.94296 A3 1.93313 0.00007 0.00002 0.00055 0.00057 1.93370 A4 1.88095 0.00000 0.00002 -0.00007 -0.00004 1.88091 A5 1.87974 -0.00001 -0.00002 0.00016 0.00014 1.87988 A6 1.87940 -0.00005 0.00003 -0.00064 -0.00062 1.87878 A7 1.95060 -0.00010 -0.00026 0.00002 -0.00025 1.95034 A8 1.93252 0.00029 0.00125 0.00042 0.00167 1.93418 A9 1.87365 -0.00010 -0.00100 0.00074 -0.00026 1.87339 A10 1.95107 -0.00008 -0.00001 -0.00025 -0.00026 1.95081 A11 1.87919 0.00000 -0.00002 -0.00099 -0.00101 1.87818 A12 1.87256 -0.00001 -0.00002 0.00006 0.00004 1.87260 A13 1.98450 -0.00008 0.00003 -0.00027 -0.00024 1.98426 A14 1.91306 0.00006 0.00003 -0.00000 0.00002 1.91307 A15 1.91229 -0.00002 -0.00001 0.00018 0.00016 1.91245 A16 1.90428 -0.00014 -0.00120 0.00008 -0.00112 1.90316 A17 1.89890 0.00022 0.00117 0.00034 0.00151 1.90041 A18 1.84562 -0.00003 -0.00001 -0.00034 -0.00033 1.84529 A19 1.94562 0.00002 -0.00002 0.00041 0.00040 1.94601 A20 1.94123 -0.00001 -0.00004 -0.00037 -0.00041 1.94082 A21 1.93979 -0.00003 0.00006 -0.00019 -0.00013 1.93966 A22 1.87824 0.00003 -0.00000 0.00051 0.00051 1.87875 A23 1.87883 0.00002 -0.00003 0.00032 0.00029 1.87912 A24 1.87698 -0.00003 0.00003 -0.00067 -0.00065 1.87633 A25 1.94494 -0.00001 0.00001 -0.00023 -0.00021 1.94473 A26 1.93473 -0.00006 0.00002 -0.00040 -0.00039 1.93434 A27 1.94264 0.00001 0.00000 -0.00013 -0.00013 1.94251 A28 1.87967 0.00002 0.00002 -0.00012 -0.00011 1.87956 A29 1.88112 0.00000 -0.00002 0.00013 0.00011 1.88123 A30 1.87785 0.00005 -0.00003 0.00080 0.00077 1.87862 D1 -3.08441 0.00006 0.00022 -0.00135 -0.00114 -3.08554 D2 1.01128 0.00002 -0.00051 -0.00135 -0.00187 1.00941 D3 -1.02757 -0.00006 -0.00059 -0.00208 -0.00267 -1.03023 D4 -0.98399 0.00006 0.00021 -0.00146 -0.00125 -0.98524 D5 3.11170 0.00002 -0.00051 -0.00146 -0.00198 3.10972 D6 1.07285 -0.00006 -0.00060 -0.00219 -0.00278 1.07007 D7 1.10681 0.00003 0.00025 -0.00215 -0.00190 1.10490 D8 -1.08069 -0.00001 -0.00048 -0.00215 -0.00263 -1.08333 D9 -3.11953 -0.00009 -0.00057 -0.00288 -0.00344 -3.12297 D10 2.02459 -0.00036 0.00000 0.00000 -0.00000 2.02459 D11 -0.11182 -0.00016 0.00153 0.00008 0.00161 -0.11021 D12 -2.12974 -0.00015 0.00152 0.00038 0.00191 -2.12783 D13 -2.08139 -0.00012 0.00144 0.00037 0.00181 -2.07959 D14 2.06539 0.00008 0.00296 0.00045 0.00341 2.06880 D15 0.04747 0.00009 0.00296 0.00076 0.00371 0.05118 D16 -0.02894 -0.00018 0.00139 -0.00031 0.00109 -0.02785 D17 -2.16534 0.00002 0.00292 -0.00023 0.00270 -2.16264 D18 2.09993 0.00004 0.00292 0.00008 0.00300 2.10292 D19 -0.99724 -0.00001 0.00021 -0.00547 -0.00526 -1.00251 D20 1.09603 -0.00004 0.00025 -0.00605 -0.00580 1.09022 D21 -3.09771 -0.00001 0.00022 -0.00540 -0.00518 -3.10288 D22 3.09871 -0.00003 -0.00037 -0.00562 -0.00600 3.09271 D23 -1.09120 -0.00006 -0.00033 -0.00620 -0.00654 -1.09774 D24 0.99825 -0.00003 -0.00036 -0.00555 -0.00591 0.99234 D25 1.04228 0.00002 -0.00033 -0.00432 -0.00465 1.03762 D26 3.13555 -0.00001 -0.00029 -0.00490 -0.00519 3.13035 D27 -1.05819 0.00002 -0.00032 -0.00425 -0.00456 -1.06275 D28 -3.13601 0.00004 0.00037 -0.00338 -0.00301 -3.13902 D29 -1.03969 0.00008 0.00033 -0.00271 -0.00238 -1.04207 D30 1.05110 0.00002 0.00038 -0.00393 -0.00356 1.04754 D31 -0.99477 -0.00005 -0.00049 -0.00350 -0.00399 -0.99876 D32 1.10154 -0.00001 -0.00053 -0.00283 -0.00335 1.09819 D33 -3.09085 -0.00007 -0.00048 -0.00406 -0.00453 -3.09538 D34 1.01091 -0.00004 -0.00049 -0.00368 -0.00417 1.00675 D35 3.10722 0.00000 -0.00052 -0.00300 -0.00354 3.10369 D36 -1.08517 -0.00006 -0.00047 -0.00423 -0.00471 -1.08988 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.011040 0.001800 NO RMS Displacement 0.002683 0.001200 NO Predicted change in Energy=-1.659877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303039 -0.817328 -0.193476 2 6 0 0.155613 -0.197717 1.131859 3 6 0 1.635606 -0.547409 1.449009 4 6 0 2.561670 0.670754 1.482824 5 1 0 3.592556 0.384154 1.705979 6 1 0 2.563404 1.193098 0.521862 7 1 0 2.243659 1.386795 2.245911 8 1 0 -1.326625 -0.521849 -0.439512 9 1 0 0.341476 -0.508358 -1.020933 10 1 0 -0.275360 -1.910350 -0.141583 11 1 0 2.011156 -1.261070 0.708990 12 1 0 1.692246 -1.062350 2.413142 13 6 0 -0.781914 -0.601835 2.275668 14 1 0 -1.814695 -0.308890 2.068004 15 1 0 -0.767515 -1.686004 2.426173 16 1 0 -0.484588 -0.132653 3.217462 17 1 0 0.087782 0.891392 1.024177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533230 0.000000 3 C 2.555183 1.553463 0.000000 4 C 3.637434 2.581961 1.530575 0.000000 5 H 4.497461 3.532813 2.182544 1.093008 0.000000 6 H 3.573517 2.846739 2.179398 1.093752 1.765129 7 H 4.158658 2.848109 2.178515 1.093686 1.765316 8 H 1.093421 2.184331 3.513115 4.498501 5.442639 9 H 1.093411 2.183016 2.788711 3.548008 4.336145 10 H 1.094603 2.177270 2.835380 4.165277 4.861996 11 H 2.523263 2.180041 1.094521 2.152632 2.490296 12 H 3.291756 2.179567 1.094497 2.150590 2.490709 13 C 2.524367 1.533156 2.555530 3.664374 4.520256 14 H 2.767292 2.184226 3.513492 4.522688 5.463492 15 H 2.798732 2.177708 2.833062 4.186608 4.880006 16 H 3.483711 2.182620 2.791894 3.596403 4.378901 17 H 2.134278 1.096520 2.155549 2.525699 3.606326 6 7 8 9 10 6 H 0.000000 7 H 1.764115 0.000000 8 H 4.358626 4.858122 0.000000 9 H 3.195643 4.228732 1.766578 0.000000 10 H 4.257949 4.787144 1.766877 1.766162 0.000000 11 H 2.522486 3.070402 3.606423 2.519334 2.524519 12 H 3.069675 2.516015 4.188479 3.731535 3.334245 13 C 4.181959 3.620722 2.770435 3.484010 2.794979 14 H 4.879988 4.401958 2.563435 3.772320 3.133130 15 H 4.796942 4.306014 3.143249 3.807789 2.624103 16 H 4.279501 3.270468 3.772792 4.334459 3.806201 17 H 2.544023 2.527027 2.477940 2.491212 3.056244 11 12 13 14 15 11 H 0.000000 12 H 1.745086 0.000000 13 C 3.269604 2.520405 0.000000 14 H 4.170216 3.603534 1.093425 0.000000 15 H 3.293979 2.537624 1.094660 1.766725 0.000000 16 H 3.714094 2.499975 1.093395 1.766777 1.766094 17 H 2.903757 2.884551 2.133619 2.479853 3.056158 16 17 16 H 0.000000 17 H 2.487323 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9213225 3.2195212 2.5379686 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9156383887 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.77D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000163 -0.000639 0.000121 Rot= 1.000000 0.000076 0.000003 -0.000019 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.829465919 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067928 0.000210675 -0.000083364 2 6 -0.000059427 -0.000259989 0.000019251 3 6 -0.000048108 0.000101039 0.000299679 4 6 0.000064328 -0.000042974 -0.000228385 5 1 -0.000016560 0.000000988 -0.000003519 6 1 -0.000012367 0.000007904 -0.000010708 7 1 -0.000007501 0.000010001 -0.000003101 8 1 0.000002975 -0.000004808 -0.000002098 9 1 0.000012432 -0.000000422 -0.000006680 10 1 -0.000000531 -0.000006419 -0.000011843 11 1 -0.000011764 -0.000000738 0.000001474 12 1 0.000004848 -0.000008050 0.000004770 13 6 0.000009990 -0.000000839 0.000030545 14 1 -0.000005734 0.000002009 -0.000002013 15 1 -0.000001520 -0.000001450 -0.000001797 16 1 -0.000002069 -0.000002802 -0.000006425 17 1 0.000003083 -0.000004125 0.000004214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299679 RMS 0.000075479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222761 RMS 0.000043585 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 30 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-06 DEPred=-1.66D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 1.0735D+00 6.7738D-02 Trust test= 1.04D+00 RLast= 2.26D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00265 0.00286 0.00333 0.01345 0.03732 Eigenvalues --- 0.04210 0.04464 0.04627 0.04963 0.05245 Eigenvalues --- 0.05418 0.05426 0.05473 0.05528 0.07872 Eigenvalues --- 0.11088 0.12106 0.12312 0.12483 0.13114 Eigenvalues --- 0.14819 0.15450 0.15578 0.16320 0.16421 Eigenvalues --- 0.17667 0.18389 0.21968 0.26612 0.27883 Eigenvalues --- 0.29372 0.30745 0.33966 0.34279 0.34433 Eigenvalues --- 0.34469 0.34694 0.34769 0.34848 0.35098 Eigenvalues --- 0.35154 0.35342 0.35475 0.355581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.62363150D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01484 -0.01484 Iteration 1 RMS(Cart)= 0.00016765 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89738 -0.00002 -0.00001 -0.00007 -0.00007 2.89731 R2 2.06627 -0.00000 0.00000 -0.00001 -0.00001 2.06626 R3 2.06625 0.00001 0.00001 0.00004 0.00004 2.06629 R4 2.06850 0.00001 0.00000 0.00001 0.00001 2.06851 R5 2.93562 -0.00003 0.00000 -0.00007 -0.00007 2.93555 R6 2.89725 0.00002 0.00001 0.00007 0.00007 2.89732 R7 2.07212 -0.00000 -0.00000 -0.00002 -0.00002 2.07210 R8 2.89237 -0.00001 0.00000 -0.00003 -0.00002 2.89234 R9 2.06834 -0.00000 -0.00001 -0.00001 -0.00002 2.06833 R10 2.06830 0.00001 0.00000 0.00003 0.00003 2.06833 R11 2.06549 -0.00002 0.00000 -0.00005 -0.00005 2.06544 R12 2.06689 0.00001 0.00000 0.00004 0.00004 2.06693 R13 2.06677 0.00001 0.00000 0.00002 0.00002 2.06678 R14 2.06627 0.00001 -0.00000 0.00002 0.00002 2.06630 R15 2.06861 0.00000 -0.00000 0.00000 -0.00000 2.06861 R16 2.06622 -0.00001 -0.00000 -0.00003 -0.00003 2.06618 A1 1.94479 0.00001 0.00000 0.00007 0.00007 1.94486 A2 1.94296 -0.00001 -0.00001 -0.00007 -0.00007 1.94288 A3 1.93370 0.00002 0.00001 0.00010 0.00011 1.93381 A4 1.88091 0.00000 -0.00000 -0.00001 -0.00001 1.88089 A5 1.87988 -0.00001 0.00000 -0.00002 -0.00002 1.87986 A6 1.87878 -0.00001 -0.00001 -0.00008 -0.00009 1.87869 A7 1.95034 -0.00003 -0.00000 -0.00003 -0.00003 1.95031 A8 1.93418 0.00011 0.00002 0.00006 0.00009 1.93427 A9 1.87339 -0.00007 -0.00000 0.00005 0.00004 1.87343 A10 1.95081 -0.00001 -0.00000 -0.00008 -0.00008 1.95073 A11 1.87818 0.00000 -0.00001 0.00001 -0.00001 1.87817 A12 1.87260 0.00000 0.00000 -0.00001 -0.00001 1.87259 A13 1.98426 -0.00004 -0.00000 -0.00018 -0.00018 1.98407 A14 1.91307 0.00001 0.00000 -0.00006 -0.00006 1.91302 A15 1.91245 0.00001 0.00000 0.00012 0.00012 1.91258 A16 1.90316 -0.00007 -0.00002 0.00009 0.00007 1.90323 A17 1.90041 0.00010 0.00002 0.00006 0.00009 1.90050 A18 1.84529 -0.00001 -0.00000 -0.00003 -0.00003 1.84526 A19 1.94601 0.00000 0.00001 0.00006 0.00007 1.94608 A20 1.94082 -0.00001 -0.00001 -0.00010 -0.00011 1.94072 A21 1.93966 0.00000 -0.00000 -0.00000 -0.00001 1.93965 A22 1.87875 0.00001 0.00001 0.00006 0.00007 1.87882 A23 1.87912 0.00000 0.00000 0.00007 0.00007 1.87920 A24 1.87633 -0.00000 -0.00001 -0.00009 -0.00010 1.87623 A25 1.94473 -0.00000 -0.00000 -0.00000 -0.00001 1.94472 A26 1.93434 -0.00000 -0.00001 -0.00001 -0.00002 1.93432 A27 1.94251 0.00000 -0.00000 -0.00001 -0.00002 1.94250 A28 1.87956 0.00000 -0.00000 -0.00002 -0.00002 1.87955 A29 1.88123 0.00000 0.00000 0.00001 0.00002 1.88125 A30 1.87862 0.00000 0.00001 0.00004 0.00005 1.87867 D1 -3.08554 0.00003 -0.00002 0.00003 0.00001 -3.08554 D2 1.00941 -0.00001 -0.00003 0.00010 0.00007 1.00948 D3 -1.03023 -0.00002 -0.00004 0.00005 0.00001 -1.03023 D4 -0.98524 0.00004 -0.00002 0.00001 -0.00001 -0.98524 D5 3.10972 -0.00001 -0.00003 0.00009 0.00006 3.10977 D6 1.07007 -0.00002 -0.00004 0.00003 -0.00001 1.07007 D7 1.10490 0.00003 -0.00003 -0.00006 -0.00009 1.10481 D8 -1.08333 -0.00001 -0.00004 0.00001 -0.00003 -1.08336 D9 -3.12297 -0.00003 -0.00005 -0.00004 -0.00009 -3.12306 D10 2.02459 -0.00022 -0.00000 0.00000 -0.00000 2.02458 D11 -0.11021 -0.00011 0.00002 0.00005 0.00008 -0.11013 D12 -2.12783 -0.00011 0.00003 0.00005 0.00008 -2.12775 D13 -2.07959 -0.00011 0.00003 0.00000 0.00003 -2.07956 D14 2.06880 0.00000 0.00005 0.00006 0.00011 2.06891 D15 0.05118 0.00000 0.00006 0.00005 0.00011 0.05129 D16 -0.02785 -0.00012 0.00002 -0.00005 -0.00003 -0.02788 D17 -2.16264 -0.00000 0.00004 0.00001 0.00005 -2.16260 D18 2.10292 -0.00000 0.00004 0.00000 0.00005 2.10297 D19 -1.00251 0.00002 -0.00008 -0.00005 -0.00013 -1.00264 D20 1.09022 0.00002 -0.00009 -0.00009 -0.00017 1.09005 D21 -3.10288 0.00002 -0.00008 -0.00006 -0.00014 -3.10302 D22 3.09271 -0.00001 -0.00009 -0.00001 -0.00009 3.09262 D23 -1.09774 -0.00001 -0.00010 -0.00004 -0.00013 -1.09788 D24 0.99234 -0.00001 -0.00009 -0.00001 -0.00010 0.99224 D25 1.03762 -0.00001 -0.00007 0.00003 -0.00004 1.03759 D26 3.13035 -0.00001 -0.00008 0.00000 -0.00008 3.13028 D27 -1.06275 -0.00001 -0.00007 0.00003 -0.00004 -1.06279 D28 -3.13902 0.00005 -0.00004 0.00017 0.00013 -3.13889 D29 -1.04207 0.00005 -0.00004 0.00023 0.00019 -1.04188 D30 1.04754 0.00004 -0.00005 0.00004 -0.00001 1.04753 D31 -0.99876 -0.00003 -0.00006 0.00004 -0.00002 -0.99878 D32 1.09819 -0.00002 -0.00005 0.00009 0.00004 1.09823 D33 -3.09538 -0.00003 -0.00007 -0.00009 -0.00016 -3.09554 D34 1.00675 -0.00002 -0.00006 0.00009 0.00003 1.00677 D35 3.10369 -0.00002 -0.00005 0.00014 0.00009 3.10378 D36 -1.08988 -0.00002 -0.00007 -0.00004 -0.00011 -1.08999 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.893669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5535 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5332 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0965 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0945 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4281 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3233 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.793 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7679 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.709 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6462 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7464 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.8206 -DE/DX = 0.0001 ! ! A9 A(1,2,17) 107.3373 -DE/DX = -0.0001 ! ! A10 A(3,2,13) 111.7734 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.6119 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.292 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6895 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.6111 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.5755 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.043 -DE/DX = -0.0001 ! ! A17 A(4,3,12) 108.8855 -DE/DX = 0.0001 ! ! A18 A(11,3,12) 105.7271 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4984 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.201 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1344 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6444 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6658 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.506 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4247 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8296 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2978 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6911 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7865 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6372 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.7887 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) 57.835 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -59.0281 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -56.4499 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 178.1737 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 61.3107 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 63.3064 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -62.07 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -178.933 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 116.0002 -DE/DX = -0.0002 ! ! D11 D(1,2,3,11) -6.3145 -DE/DX = -0.0001 ! ! D12 D(1,2,3,12) -121.9155 -DE/DX = -0.0001 ! ! D13 D(13,2,3,4) -119.1516 -DE/DX = -0.0001 ! ! D14 D(13,2,3,11) 118.5336 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 2.9326 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -1.5956 -DE/DX = -0.0001 ! ! D17 D(17,2,3,11) -123.9104 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 120.4886 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.4395 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 62.4652 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -177.7821 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 177.1994 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -62.896 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 56.8567 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 59.4514 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 179.3561 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -60.8912 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.8523 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -59.7063 -DE/DX = 0.0001 ! ! D30 D(2,3,4,7) 60.0197 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) -57.2245 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 62.9215 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) -177.3525 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 57.6823 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) 177.8283 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -62.4457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01000630 RMS(Int)= 0.00629828 Iteration 2 RMS(Cart)= 0.00006542 RMS(Int)= 0.00629816 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00629816 Iteration 1 RMS(Cart)= 0.00665873 RMS(Int)= 0.00420353 Iteration 2 RMS(Cart)= 0.00443534 RMS(Int)= 0.00464664 Iteration 3 RMS(Cart)= 0.00295609 RMS(Int)= 0.00534541 Iteration 4 RMS(Cart)= 0.00197100 RMS(Int)= 0.00593103 Iteration 5 RMS(Cart)= 0.00131454 RMS(Int)= 0.00636002 Iteration 6 RMS(Cart)= 0.00087689 RMS(Int)= 0.00665989 Iteration 7 RMS(Cart)= 0.00058502 RMS(Int)= 0.00686522 Iteration 8 RMS(Cart)= 0.00039033 RMS(Int)= 0.00700435 Iteration 9 RMS(Cart)= 0.00026045 RMS(Int)= 0.00709808 Iteration 10 RMS(Cart)= 0.00017379 RMS(Int)= 0.00716101 Iteration 11 RMS(Cart)= 0.00011597 RMS(Int)= 0.00720316 Iteration 12 RMS(Cart)= 0.00007739 RMS(Int)= 0.00723136 Iteration 13 RMS(Cart)= 0.00005164 RMS(Int)= 0.00725021 Iteration 14 RMS(Cart)= 0.00003446 RMS(Int)= 0.00726281 Iteration 15 RMS(Cart)= 0.00002300 RMS(Int)= 0.00727122 Iteration 16 RMS(Cart)= 0.00001535 RMS(Int)= 0.00727683 Iteration 17 RMS(Cart)= 0.00001024 RMS(Int)= 0.00728058 Iteration 18 RMS(Cart)= 0.00000683 RMS(Int)= 0.00728308 Iteration 19 RMS(Cart)= 0.00000456 RMS(Int)= 0.00728475 Iteration 20 RMS(Cart)= 0.00000304 RMS(Int)= 0.00728587 Iteration 21 RMS(Cart)= 0.00000203 RMS(Int)= 0.00728661 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00728711 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00728744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325191 -0.835675 -0.187145 2 6 0 0.166159 -0.188089 1.112896 3 6 0 1.645918 -0.543774 1.424262 4 6 0 2.566393 0.676287 1.508060 5 1 0 3.594883 0.387104 1.738706 6 1 0 2.580689 1.226564 0.562842 7 1 0 2.233662 1.368586 2.286695 8 1 0 -1.352823 -0.540997 -0.416767 9 1 0 0.301764 -0.548798 -1.035873 10 1 0 -0.301057 -1.927383 -0.110901 11 1 0 2.015550 -1.256638 0.680515 12 1 0 1.704926 -1.061564 2.386745 13 6 0 -0.770290 -0.591348 2.257943 14 1 0 -1.803010 -0.297082 2.051783 15 1 0 -0.757026 -1.675576 2.408123 16 1 0 -0.471063 -0.122762 3.199413 17 1 0 0.101947 0.901525 1.008258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533264 0.000000 3 C 2.562637 1.553430 0.000000 4 C 3.677092 2.581555 1.530635 0.000000 5 H 4.535535 3.532511 2.182630 1.092985 0.000000 6 H 3.641353 2.851974 2.179435 1.093822 1.765202 7 H 4.186451 2.841761 2.178612 1.093737 1.765367 8 H 1.093429 2.184426 3.518784 4.532879 5.476060 9 H 1.093485 2.183049 2.803397 3.619526 4.406680 10 H 1.094634 2.177410 2.839333 4.197905 4.894512 11 H 2.531622 2.179219 1.094515 2.173582 2.513156 12 H 3.285927 2.180242 1.094515 2.129399 2.467900 13 C 2.497252 1.533196 2.556433 3.647284 4.503523 14 H 2.736207 2.184265 3.514220 4.509409 5.450081 15 H 2.761763 2.177728 2.832507 4.169711 4.862292 16 H 3.463856 2.182630 2.794642 3.567253 4.350350 17 H 2.151581 1.096509 2.155410 2.524684 3.605383 6 7 8 9 10 6 H 0.000000 7 H 1.764162 0.000000 8 H 4.422264 4.880377 0.000000 9 H 3.301711 4.295118 1.766638 0.000000 10 H 4.325017 4.799654 1.766870 1.766200 0.000000 11 H 2.549416 3.085318 3.614153 2.526675 2.538288 12 H 3.054360 2.489015 4.180969 3.734449 3.318411 13 C 4.172198 3.586906 2.737874 3.464150 2.759818 14 H 4.873937 4.373139 2.521092 3.745271 3.096926 15 H 4.792475 4.269177 3.101975 3.775152 2.572314 16 H 4.252691 3.220669 3.745554 4.326247 3.774088 17 H 2.539332 2.529180 2.495581 2.514326 3.068820 11 12 13 14 15 11 H 0.000000 12 H 1.745211 0.000000 13 C 3.269831 2.522774 0.000000 14 H 4.169235 3.605863 1.093437 0.000000 15 H 3.293526 2.537454 1.094659 1.766722 0.000000 16 H 3.716687 2.505336 1.093378 1.766783 1.766110 17 H 2.902923 2.885046 2.133350 2.480820 3.055963 16 17 16 H 0.000000 17 H 2.485692 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0274819 3.1926117 2.5351631 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9546314582 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.55D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004430 0.000632 -0.007716 Rot= 1.000000 0.000402 0.000221 0.000016 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.829118323 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002486703 0.002489402 -0.002344562 2 6 -0.002637432 -0.003436813 0.001744282 3 6 -0.001052944 0.000366943 0.003810449 4 6 0.000664746 -0.000195979 -0.003479775 5 1 -0.000040050 -0.000010438 0.000016421 6 1 0.000285849 0.000369207 0.000054959 7 1 -0.000271854 -0.000390553 -0.000041007 8 1 0.000174000 0.000035294 0.000117267 9 1 -0.000147107 -0.000238987 -0.000496424 10 1 0.000158745 0.000237629 0.000298053 11 1 0.001540687 0.001751145 -0.000357639 12 1 -0.001436156 -0.001906529 -0.000487948 13 6 0.000799133 0.001356867 0.002627948 14 1 0.000101783 0.000086720 -0.000005510 15 1 0.000127039 0.000125191 -0.000096249 16 1 -0.000269088 -0.000095001 0.000426916 17 1 -0.000484055 -0.000544100 -0.001787183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003810449 RMS 0.001357395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004080079 RMS 0.000929697 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 31 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00286 0.00333 0.01340 0.03755 Eigenvalues --- 0.04200 0.04399 0.04655 0.04960 0.05247 Eigenvalues --- 0.05417 0.05426 0.05475 0.05528 0.07869 Eigenvalues --- 0.11108 0.12102 0.12343 0.12479 0.13132 Eigenvalues --- 0.14805 0.15424 0.15561 0.16326 0.16419 Eigenvalues --- 0.17690 0.18352 0.21957 0.26601 0.27890 Eigenvalues --- 0.29376 0.30727 0.33970 0.34279 0.34434 Eigenvalues --- 0.34469 0.34694 0.34769 0.34849 0.35100 Eigenvalues --- 0.35153 0.35340 0.35477 0.355541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.98486054D-04 EMin= 2.65524792D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02628656 RMS(Int)= 0.00042074 Iteration 2 RMS(Cart)= 0.00045668 RMS(Int)= 0.00009736 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009736 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89745 0.00013 0.00000 -0.00092 -0.00092 2.89653 R2 2.06628 -0.00018 0.00000 -0.00009 -0.00009 2.06619 R3 2.06639 0.00024 0.00000 0.00002 0.00002 2.06641 R4 2.06856 -0.00021 0.00000 0.00017 0.00017 2.06872 R5 2.93556 -0.00039 0.00000 -0.00009 -0.00009 2.93547 R6 2.89732 0.00135 0.00000 0.00023 0.00023 2.89755 R7 2.07210 -0.00034 0.00000 0.00001 0.00001 2.07212 R8 2.89248 0.00001 0.00000 -0.00060 -0.00060 2.89189 R9 2.06833 -0.00038 0.00000 -0.00011 -0.00011 2.06823 R10 2.06833 0.00040 0.00000 0.00030 0.00030 2.06863 R11 2.06544 -0.00003 0.00000 -0.00043 -0.00043 2.06501 R12 2.06702 0.00014 0.00000 0.00006 0.00006 2.06708 R13 2.06686 -0.00019 0.00000 0.00020 0.00020 2.06706 R14 2.06630 -0.00007 0.00000 0.00017 0.00017 2.06647 R15 2.06861 -0.00014 0.00000 -0.00004 -0.00004 2.06857 R16 2.06618 0.00025 0.00000 -0.00011 -0.00011 2.06607 A1 1.94487 -0.00021 0.00000 0.00025 0.00025 1.94512 A2 1.94288 0.00089 0.00000 -0.00123 -0.00123 1.94165 A3 1.93382 -0.00063 0.00000 0.00164 0.00164 1.93546 A4 1.88090 -0.00024 0.00000 0.00032 0.00032 1.88121 A5 1.87982 0.00029 0.00000 -0.00047 -0.00047 1.87934 A6 1.87871 -0.00011 0.00000 -0.00055 -0.00054 1.87816 A7 1.95898 -0.00186 0.00000 -0.00746 -0.00773 1.95125 A8 1.90331 0.00408 0.00000 0.03330 0.03338 1.93669 A9 1.89655 -0.00160 0.00000 -0.02459 -0.02467 1.87188 A10 1.95185 -0.00141 0.00000 -0.00135 -0.00143 1.95042 A11 1.87805 0.00130 0.00000 -0.00074 -0.00094 1.87710 A12 1.87221 -0.00055 0.00000 -0.00050 -0.00028 1.87193 A13 1.98375 -0.00006 0.00000 -0.00109 -0.00133 1.98242 A14 1.91200 0.00128 0.00000 0.00076 0.00047 1.91248 A15 1.91339 -0.00124 0.00000 0.00079 0.00056 1.91396 A16 1.93186 -0.00230 0.00000 -0.03019 -0.03017 1.90168 A17 1.87185 0.00236 0.00000 0.03119 0.03124 1.90308 A18 1.84546 -0.00004 0.00000 -0.00060 -0.00032 1.84514 A19 1.94608 -0.00003 0.00000 0.00041 0.00041 1.94649 A20 1.94073 0.00079 0.00000 -0.00177 -0.00177 1.93896 A21 1.93967 -0.00077 0.00000 0.00104 0.00104 1.94071 A22 1.87880 -0.00024 0.00000 0.00086 0.00086 1.87966 A23 1.87917 0.00026 0.00000 0.00014 0.00014 1.87931 A24 1.87625 -0.00001 0.00000 -0.00067 -0.00067 1.87559 A25 1.94472 -0.00018 0.00000 0.00016 0.00016 1.94488 A26 1.93432 -0.00030 0.00000 -0.00027 -0.00027 1.93405 A27 1.94250 0.00071 0.00000 -0.00001 -0.00001 1.94249 A28 1.87955 0.00017 0.00000 0.00018 0.00018 1.87973 A29 1.88125 -0.00023 0.00000 -0.00030 -0.00030 1.88095 A30 1.87867 -0.00018 0.00000 0.00025 0.00025 1.87892 D1 -3.09720 0.00003 0.00000 0.00656 0.00649 -3.09071 D2 1.01319 0.00015 0.00000 -0.01090 -0.01101 1.00218 D3 -1.02230 -0.00055 0.00000 -0.01499 -0.01482 -1.03713 D4 -0.99690 0.00020 0.00000 0.00629 0.00623 -0.99067 D5 3.11349 0.00032 0.00000 -0.01117 -0.01127 3.10222 D6 1.07800 -0.00038 0.00000 -0.01526 -0.01509 1.06291 D7 1.09319 0.00023 0.00000 0.00588 0.00582 1.09901 D8 -1.07961 0.00035 0.00000 -0.01158 -0.01168 -1.09129 D9 -3.11510 -0.00035 0.00000 -0.01567 -0.01550 -3.13060 D10 2.09439 -0.00310 0.00000 0.00000 0.00001 2.09440 D11 -0.07667 -0.00103 0.00000 0.03987 0.03991 -0.03676 D12 -2.09442 -0.00100 0.00000 0.03971 0.03971 -2.05472 D13 -2.04312 -0.00018 0.00000 0.03711 0.03704 -2.00608 D14 2.06901 0.00188 0.00000 0.07697 0.07694 2.14594 D15 0.05126 0.00191 0.00000 0.07682 0.07674 0.12799 D16 0.00865 -0.00086 0.00000 0.03528 0.03531 0.04396 D17 -2.16241 0.00121 0.00000 0.07514 0.07521 -2.08720 D18 2.10302 0.00124 0.00000 0.07499 0.07501 2.17803 D19 -1.00986 -0.00008 0.00000 0.00133 0.00134 -1.00852 D20 1.08283 -0.00018 0.00000 0.00147 0.00149 1.08432 D21 -3.11024 -0.00014 0.00000 0.00160 0.00162 -3.10862 D22 3.09635 0.00033 0.00000 -0.01236 -0.01244 3.08391 D23 -1.09415 0.00022 0.00000 -0.01221 -0.01229 -1.10644 D24 0.99597 0.00027 0.00000 -0.01208 -0.01217 0.98380 D25 1.04108 -0.00011 0.00000 -0.01039 -0.01032 1.03076 D26 3.13377 -0.00022 0.00000 -0.01024 -0.01017 3.12360 D27 -1.05930 -0.00018 0.00000 -0.01011 -0.01005 -1.06934 D28 3.13097 -0.00008 0.00000 0.00940 0.00939 3.14035 D29 -1.05522 0.00013 0.00000 0.00956 0.00955 -1.04568 D30 1.03423 0.00013 0.00000 0.00824 0.00822 1.04245 D31 -0.99191 -0.00022 0.00000 -0.01396 -0.01379 -1.00570 D32 1.10509 -0.00001 0.00000 -0.01379 -0.01363 1.09146 D33 -3.08864 -0.00000 0.00000 -0.01512 -0.01496 -3.10360 D34 1.01323 -0.00014 0.00000 -0.01281 -0.01296 1.00028 D35 3.11023 0.00007 0.00000 -0.01265 -0.01280 3.09743 D36 -1.08350 0.00008 0.00000 -0.01397 -0.01412 -1.09762 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.099053 0.001800 NO RMS Displacement 0.026302 0.001200 NO Predicted change in Energy=-3.616300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315896 -0.844093 -0.195476 2 6 0 0.159838 -0.201507 1.112255 3 6 0 1.641248 -0.551843 1.421579 4 6 0 2.553021 0.673456 1.517455 5 1 0 3.585060 0.389088 1.736880 6 1 0 2.555508 1.236661 0.579740 7 1 0 2.220572 1.352917 2.307582 8 1 0 -1.342346 -0.552507 -0.433938 9 1 0 0.318829 -0.549349 -1.035705 10 1 0 -0.288058 -1.936287 -0.126533 11 1 0 2.028281 -1.223472 0.648946 12 1 0 1.698757 -1.113981 2.359129 13 6 0 -0.766986 -0.574150 2.275528 14 1 0 -1.799112 -0.272656 2.076485 15 1 0 -0.762951 -1.655585 2.444983 16 1 0 -0.451716 -0.091763 3.204642 17 1 0 0.097382 0.885453 0.982004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532775 0.000000 3 C 2.555522 1.553381 0.000000 4 C 3.669847 2.580131 1.530320 0.000000 5 H 4.524621 3.531446 2.182469 1.092756 0.000000 6 H 3.629801 2.844492 2.177914 1.093854 1.765596 7 H 4.186386 2.844586 2.179158 1.093842 1.765359 8 H 1.093383 2.184140 3.513513 4.526014 5.466112 9 H 1.093496 2.181743 2.790527 3.606313 4.385904 10 H 1.094721 2.178225 2.834706 4.193469 4.886790 11 H 2.520346 2.179483 1.094459 2.151278 2.491488 12 H 3.264610 2.180729 1.094672 2.152466 2.490893 13 C 2.526304 1.533320 2.555253 3.626795 4.489797 14 H 2.772775 2.184557 3.513250 4.488731 5.435306 15 H 2.798286 2.177624 2.836508 4.156971 4.856676 16 H 3.485004 2.182688 2.787739 3.529958 4.322165 17 H 2.132742 1.096517 2.154662 2.522264 3.602792 6 7 8 9 10 6 H 0.000000 7 H 1.763841 0.000000 8 H 4.407031 4.882720 0.000000 9 H 3.286674 4.291015 1.766815 0.000000 10 H 4.318829 4.799688 1.766598 1.765928 0.000000 11 H 2.516944 3.070151 3.603326 2.492933 2.544582 12 H 3.070140 2.522009 4.167108 3.707817 3.286661 13 C 4.146528 3.555294 2.769966 3.484805 2.802621 14 H 4.845720 4.342092 2.566939 3.774647 3.147100 15 H 4.780835 4.239266 3.136984 3.809093 2.630021 16 H 4.206924 3.167482 3.774224 4.334012 3.811269 17 H 2.515461 2.546295 2.478999 2.485728 3.056081 11 12 13 14 15 11 H 0.000000 12 H 1.745079 0.000000 13 C 3.298621 2.525529 0.000000 14 H 4.194146 3.608713 1.093527 0.000000 15 H 3.347155 2.522046 1.094639 1.766894 0.000000 16 H 3.736674 2.526728 1.093318 1.766617 1.766207 17 H 2.878691 2.908369 2.133255 2.477054 3.055709 16 17 16 H 0.000000 17 H 2.489293 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9122432 3.2237108 2.5397227 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9346108627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.80D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000190 -0.007751 0.001110 Rot= 0.999999 0.001029 0.000480 0.000207 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829479229 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016077 -0.000223802 -0.000097662 2 6 -0.000028263 -0.000002569 0.000224486 3 6 -0.000050717 -0.000024268 -0.000232347 4 6 -0.000078869 0.000170463 0.000120894 5 1 0.000126515 -0.000000828 0.000050890 6 1 0.000071945 -0.000066994 0.000073115 7 1 0.000035054 -0.000049637 0.000009888 8 1 -0.000039180 0.000013685 0.000025809 9 1 -0.000068801 -0.000008666 0.000039274 10 1 0.000008532 0.000014983 0.000059068 11 1 0.000094420 0.000086256 -0.000046091 12 1 -0.000104193 -0.000019892 -0.000092639 13 6 -0.000046034 0.000068845 -0.000133243 14 1 0.000065588 0.000002820 0.000018825 15 1 0.000003434 0.000012863 0.000005561 16 1 0.000017538 0.000010433 0.000062641 17 1 0.000009106 0.000016308 -0.000088470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232347 RMS 0.000082647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303483 RMS 0.000075795 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 31 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.61D-04 DEPred=-3.62D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.0735D+00 5.6842D-01 Trust test= 9.98D-01 RLast= 1.89D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00286 0.00333 0.01360 0.03729 Eigenvalues --- 0.04210 0.04471 0.04628 0.04956 0.05251 Eigenvalues --- 0.05420 0.05424 0.05471 0.05527 0.07863 Eigenvalues --- 0.10971 0.12110 0.12334 0.12500 0.13117 Eigenvalues --- 0.14802 0.15449 0.15564 0.16324 0.16384 Eigenvalues --- 0.17624 0.18387 0.21991 0.26641 0.27998 Eigenvalues --- 0.29348 0.30747 0.33981 0.34277 0.34433 Eigenvalues --- 0.34469 0.34693 0.34772 0.34850 0.35097 Eigenvalues --- 0.35155 0.35338 0.35478 0.355581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.27217285D-06 EMin= 2.65379023D-03 Quartic linear search produced a step of 0.03629. Iteration 1 RMS(Cart)= 0.00201121 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89653 0.00010 -0.00003 0.00041 0.00038 2.89690 R2 2.06619 0.00003 -0.00000 0.00008 0.00008 2.06627 R3 2.06641 -0.00007 0.00000 -0.00028 -0.00028 2.06613 R4 2.06872 -0.00001 0.00001 0.00004 0.00005 2.06877 R5 2.93547 0.00004 -0.00000 -0.00007 -0.00008 2.93539 R6 2.89755 -0.00008 0.00001 -0.00058 -0.00057 2.89698 R7 2.07212 0.00003 0.00000 0.00021 0.00021 2.07233 R8 2.89189 0.00015 -0.00002 0.00053 0.00050 2.89239 R9 2.06823 0.00001 -0.00000 0.00013 0.00013 2.06836 R10 2.06863 -0.00007 0.00001 -0.00035 -0.00034 2.06829 R11 2.06501 0.00013 -0.00002 0.00036 0.00035 2.06536 R12 2.06708 -0.00010 0.00000 -0.00033 -0.00033 2.06676 R13 2.06706 -0.00003 0.00001 -0.00005 -0.00005 2.06701 R14 2.06647 -0.00006 0.00001 -0.00022 -0.00022 2.06625 R15 2.06857 -0.00001 -0.00000 0.00004 0.00004 2.06860 R16 2.06607 0.00006 -0.00000 0.00022 0.00022 2.06629 A1 1.94512 -0.00004 0.00001 -0.00046 -0.00046 1.94467 A2 1.94165 0.00006 -0.00004 0.00028 0.00024 1.94189 A3 1.93546 -0.00008 0.00006 -0.00039 -0.00033 1.93514 A4 1.88121 0.00000 0.00001 0.00028 0.00029 1.88151 A5 1.87934 0.00004 -0.00002 -0.00006 -0.00007 1.87927 A6 1.87816 0.00003 -0.00002 0.00038 0.00036 1.87852 A7 1.95125 0.00007 -0.00028 0.00074 0.00045 1.95169 A8 1.93669 -0.00011 0.00121 -0.00042 0.00079 1.93748 A9 1.87188 0.00005 -0.00090 -0.00048 -0.00137 1.87050 A10 1.95042 0.00000 -0.00005 0.00053 0.00048 1.95089 A11 1.87710 -0.00002 -0.00003 -0.00044 -0.00048 1.87662 A12 1.87193 0.00000 -0.00001 -0.00002 -0.00002 1.87191 A13 1.98242 0.00030 -0.00005 0.00139 0.00134 1.98376 A14 1.91248 -0.00001 0.00002 0.00001 0.00002 1.91250 A15 1.91396 -0.00018 0.00002 -0.00081 -0.00080 1.91315 A16 1.90168 -0.00008 -0.00109 -0.00092 -0.00202 1.89967 A17 1.90308 -0.00011 0.00113 0.00002 0.00116 1.90424 A18 1.84514 0.00006 -0.00001 0.00023 0.00022 1.84536 A19 1.94649 0.00003 0.00001 -0.00028 -0.00026 1.94623 A20 1.93896 0.00005 -0.00006 0.00027 0.00021 1.93917 A21 1.94071 -0.00002 0.00004 0.00019 0.00023 1.94093 A22 1.87966 -0.00005 0.00003 -0.00023 -0.00020 1.87946 A23 1.87931 -0.00003 0.00001 -0.00051 -0.00050 1.87881 A24 1.87559 0.00002 -0.00002 0.00055 0.00053 1.87612 A25 1.94488 -0.00001 0.00001 0.00001 0.00002 1.94490 A26 1.93405 0.00000 -0.00001 0.00020 0.00019 1.93423 A27 1.94249 0.00001 -0.00000 0.00008 0.00008 1.94256 A28 1.87973 0.00001 0.00001 0.00015 0.00016 1.87988 A29 1.88095 -0.00001 -0.00001 -0.00009 -0.00010 1.88085 A30 1.87892 -0.00001 0.00001 -0.00036 -0.00035 1.87857 D1 -3.09071 -0.00005 0.00024 -0.00199 -0.00176 -3.09247 D2 1.00218 -0.00002 -0.00040 -0.00293 -0.00334 0.99885 D3 -1.03713 0.00001 -0.00054 -0.00240 -0.00294 -1.04007 D4 -0.99067 -0.00004 0.00023 -0.00176 -0.00153 -0.99220 D5 3.10222 -0.00001 -0.00041 -0.00270 -0.00311 3.09911 D6 1.06291 0.00002 -0.00055 -0.00217 -0.00271 1.06020 D7 1.09901 -0.00002 0.00021 -0.00135 -0.00114 1.09786 D8 -1.09129 0.00001 -0.00042 -0.00229 -0.00272 -1.09401 D9 -3.13060 0.00004 -0.00056 -0.00176 -0.00232 -3.13292 D10 2.09440 0.00023 0.00000 0.00000 -0.00000 2.09440 D11 -0.03676 0.00013 0.00145 0.00022 0.00167 -0.03510 D12 -2.05472 0.00016 0.00144 0.00040 0.00184 -2.05288 D13 -2.00608 0.00014 0.00134 0.00042 0.00176 -2.00432 D14 2.14594 0.00004 0.00279 0.00064 0.00343 2.14937 D15 0.12799 0.00007 0.00278 0.00082 0.00360 0.13159 D16 0.04396 0.00014 0.00128 0.00043 0.00171 0.04567 D17 -2.08720 0.00003 0.00273 0.00065 0.00338 -2.08383 D18 2.17803 0.00007 0.00272 0.00083 0.00355 2.18158 D19 -1.00852 -0.00001 0.00005 -0.00186 -0.00181 -1.01033 D20 1.08432 0.00000 0.00005 -0.00153 -0.00148 1.08284 D21 -3.10862 -0.00001 0.00006 -0.00181 -0.00175 -3.11037 D22 3.08391 -0.00002 -0.00045 -0.00292 -0.00337 3.08054 D23 -1.10644 -0.00001 -0.00045 -0.00259 -0.00303 -1.10947 D24 0.98380 -0.00002 -0.00044 -0.00286 -0.00330 0.98050 D25 1.03076 -0.00000 -0.00037 -0.00267 -0.00304 1.02772 D26 3.12360 0.00001 -0.00037 -0.00234 -0.00271 3.12089 D27 -1.06934 -0.00000 -0.00036 -0.00261 -0.00298 -1.07232 D28 3.14035 -0.00010 0.00034 -0.00379 -0.00345 3.13690 D29 -1.04568 -0.00011 0.00035 -0.00409 -0.00374 -1.04942 D30 1.04245 -0.00006 0.00030 -0.00309 -0.00279 1.03966 D31 -1.00570 0.00004 -0.00050 -0.00350 -0.00399 -1.00969 D32 1.09146 0.00003 -0.00049 -0.00380 -0.00429 1.08717 D33 -3.10360 0.00007 -0.00054 -0.00279 -0.00333 -3.10693 D34 1.00028 0.00001 -0.00047 -0.00372 -0.00420 0.99608 D35 3.09743 0.00000 -0.00046 -0.00402 -0.00449 3.09295 D36 -1.09762 0.00005 -0.00051 -0.00301 -0.00353 -1.10116 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007416 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy=-1.571406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316372 -0.844824 -0.195841 2 6 0 0.159427 -0.202424 1.112191 3 6 0 1.641170 -0.551336 1.421328 4 6 0 2.553439 0.673862 1.518026 5 1 0 3.584811 0.388975 1.740804 6 1 0 2.559217 1.235612 0.579656 7 1 0 2.219692 1.354435 2.306612 8 1 0 -1.343819 -0.555069 -0.432428 9 1 0 0.316622 -0.548107 -1.036489 10 1 0 -0.286406 -1.937025 -0.127517 11 1 0 2.029425 -1.220969 0.647479 12 1 0 1.698227 -1.115238 2.357638 13 6 0 -0.767035 -0.573845 2.275745 14 1 0 -1.798596 -0.270128 2.077782 15 1 0 -0.764967 -1.655359 2.444861 16 1 0 -0.450083 -0.092656 3.205044 17 1 0 0.096679 0.884478 0.980665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532974 0.000000 3 C 2.556040 1.553340 0.000000 4 C 3.671453 2.581448 1.530587 0.000000 5 H 4.526818 3.532444 2.182657 1.092940 0.000000 6 H 3.632991 2.847900 2.178167 1.093680 1.765475 7 H 4.186960 2.845197 2.179537 1.093817 1.765163 8 H 1.093425 2.184023 3.513770 4.528042 5.468596 9 H 1.093349 2.181980 2.792007 3.608616 4.390050 10 H 1.094746 2.178184 2.834538 4.193956 4.887456 11 H 2.520999 2.179514 1.094528 2.150076 2.491285 12 H 3.263738 2.179971 1.094494 2.153420 2.490450 13 C 2.526907 1.533017 2.555383 3.627183 4.489069 14 H 2.774279 2.184217 3.513118 4.488280 5.434063 15 H 2.798483 2.177506 2.838306 4.158860 4.857527 16 H 3.485635 2.182563 2.786640 3.529125 4.319298 17 H 2.131962 1.096628 2.154345 2.523646 3.604220 6 7 8 9 10 6 H 0.000000 7 H 1.764022 0.000000 8 H 4.411864 4.883355 0.000000 9 H 3.289804 4.291581 1.766918 0.000000 10 H 4.320104 4.799920 1.766605 1.766060 0.000000 11 H 2.513975 3.069467 3.603942 2.494432 2.544884 12 H 3.070672 2.524642 4.165609 3.708176 3.284829 13 C 4.149073 3.555243 2.768977 3.485092 2.804449 14 H 4.847904 4.340300 2.566938 3.774931 3.150970 15 H 4.784026 4.241010 3.134405 3.809939 2.631632 16 H 4.208663 3.166852 3.774095 4.334267 3.812408 17 H 2.519564 2.546798 2.478742 2.483865 3.055439 11 12 13 14 15 11 H 0.000000 12 H 1.745140 0.000000 13 C 3.300031 2.525337 0.000000 14 H 4.195665 3.608365 1.093413 0.000000 15 H 3.350806 2.523224 1.094658 1.766918 0.000000 16 H 3.736600 2.525669 1.093434 1.766551 1.766089 17 H 2.877399 2.908587 2.133059 2.475651 3.055663 16 17 16 H 0.000000 17 H 2.490301 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9114911 3.2223677 2.5383867 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9161015648 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.81D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000128 -0.000352 -0.000041 Rot= 1.000000 0.000039 0.000009 -0.000030 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.829480857 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111172 -0.000362917 0.000169509 2 6 0.000115344 0.000430162 -0.000095574 3 6 0.000072421 -0.000097366 -0.000509554 4 6 -0.000118436 0.000036276 0.000396884 5 1 0.000018152 -0.000006862 0.000001124 6 1 0.000011149 -0.000008854 0.000005739 7 1 0.000013328 -0.000009129 0.000000753 8 1 -0.000005479 0.000011204 -0.000001657 9 1 -0.000012581 0.000007325 0.000002608 10 1 0.000003598 0.000016211 0.000011324 11 1 -0.000003133 -0.000005575 0.000010481 12 1 0.000010650 -0.000018305 0.000015613 13 6 0.000000132 -0.000003006 0.000010785 14 1 0.000000463 -0.000003937 -0.000001255 15 1 -0.000003846 0.000007147 -0.000005362 16 1 0.000002275 0.000005426 -0.000009757 17 1 0.000007134 0.000002198 -0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509554 RMS 0.000127605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360763 RMS 0.000069600 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 31 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-06 DEPred=-1.57D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 1.0735D+00 5.4160D-02 Trust test= 1.04D+00 RLast= 1.81D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00268 0.00288 0.00334 0.01345 0.03728 Eigenvalues --- 0.04213 0.04468 0.04631 0.04924 0.05226 Eigenvalues --- 0.05388 0.05427 0.05469 0.05522 0.07870 Eigenvalues --- 0.11120 0.12136 0.12309 0.12504 0.13112 Eigenvalues --- 0.14811 0.15391 0.15562 0.16258 0.16408 Eigenvalues --- 0.17600 0.18369 0.21588 0.26631 0.27867 Eigenvalues --- 0.29416 0.30632 0.34067 0.34267 0.34433 Eigenvalues --- 0.34457 0.34691 0.34749 0.34830 0.35027 Eigenvalues --- 0.35121 0.35332 0.35364 0.356391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.35466957D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99421 0.00579 Iteration 1 RMS(Cart)= 0.00022299 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89690 0.00002 -0.00000 0.00008 0.00008 2.89698 R2 2.06627 0.00001 -0.00000 0.00002 0.00002 2.06630 R3 2.06613 -0.00001 0.00000 -0.00003 -0.00003 2.06610 R4 2.06877 -0.00002 -0.00000 -0.00004 -0.00004 2.06873 R5 2.93539 0.00001 0.00000 0.00000 0.00000 2.93539 R6 2.89698 -0.00001 0.00000 -0.00004 -0.00003 2.89695 R7 2.07233 0.00000 -0.00000 0.00002 0.00002 2.07235 R8 2.89239 -0.00001 -0.00000 -0.00004 -0.00005 2.89234 R9 2.06836 -0.00001 -0.00000 -0.00000 -0.00000 2.06836 R10 2.06829 0.00002 0.00000 0.00006 0.00006 2.06836 R11 2.06536 0.00002 -0.00000 0.00006 0.00006 2.06542 R12 2.06676 -0.00001 0.00000 -0.00003 -0.00003 2.06673 R13 2.06701 -0.00001 0.00000 -0.00003 -0.00003 2.06699 R14 2.06625 -0.00000 0.00000 -0.00001 -0.00001 2.06624 R15 2.06860 -0.00001 -0.00000 -0.00002 -0.00002 2.06858 R16 2.06629 -0.00001 -0.00000 -0.00001 -0.00001 2.06628 A1 1.94467 -0.00001 0.00000 -0.00008 -0.00007 1.94459 A2 1.94189 0.00001 -0.00000 0.00002 0.00002 1.94191 A3 1.93514 -0.00002 0.00000 -0.00008 -0.00007 1.93506 A4 1.88151 -0.00000 -0.00000 -0.00005 -0.00006 1.88145 A5 1.87927 0.00001 0.00000 0.00007 0.00007 1.87935 A6 1.87852 0.00001 -0.00000 0.00012 0.00012 1.87864 A7 1.95169 0.00005 -0.00000 0.00001 0.00001 1.95170 A8 1.93748 -0.00016 -0.00000 0.00005 0.00004 1.93752 A9 1.87050 0.00012 0.00001 -0.00005 -0.00004 1.87046 A10 1.95089 0.00001 -0.00000 0.00004 0.00004 1.95093 A11 1.87662 -0.00000 0.00000 -0.00007 -0.00007 1.87655 A12 1.87191 -0.00000 0.00000 0.00001 0.00001 1.87192 A13 1.98376 0.00003 -0.00001 0.00020 0.00019 1.98395 A14 1.91250 -0.00002 -0.00000 -0.00005 -0.00005 1.91245 A15 1.91315 0.00000 0.00000 0.00001 0.00002 1.91317 A16 1.89967 0.00014 0.00001 -0.00004 -0.00003 1.89964 A17 1.90424 -0.00016 -0.00001 -0.00002 -0.00002 1.90422 A18 1.84536 -0.00000 -0.00000 -0.00014 -0.00014 1.84523 A19 1.94623 -0.00001 0.00000 -0.00010 -0.00010 1.94613 A20 1.93917 0.00001 -0.00000 0.00006 0.00006 1.93922 A21 1.94093 0.00001 -0.00000 0.00009 0.00009 1.94102 A22 1.87946 -0.00000 0.00000 -0.00009 -0.00009 1.87937 A23 1.87881 -0.00000 0.00000 -0.00008 -0.00007 1.87873 A24 1.87612 0.00000 -0.00000 0.00012 0.00012 1.87623 A25 1.94490 0.00000 -0.00000 -0.00001 -0.00001 1.94489 A26 1.93423 0.00000 -0.00000 0.00002 0.00001 1.93425 A27 1.94256 -0.00001 -0.00000 -0.00006 -0.00007 1.94250 A28 1.87988 -0.00000 -0.00000 -0.00002 -0.00002 1.87986 A29 1.88085 0.00000 0.00000 0.00002 0.00002 1.88087 A30 1.87857 0.00001 0.00000 0.00006 0.00006 1.87863 D1 -3.09247 -0.00006 0.00001 -0.00025 -0.00024 -3.09270 D2 0.99885 0.00002 0.00002 -0.00035 -0.00033 0.99852 D3 -1.04007 0.00004 0.00002 -0.00035 -0.00034 -1.04040 D4 -0.99220 -0.00006 0.00001 -0.00035 -0.00034 -0.99254 D5 3.09911 0.00001 0.00002 -0.00045 -0.00043 3.09868 D6 1.06020 0.00003 0.00002 -0.00046 -0.00044 1.05976 D7 1.09786 -0.00006 0.00001 -0.00024 -0.00023 1.09763 D8 -1.09401 0.00002 0.00002 -0.00034 -0.00032 -1.09433 D9 -3.13292 0.00004 0.00001 -0.00034 -0.00033 -3.13325 D10 2.09440 0.00036 0.00000 0.00000 -0.00000 2.09440 D11 -0.03510 0.00017 -0.00001 -0.00005 -0.00006 -0.03516 D12 -2.05288 0.00018 -0.00001 0.00013 0.00012 -2.05276 D13 -2.00432 0.00019 -0.00001 0.00010 0.00009 -2.00422 D14 2.14937 -0.00000 -0.00002 0.00005 0.00003 2.14940 D15 0.13159 0.00001 -0.00002 0.00023 0.00021 0.13180 D16 0.04567 0.00019 -0.00001 0.00009 0.00008 0.04575 D17 -2.08383 -0.00000 -0.00002 0.00004 0.00002 -2.08381 D18 2.18158 0.00001 -0.00002 0.00022 0.00020 2.18178 D19 -1.01033 -0.00003 0.00001 0.00019 0.00020 -1.01013 D20 1.08284 -0.00004 0.00001 0.00017 0.00018 1.08302 D21 -3.11037 -0.00003 0.00001 0.00021 0.00022 -3.11015 D22 3.08054 0.00002 0.00002 0.00010 0.00012 3.08066 D23 -1.10947 0.00002 0.00002 0.00008 0.00010 -1.10937 D24 0.98050 0.00002 0.00002 0.00013 0.00014 0.98064 D25 1.02772 0.00002 0.00002 0.00016 0.00018 1.02790 D26 3.12089 0.00002 0.00002 0.00014 0.00016 3.12105 D27 -1.07232 0.00002 0.00002 0.00018 0.00020 -1.07212 D28 3.13690 -0.00007 0.00002 0.00028 0.00030 3.13720 D29 -1.04942 -0.00007 0.00002 0.00014 0.00016 -1.04926 D30 1.03966 -0.00006 0.00002 0.00039 0.00040 1.04007 D31 -1.00969 0.00004 0.00002 0.00033 0.00035 -1.00934 D32 1.08717 0.00003 0.00002 0.00019 0.00021 1.08738 D33 -3.10693 0.00005 0.00002 0.00044 0.00045 -3.10648 D34 0.99608 0.00003 0.00002 0.00014 0.00016 0.99624 D35 3.09295 0.00002 0.00003 -0.00001 0.00002 3.09297 D36 -1.10116 0.00003 0.00002 0.00024 0.00026 -1.10090 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-2.057498D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5533 -DE/DX = 0.0 ! ! R6 R(2,13) 1.533 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0945 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4213 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2622 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8751 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8024 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6743 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6314 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8238 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.0095 -DE/DX = -0.0002 ! ! A9 A(1,2,17) 107.172 -DE/DX = 0.0001 ! ! A10 A(3,2,13) 111.778 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.5225 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2526 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6609 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.578 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.6156 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.8429 -DE/DX = 0.0001 ! ! A17 A(4,3,12) 109.1051 -DE/DX = -0.0002 ! ! A18 A(11,3,12) 105.7316 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5107 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.106 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2073 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6852 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6477 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4936 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4346 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8234 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3008 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7093 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7645 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6342 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.1852 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) 57.2298 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -59.5913 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -56.849 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 177.566 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 60.7449 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 62.903 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -62.682 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -179.5031 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 120.0002 -DE/DX = 0.0004 ! ! D11 D(1,2,3,11) -2.0109 -DE/DX = 0.0002 ! ! D12 D(1,2,3,12) -117.6212 -DE/DX = 0.0002 ! ! D13 D(13,2,3,4) -114.8389 -DE/DX = 0.0002 ! ! D14 D(13,2,3,11) 123.15 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 7.5397 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 2.6167 -DE/DX = 0.0002 ! ! D17 D(17,2,3,11) -119.3944 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 124.9953 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.8877 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 62.0424 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -178.211 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 176.5017 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -63.5682 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 56.1783 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 58.884 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 178.8141 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -61.4394 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 179.7311 -DE/DX = -0.0001 ! ! D29 D(2,3,4,6) -60.1273 -DE/DX = -0.0001 ! ! D30 D(2,3,4,7) 59.5682 -DE/DX = -0.0001 ! ! D31 D(11,3,4,5) -57.8512 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 62.2903 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) -178.0141 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 57.0712 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) 177.2127 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -63.0917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00997198 RMS(Int)= 0.00629884 Iteration 2 RMS(Cart)= 0.00006596 RMS(Int)= 0.00629873 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00629873 Iteration 1 RMS(Cart)= 0.00663697 RMS(Int)= 0.00420452 Iteration 2 RMS(Cart)= 0.00442157 RMS(Int)= 0.00464766 Iteration 3 RMS(Cart)= 0.00294736 RMS(Int)= 0.00534662 Iteration 4 RMS(Cart)= 0.00196546 RMS(Int)= 0.00593251 Iteration 5 RMS(Cart)= 0.00131103 RMS(Int)= 0.00636176 Iteration 6 RMS(Cart)= 0.00087466 RMS(Int)= 0.00666186 Iteration 7 RMS(Cart)= 0.00058361 RMS(Int)= 0.00686737 Iteration 8 RMS(Cart)= 0.00038944 RMS(Int)= 0.00700665 Iteration 9 RMS(Cart)= 0.00025989 RMS(Int)= 0.00710049 Iteration 10 RMS(Cart)= 0.00017344 RMS(Int)= 0.00716350 Iteration 11 RMS(Cart)= 0.00011575 RMS(Int)= 0.00720571 Iteration 12 RMS(Cart)= 0.00007725 RMS(Int)= 0.00723396 Iteration 13 RMS(Cart)= 0.00005155 RMS(Int)= 0.00725284 Iteration 14 RMS(Cart)= 0.00003441 RMS(Int)= 0.00726545 Iteration 15 RMS(Cart)= 0.00002296 RMS(Int)= 0.00727388 Iteration 16 RMS(Cart)= 0.00001533 RMS(Int)= 0.00727951 Iteration 17 RMS(Cart)= 0.00001023 RMS(Int)= 0.00728326 Iteration 18 RMS(Cart)= 0.00000683 RMS(Int)= 0.00728577 Iteration 19 RMS(Cart)= 0.00000456 RMS(Int)= 0.00728744 Iteration 20 RMS(Cart)= 0.00000304 RMS(Int)= 0.00728856 Iteration 21 RMS(Cart)= 0.00000203 RMS(Int)= 0.00728931 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00728981 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00729014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338152 -0.862781 -0.189012 2 6 0 0.169777 -0.192555 1.092848 3 6 0 1.651539 -0.546321 1.396336 4 6 0 2.557703 0.678477 1.543262 5 1 0 3.586573 0.390366 1.773509 6 1 0 2.576021 1.267700 0.622019 7 1 0 2.209484 1.334388 2.346392 8 1 0 -1.369738 -0.574290 -0.408634 9 1 0 0.276423 -0.587843 -1.050522 10 1 0 -0.310511 -1.953245 -0.096283 11 1 0 2.034464 -1.215031 0.619041 12 1 0 1.710991 -1.112880 2.330931 13 6 0 -0.755361 -0.563555 2.257566 14 1 0 -1.787063 -0.259542 2.060826 15 1 0 -0.753446 -1.645040 2.426797 16 1 0 -0.437082 -0.082313 3.186377 17 1 0 0.109809 0.894848 0.964102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533088 0.000000 3 C 2.563659 1.553343 0.000000 4 C 3.709747 2.581426 1.530637 0.000000 5 H 4.563478 3.532364 2.182658 1.092976 0.000000 6 H 3.699882 2.853776 2.178281 1.093713 1.765463 7 H 4.212632 2.839601 2.179673 1.093844 1.765148 8 H 1.093449 2.184096 3.519491 4.561153 5.500666 9 H 1.093386 2.182123 2.807095 3.679064 4.459723 10 H 1.094749 2.178242 2.838483 4.223827 4.916899 11 H 2.531075 2.178764 1.094529 2.171021 2.513789 12 H 3.257552 2.180639 1.094527 2.132206 2.467443 13 C 2.499868 1.532999 2.556400 3.609607 4.471763 14 H 2.743175 2.184191 3.513940 4.474901 5.420414 15 H 2.761676 2.177492 2.837779 4.140420 4.837916 16 H 3.465857 2.182497 2.789603 3.499623 4.290620 17 H 2.149325 1.096639 2.154235 2.524763 3.605209 6 7 8 9 10 6 H 0.000000 7 H 1.764159 0.000000 8 H 4.474840 4.903474 0.000000 9 H 3.395377 4.355539 1.766933 0.000000 10 H 4.384349 4.808905 1.766647 1.766178 0.000000 11 H 2.541112 3.084463 3.613207 2.504299 2.560382 12 H 3.055457 2.497570 4.157666 3.710508 3.268646 13 C 4.138432 3.521418 2.736091 3.465344 2.769429 14 H 4.841398 4.312139 2.524175 3.747832 3.114797 15 H 4.777723 4.202667 3.092894 3.777571 2.580139 16 H 4.180581 3.117198 3.746464 4.326195 3.780511 17 H 2.517587 2.551971 2.496364 2.506959 3.068016 11 12 13 14 15 11 H 0.000000 12 H 1.745175 0.000000 13 C 3.300350 2.527851 0.000000 14 H 4.194732 3.610751 1.093407 0.000000 15 H 3.350423 2.523061 1.094648 1.766891 0.000000 16 H 3.739359 2.531417 1.093429 1.766557 1.766116 17 H 2.876623 2.909120 2.132723 2.476599 3.055441 16 17 16 H 0.000000 17 H 2.488461 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0230825 3.1956559 2.5351741 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9586308432 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.57D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004412 0.000928 -0.007839 Rot= 1.000000 0.000390 0.000222 0.000030 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.829255565 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002311536 0.001897142 -0.002050677 2 6 -0.002395196 -0.002663960 0.001664591 3 6 -0.001010772 -0.000074624 0.003036236 4 6 0.000491361 -0.000016550 -0.002845784 5 1 -0.000045142 -0.000017050 0.000009263 6 1 0.000290123 0.000376432 0.000072788 7 1 -0.000262272 -0.000394664 -0.000059412 8 1 0.000181630 0.000046119 0.000116329 9 1 -0.000154746 -0.000246813 -0.000493032 10 1 0.000162391 0.000248660 0.000299699 11 1 0.001508624 0.001782611 -0.000283148 12 1 -0.001409664 -0.001893385 -0.000578475 13 6 0.000857073 0.001394033 0.002583797 14 1 0.000101268 0.000086569 -0.000010297 15 1 0.000123304 0.000121515 -0.000108795 16 1 -0.000270009 -0.000082416 0.000425041 17 1 -0.000479509 -0.000563619 -0.001778126 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036236 RMS 0.001197860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003823475 RMS 0.000862596 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 32 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00288 0.00334 0.01340 0.03750 Eigenvalues --- 0.04204 0.04401 0.04660 0.04924 0.05228 Eigenvalues --- 0.05390 0.05424 0.05470 0.05523 0.07869 Eigenvalues --- 0.11138 0.12131 0.12334 0.12500 0.13129 Eigenvalues --- 0.14798 0.15382 0.15533 0.16264 0.16408 Eigenvalues --- 0.17630 0.18328 0.21583 0.26621 0.27870 Eigenvalues --- 0.29421 0.30616 0.34070 0.34266 0.34433 Eigenvalues --- 0.34457 0.34691 0.34750 0.34830 0.35027 Eigenvalues --- 0.35123 0.35332 0.35365 0.356351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.97139235D-04 EMin= 2.67666023D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02601443 RMS(Int)= 0.00041735 Iteration 2 RMS(Cart)= 0.00045309 RMS(Int)= 0.00009759 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009759 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000220 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89712 0.00010 0.00000 0.00005 0.00005 2.89717 R2 2.06632 -0.00018 0.00000 0.00016 0.00016 2.06648 R3 2.06620 0.00024 0.00000 -0.00039 -0.00039 2.06581 R4 2.06878 -0.00022 0.00000 -0.00022 -0.00022 2.06856 R5 2.93539 -0.00049 0.00000 -0.00037 -0.00037 2.93503 R6 2.89695 0.00134 0.00000 -0.00040 -0.00040 2.89655 R7 2.07235 -0.00032 0.00000 0.00032 0.00032 2.07267 R8 2.89248 -0.00003 0.00000 -0.00082 -0.00082 2.89166 R9 2.06836 -0.00036 0.00000 -0.00005 -0.00005 2.06831 R10 2.06836 0.00041 0.00000 0.00073 0.00073 2.06909 R11 2.06542 -0.00004 0.00000 0.00039 0.00039 2.06581 R12 2.06682 0.00015 0.00000 -0.00040 -0.00040 2.06642 R13 2.06706 -0.00020 0.00000 -0.00014 -0.00014 2.06692 R14 2.06624 -0.00007 0.00000 -0.00009 -0.00009 2.06615 R15 2.06858 -0.00014 0.00000 -0.00021 -0.00021 2.06838 R16 2.06628 0.00025 0.00000 -0.00005 -0.00005 2.06623 A1 1.94461 -0.00022 0.00000 -0.00071 -0.00071 1.94390 A2 1.94191 0.00089 0.00000 -0.00057 -0.00057 1.94134 A3 1.93507 -0.00064 0.00000 0.00041 0.00041 1.93548 A4 1.88145 -0.00024 0.00000 -0.00011 -0.00012 1.88134 A5 1.87930 0.00030 0.00000 0.00023 0.00023 1.87954 A6 1.87866 -0.00010 0.00000 0.00082 0.00082 1.87947 A7 1.96042 -0.00183 0.00000 -0.00742 -0.00771 1.95271 A8 1.90659 0.00382 0.00000 0.03318 0.03326 1.93985 A9 1.89358 -0.00139 0.00000 -0.02474 -0.02483 1.86875 A10 1.95208 -0.00137 0.00000 -0.00092 -0.00101 1.95108 A11 1.87646 0.00128 0.00000 -0.00147 -0.00167 1.87479 A12 1.87147 -0.00055 0.00000 -0.00009 0.00013 1.87160 A13 1.98368 -0.00011 0.00000 0.00138 0.00115 1.98483 A14 1.91147 0.00127 0.00000 0.00053 0.00030 1.91178 A15 1.91403 -0.00122 0.00000 -0.00009 -0.00036 1.91367 A16 1.92829 -0.00203 0.00000 -0.03059 -0.03054 1.89775 A17 1.87557 0.00213 0.00000 0.03057 0.03060 1.90617 A18 1.84538 -0.00004 0.00000 -0.00132 -0.00105 1.84432 A19 1.94613 -0.00005 0.00000 -0.00076 -0.00076 1.94537 A20 1.93923 0.00081 0.00000 -0.00057 -0.00057 1.93866 A21 1.94103 -0.00077 0.00000 0.00170 0.00170 1.94273 A22 1.87936 -0.00025 0.00000 -0.00027 -0.00027 1.87908 A23 1.87870 0.00026 0.00000 -0.00088 -0.00088 1.87783 A24 1.87625 -0.00001 0.00000 0.00076 0.00076 1.87702 A25 1.94489 -0.00018 0.00000 0.00010 0.00010 1.94499 A26 1.93425 -0.00031 0.00000 -0.00021 -0.00021 1.93404 A27 1.94250 0.00071 0.00000 -0.00036 -0.00036 1.94214 A28 1.87986 0.00017 0.00000 0.00007 0.00007 1.87993 A29 1.88087 -0.00023 0.00000 -0.00021 -0.00021 1.88066 A30 1.87863 -0.00017 0.00000 0.00064 0.00064 1.87927 D1 -3.10438 -0.00005 0.00000 0.00513 0.00506 -3.09932 D2 1.00227 0.00018 0.00000 -0.01301 -0.01312 0.98915 D3 -1.03251 -0.00048 0.00000 -0.01731 -0.01714 -1.04964 D4 -1.00421 0.00011 0.00000 0.00411 0.00405 -1.00017 D5 3.10244 0.00035 0.00000 -0.01403 -0.01413 3.08830 D6 1.06766 -0.00032 0.00000 -0.01832 -0.01815 1.04951 D7 1.08600 0.00014 0.00000 0.00503 0.00497 1.09096 D8 -1.09054 0.00038 0.00000 -0.01311 -0.01321 -1.10375 D9 -3.12532 -0.00029 0.00000 -0.01741 -0.01723 3.14063 D10 2.16420 -0.00252 0.00000 0.00000 0.00001 2.16421 D11 -0.00173 -0.00075 0.00000 0.03868 0.03871 0.03699 D12 -2.01943 -0.00073 0.00000 0.04001 0.04001 -1.97942 D13 -1.96774 0.00011 0.00000 0.03738 0.03731 -1.93043 D14 2.14952 0.00188 0.00000 0.07605 0.07601 2.22553 D15 0.13181 0.00189 0.00000 0.07739 0.07731 0.20912 D16 0.08229 -0.00054 0.00000 0.03584 0.03587 0.11816 D17 -2.08364 0.00123 0.00000 0.07452 0.07458 -2.00906 D18 2.18184 0.00124 0.00000 0.07586 0.07587 2.25771 D19 -1.01737 -0.00015 0.00000 0.00263 0.00265 -1.01473 D20 1.07578 -0.00026 0.00000 0.00264 0.00266 1.07843 D21 -3.11739 -0.00021 0.00000 0.00307 0.00309 -3.11431 D22 3.08442 0.00037 0.00000 -0.01150 -0.01159 3.07283 D23 -1.10562 0.00026 0.00000 -0.01149 -0.01157 -1.11719 D24 0.98440 0.00031 0.00000 -0.01105 -0.01114 0.97325 D25 1.03139 -0.00008 0.00000 -0.00914 -0.00907 1.02232 D26 3.12455 -0.00019 0.00000 -0.00913 -0.00906 3.11548 D27 -1.06862 -0.00014 0.00000 -0.00870 -0.00863 -1.07725 D28 3.12387 -0.00018 0.00000 0.01036 0.01037 3.13424 D29 -1.06261 0.00002 0.00000 0.00911 0.00913 -1.05348 D30 1.02676 0.00004 0.00000 0.01083 0.01084 1.03760 D31 -1.00252 -0.00017 0.00000 -0.01159 -0.01145 -1.01396 D32 1.09419 0.00004 0.00000 -0.01284 -0.01269 1.08150 D33 -3.09963 0.00005 0.00000 -0.01112 -0.01098 -3.11060 D34 1.00275 -0.00008 0.00000 -0.01202 -0.01218 0.99057 D35 3.09946 0.00013 0.00000 -0.01327 -0.01343 3.08604 D36 -1.09436 0.00014 0.00000 -0.01155 -0.01171 -1.10607 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.093740 0.001800 NO RMS Displacement 0.026022 0.001200 NO Predicted change in Energy=-3.610470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329569 -0.872162 -0.197560 2 6 0 0.162519 -0.205886 1.092546 3 6 0 1.646239 -0.552625 1.393578 4 6 0 2.545268 0.675319 1.553014 5 1 0 3.577715 0.389567 1.770826 6 1 0 2.553242 1.277993 0.640616 7 1 0 2.200698 1.316985 2.369018 8 1 0 -1.361103 -0.588643 -0.424205 9 1 0 0.290498 -0.587310 -1.051617 10 1 0 -0.295735 -1.962853 -0.111121 11 1 0 2.046028 -1.179024 0.590008 12 1 0 1.704932 -1.162485 2.301029 13 6 0 -0.752351 -0.546202 2.274340 14 1 0 -1.783460 -0.236545 2.083637 15 1 0 -0.758051 -1.624183 2.463909 16 1 0 -0.419084 -0.049901 3.189844 17 1 0 0.103645 0.878338 0.937694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533117 0.000000 3 C 2.556881 1.553149 0.000000 4 C 3.704578 2.581869 1.530203 0.000000 5 H 4.553391 3.532448 2.181889 1.093180 0.000000 6 H 3.692737 2.849859 2.177331 1.093503 1.765282 7 H 4.216863 2.846522 2.180447 1.093767 1.764685 8 H 1.093533 2.183681 3.514220 4.557053 5.492448 9 H 1.093177 2.181581 2.796108 3.669104 4.441427 10 H 1.094634 2.178473 2.832689 4.219075 4.907058 11 H 2.521485 2.178795 1.094501 2.148304 2.490156 12 H 3.235186 2.180493 1.094915 2.154812 2.489437 13 C 2.528890 1.532788 2.555195 3.589808 4.458549 14 H 2.778789 2.184041 3.512680 4.455440 5.406668 15 H 2.798670 2.177075 2.841559 4.126664 4.830571 16 H 3.486923 2.182030 2.782960 3.463025 4.263936 17 H 2.130898 1.096807 2.152924 2.526136 3.605852 6 7 8 9 10 6 H 0.000000 7 H 1.764421 0.000000 8 H 4.465454 4.911206 0.000000 9 H 3.385708 4.356139 1.766758 0.000000 10 H 4.380053 4.810468 1.766772 1.766443 0.000000 11 H 2.509335 3.069016 3.603571 2.475267 2.567065 12 H 3.071243 2.529462 4.142073 3.683977 3.234459 13 C 4.113841 3.492982 2.766681 3.485859 2.811729 14 H 4.814885 4.285838 2.567417 3.775467 3.163925 15 H 4.765678 4.172968 3.126855 3.812281 2.638032 16 H 4.134803 3.066821 3.773459 4.333856 3.817194 17 H 2.499702 2.576574 2.480381 2.477982 3.054813 11 12 13 14 15 11 H 0.000000 12 H 1.744767 0.000000 13 C 3.326916 2.533527 0.000000 14 H 4.217129 3.615730 1.093362 0.000000 15 H 3.401843 2.511171 1.094538 1.766808 0.000000 16 H 3.756441 2.557202 1.093402 1.766366 1.766421 17 H 2.850698 2.930488 2.132760 2.473320 3.055236 16 17 16 H 0.000000 17 H 2.491396 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9126885 3.2246163 2.5377102 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9215758800 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.81D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000399 -0.007741 0.000891 Rot= 0.999999 0.001062 0.000516 0.000205 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829614753 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303792 -0.000518865 0.000627692 2 6 0.000423021 0.001025111 -0.000378019 3 6 -0.000013988 -0.000564683 -0.000873675 4 6 0.000108636 -0.000014614 0.000890946 5 1 -0.000108091 0.000036137 0.000012388 6 1 -0.000052002 0.000045879 -0.000020806 7 1 -0.000071297 0.000069833 -0.000000916 8 1 0.000025543 -0.000073101 0.000030471 9 1 0.000065984 -0.000045264 -0.000006527 10 1 -0.000015901 -0.000093347 -0.000069596 11 1 0.000032337 0.000092435 -0.000105776 12 1 -0.000114508 0.000038034 -0.000138385 13 6 0.000052492 0.000081685 -0.000024319 14 1 -0.000003999 0.000034361 0.000009011 15 1 0.000010900 -0.000041807 0.000039594 16 1 -0.000016518 -0.000042271 0.000065210 17 1 -0.000018816 -0.000029524 -0.000057293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025111 RMS 0.000285325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800365 RMS 0.000162092 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 32 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-04 DEPred=-3.61D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.0735D+00 5.6836D-01 Trust test= 9.95D-01 RLast= 1.89D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00287 0.00334 0.01366 0.03725 Eigenvalues --- 0.04206 0.04479 0.04631 0.04927 0.05228 Eigenvalues --- 0.05385 0.05431 0.05471 0.05525 0.07871 Eigenvalues --- 0.11026 0.12135 0.12277 0.12510 0.13135 Eigenvalues --- 0.14827 0.15399 0.15567 0.16268 0.16363 Eigenvalues --- 0.17622 0.18373 0.21585 0.26587 0.27823 Eigenvalues --- 0.29402 0.30638 0.34074 0.34272 0.34433 Eigenvalues --- 0.34458 0.34691 0.34745 0.34830 0.35033 Eigenvalues --- 0.35121 0.35342 0.35357 0.356401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.87745522D-06 EMin= 2.67636381D-03 Quartic linear search produced a step of 0.03310. Iteration 1 RMS(Cart)= 0.00199403 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89717 -0.00010 0.00000 -0.00037 -0.00037 2.89680 R2 2.06648 -0.00005 0.00001 -0.00013 -0.00012 2.06636 R3 2.06581 0.00003 -0.00001 0.00010 0.00009 2.06589 R4 2.06856 0.00009 -0.00001 0.00026 0.00026 2.06881 R5 2.93503 -0.00019 -0.00001 -0.00050 -0.00052 2.93451 R6 2.89655 0.00004 -0.00001 0.00003 0.00002 2.89657 R7 2.07267 -0.00002 0.00001 -0.00005 -0.00004 2.07263 R8 2.89166 0.00013 -0.00003 0.00049 0.00046 2.89213 R9 2.06831 0.00004 -0.00000 0.00012 0.00012 2.06842 R10 2.06909 -0.00014 0.00002 -0.00044 -0.00041 2.06868 R11 2.06581 -0.00011 0.00001 -0.00036 -0.00035 2.06546 R12 2.06642 0.00004 -0.00001 0.00011 0.00010 2.06652 R13 2.06692 0.00006 -0.00000 0.00023 0.00022 2.06714 R14 2.06615 0.00001 -0.00000 0.00007 0.00007 2.06623 R15 2.06838 0.00005 -0.00001 0.00016 0.00015 2.06853 R16 2.06623 0.00003 -0.00000 0.00004 0.00004 2.06627 A1 1.94390 0.00002 -0.00002 0.00031 0.00029 1.94419 A2 1.94134 -0.00003 -0.00002 -0.00032 -0.00034 1.94100 A3 1.93548 0.00010 0.00001 0.00069 0.00071 1.93619 A4 1.88134 0.00003 -0.00000 0.00049 0.00048 1.88182 A5 1.87954 -0.00007 0.00001 -0.00050 -0.00049 1.87904 A6 1.87947 -0.00006 0.00003 -0.00072 -0.00069 1.87878 A7 1.95271 0.00010 -0.00026 0.00039 0.00013 1.95284 A8 1.93985 -0.00030 0.00110 -0.00021 0.00090 1.94075 A9 1.86875 0.00025 -0.00082 -0.00012 -0.00094 1.86781 A10 1.95108 -0.00004 -0.00003 -0.00006 -0.00010 1.95098 A11 1.87479 0.00003 -0.00006 0.00004 -0.00003 1.87476 A12 1.87160 -0.00001 0.00000 -0.00006 -0.00005 1.87156 A13 1.98483 -0.00010 0.00004 -0.00059 -0.00056 1.98426 A14 1.91178 0.00005 0.00001 -0.00025 -0.00025 1.91153 A15 1.91367 -0.00004 -0.00001 -0.00008 -0.00010 1.91357 A16 1.89775 0.00032 -0.00101 -0.00026 -0.00127 1.89648 A17 1.90617 -0.00022 0.00101 0.00055 0.00156 1.90773 A18 1.84432 0.00002 -0.00003 0.00073 0.00070 1.84503 A19 1.94537 0.00004 -0.00003 0.00043 0.00040 1.94577 A20 1.93866 -0.00002 -0.00002 -0.00046 -0.00048 1.93818 A21 1.94273 -0.00003 0.00006 -0.00016 -0.00010 1.94263 A22 1.87908 0.00003 -0.00001 0.00060 0.00059 1.87967 A23 1.87783 0.00001 -0.00003 0.00028 0.00025 1.87808 A24 1.87702 -0.00002 0.00003 -0.00068 -0.00065 1.87636 A25 1.94499 -0.00002 0.00000 0.00003 0.00003 1.94502 A26 1.93404 0.00001 -0.00001 0.00012 0.00012 1.93416 A27 1.94214 0.00008 -0.00001 0.00037 0.00036 1.94249 A28 1.87993 0.00001 0.00000 0.00008 0.00008 1.88000 A29 1.88066 -0.00003 -0.00001 -0.00015 -0.00016 1.88051 A30 1.87927 -0.00006 0.00002 -0.00048 -0.00046 1.87881 D1 -3.09932 -0.00017 0.00017 -0.00059 -0.00042 -3.09974 D2 0.98915 0.00005 -0.00043 -0.00065 -0.00108 0.98807 D3 -1.04964 0.00007 -0.00057 -0.00040 -0.00096 -1.05060 D4 -1.00017 -0.00013 0.00013 0.00002 0.00016 -1.00001 D5 3.08830 0.00009 -0.00047 -0.00004 -0.00051 3.08780 D6 1.04951 0.00011 -0.00060 0.00021 -0.00038 1.04913 D7 1.09096 -0.00016 0.00016 -0.00063 -0.00046 1.09050 D8 -1.10375 0.00006 -0.00044 -0.00069 -0.00113 -1.10488 D9 3.14063 0.00008 -0.00057 -0.00044 -0.00100 3.13963 D10 2.16421 0.00080 0.00000 0.00000 -0.00000 2.16421 D11 0.03699 0.00043 0.00128 0.00093 0.00221 0.03920 D12 -1.97942 0.00041 0.00132 0.00024 0.00156 -1.97786 D13 -1.93043 0.00044 0.00123 -0.00002 0.00121 -1.92922 D14 2.22553 0.00007 0.00252 0.00091 0.00343 2.22896 D15 0.20912 0.00005 0.00256 0.00022 0.00277 0.21189 D16 0.11816 0.00042 0.00119 -0.00010 0.00109 0.11925 D17 -2.00906 0.00006 0.00247 0.00083 0.00330 -2.00576 D18 2.25771 0.00003 0.00251 0.00014 0.00265 2.26036 D19 -1.01473 -0.00010 0.00009 -0.00248 -0.00239 -1.01712 D20 1.07843 -0.00009 0.00009 -0.00228 -0.00219 1.07624 D21 -3.11431 -0.00011 0.00010 -0.00256 -0.00246 -3.11677 D22 3.07283 0.00004 -0.00038 -0.00279 -0.00318 3.06965 D23 -1.11719 0.00005 -0.00038 -0.00259 -0.00298 -1.12017 D24 0.97325 0.00003 -0.00037 -0.00287 -0.00325 0.97001 D25 1.02232 0.00003 -0.00030 -0.00277 -0.00307 1.01926 D26 3.11548 0.00004 -0.00030 -0.00257 -0.00287 3.11262 D27 -1.07725 0.00003 -0.00029 -0.00285 -0.00313 -1.08039 D28 3.13424 -0.00019 0.00034 -0.00397 -0.00363 3.13061 D29 -1.05348 -0.00015 0.00030 -0.00324 -0.00293 -1.05641 D30 1.03760 -0.00021 0.00036 -0.00451 -0.00415 1.03345 D31 -1.01396 0.00003 -0.00038 -0.00489 -0.00526 -1.01922 D32 1.08150 0.00007 -0.00042 -0.00415 -0.00456 1.07694 D33 -3.11060 0.00001 -0.00036 -0.00542 -0.00578 -3.11638 D34 0.99057 0.00010 -0.00040 -0.00387 -0.00428 0.98629 D35 3.08604 0.00015 -0.00044 -0.00313 -0.00358 3.08246 D36 -1.10607 0.00008 -0.00039 -0.00440 -0.00480 -1.11086 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007056 0.001800 NO RMS Displacement 0.001994 0.001200 NO Predicted change in Energy=-1.297313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329398 -0.872284 -0.197527 2 6 0 0.162760 -0.206575 1.092611 3 6 0 1.646231 -0.553289 1.393490 4 6 0 2.544673 0.675353 1.553218 5 1 0 3.576480 0.390716 1.774560 6 1 0 2.554296 1.276343 0.639664 7 1 0 2.197166 1.318770 2.366750 8 1 0 -1.361020 -0.589189 -0.423993 9 1 0 0.290927 -0.587040 -1.051324 10 1 0 -0.295412 -1.963207 -0.112367 11 1 0 2.046503 -1.177563 0.588424 12 1 0 1.704693 -1.164650 2.299680 13 6 0 -0.751756 -0.545778 2.275012 14 1 0 -1.782298 -0.233228 2.085758 15 1 0 -0.759993 -1.623986 2.463667 16 1 0 -0.416481 -0.051542 3.190927 17 1 0 0.104062 0.877530 0.937005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532920 0.000000 3 C 2.556600 1.552876 0.000000 4 C 3.704130 2.581369 1.530448 0.000000 5 H 4.554139 3.532038 2.182251 1.092994 0.000000 6 H 3.692314 2.850202 2.177243 1.093555 1.765555 7 H 4.214233 2.844102 2.180681 1.093884 1.764790 8 H 1.093469 2.183664 3.513985 4.556629 5.492973 9 H 1.093224 2.181201 2.795551 3.668330 4.442576 10 H 1.094769 2.178910 2.832923 4.219272 4.908461 11 H 2.521075 2.178419 1.094563 2.147627 2.491435 12 H 3.234045 2.180019 1.094697 2.156011 2.489679 13 C 2.529514 1.532798 2.554893 3.588676 4.456579 14 H 2.780773 2.184102 3.512333 4.453291 5.403948 15 H 2.798646 2.177228 2.842813 4.127554 4.831034 16 H 3.487524 2.182312 2.781602 3.461056 4.259745 17 H 2.130000 1.096787 2.152651 2.525308 3.605021 6 7 8 9 10 6 H 0.000000 7 H 1.764134 0.000000 8 H 4.465566 4.908079 0.000000 9 H 3.384446 4.353055 1.767054 0.000000 10 H 4.379620 4.809401 1.766510 1.766145 0.000000 11 H 2.506419 3.068685 3.603107 2.473770 2.567665 12 H 3.071795 2.532667 4.141033 3.682608 3.233587 13 C 4.113936 3.490142 2.767258 3.486173 2.813705 14 H 4.814150 4.280629 2.569637 3.776867 3.167872 15 H 4.766908 4.173008 3.125799 3.812460 2.639481 16 H 4.134942 3.064013 3.774767 4.334038 3.818491 17 H 2.500222 2.572926 2.479929 2.476558 3.054595 11 12 13 14 15 11 H 0.000000 12 H 1.745107 0.000000 13 C 3.327759 2.533328 0.000000 14 H 4.218233 3.615580 1.093400 0.000000 15 H 3.404739 2.512481 1.094618 1.766954 0.000000 16 H 3.755960 2.555917 1.093425 1.766314 1.766207 17 H 2.849209 2.930769 2.132720 2.472199 3.055302 16 17 16 H 0.000000 17 H 2.492851 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9094447 3.2261603 2.5383571 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9298616451 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.82D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000019 -0.000314 0.000217 Rot= 1.000000 0.000017 -0.000015 -0.000002 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.829616186 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305079 -0.000768047 0.000564244 2 6 0.000366341 0.001146819 -0.000350335 3 6 0.000138288 -0.000403325 -0.001191699 4 6 -0.000154587 0.000024976 0.001024463 5 1 -0.000008675 0.000011920 -0.000000284 6 1 -0.000015468 -0.000001961 -0.000003328 7 1 -0.000014245 0.000004033 0.000000197 8 1 0.000003312 -0.000016623 0.000004687 9 1 0.000008444 -0.000009438 -0.000000066 10 1 -0.000005992 -0.000025795 -0.000006954 11 1 0.000003350 0.000006671 -0.000014983 12 1 -0.000019627 0.000026607 -0.000028027 13 6 -0.000014129 0.000003720 -0.000030904 14 1 0.000012699 0.000002606 0.000003734 15 1 0.000008306 -0.000006601 0.000008408 16 1 0.000003256 -0.000002783 0.000020449 17 1 -0.000006195 0.000007220 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191699 RMS 0.000321015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919133 RMS 0.000176477 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 32 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-06 DEPred=-1.30D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 1.0735D+00 5.3011D-02 Trust test= 1.10D+00 RLast= 1.77D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00268 0.00288 0.00332 0.01414 0.03724 Eigenvalues --- 0.04138 0.04446 0.04631 0.04905 0.05112 Eigenvalues --- 0.05347 0.05427 0.05469 0.05519 0.07851 Eigenvalues --- 0.10910 0.12112 0.12272 0.12511 0.13124 Eigenvalues --- 0.14854 0.15340 0.15564 0.15942 0.16392 Eigenvalues --- 0.17624 0.18374 0.21546 0.26455 0.27792 Eigenvalues --- 0.29366 0.30247 0.33857 0.34259 0.34398 Eigenvalues --- 0.34433 0.34675 0.34711 0.34802 0.34906 Eigenvalues --- 0.35110 0.35207 0.35358 0.355451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.28911754D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05582 -0.05582 Iteration 1 RMS(Cart)= 0.00024861 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89680 -0.00002 -0.00002 -0.00006 -0.00008 2.89672 R2 2.06636 -0.00001 -0.00001 -0.00002 -0.00003 2.06633 R3 2.06589 0.00000 0.00000 0.00001 0.00002 2.06591 R4 2.06881 0.00003 0.00001 0.00006 0.00008 2.06889 R5 2.93451 -0.00004 -0.00003 -0.00006 -0.00009 2.93442 R6 2.89657 -0.00000 0.00000 0.00001 0.00001 2.89658 R7 2.07263 0.00001 -0.00000 0.00001 0.00001 2.07264 R8 2.89213 0.00002 0.00003 0.00009 0.00011 2.89224 R9 2.06842 0.00001 0.00001 0.00001 0.00001 2.06844 R10 2.06868 -0.00004 -0.00002 -0.00010 -0.00013 2.06855 R11 2.06546 -0.00001 -0.00002 -0.00003 -0.00005 2.06541 R12 2.06652 0.00000 0.00001 0.00000 0.00001 2.06653 R13 2.06714 0.00001 0.00001 0.00002 0.00003 2.06717 R14 2.06623 -0.00001 0.00000 -0.00003 -0.00003 2.06620 R15 2.06853 0.00001 0.00001 0.00002 0.00003 2.06855 R16 2.06627 0.00002 0.00000 0.00004 0.00005 2.06632 A1 1.94419 0.00001 0.00002 0.00007 0.00008 1.94427 A2 1.94100 -0.00000 -0.00002 0.00003 0.00001 1.94102 A3 1.93619 0.00001 0.00004 0.00000 0.00004 1.93623 A4 1.88182 0.00000 0.00003 0.00007 0.00010 1.88192 A5 1.87904 -0.00001 -0.00003 -0.00010 -0.00013 1.87891 A6 1.87878 -0.00001 -0.00004 -0.00008 -0.00011 1.87867 A7 1.95284 0.00012 0.00001 0.00002 0.00003 1.95287 A8 1.94075 -0.00041 0.00005 -0.00008 -0.00002 1.94072 A9 1.86781 0.00031 -0.00005 0.00007 0.00002 1.86783 A10 1.95098 0.00001 -0.00001 -0.00009 -0.00010 1.95088 A11 1.87476 0.00001 -0.00000 0.00008 0.00008 1.87484 A12 1.87156 -0.00001 -0.00000 0.00001 0.00000 1.87156 A13 1.98426 -0.00004 -0.00003 -0.00024 -0.00027 1.98399 A14 1.91153 0.00000 -0.00001 0.00005 0.00003 1.91156 A15 1.91357 0.00001 -0.00001 -0.00005 -0.00006 1.91352 A16 1.89648 0.00038 -0.00007 0.00004 -0.00003 1.89645 A17 1.90773 -0.00035 0.00009 0.00007 0.00016 1.90789 A18 1.84503 -0.00000 0.00004 0.00016 0.00020 1.84523 A19 1.94577 0.00002 0.00002 0.00021 0.00023 1.94601 A20 1.93818 -0.00002 -0.00003 -0.00016 -0.00019 1.93799 A21 1.94263 -0.00001 -0.00001 -0.00014 -0.00014 1.94249 A22 1.87967 0.00000 0.00003 0.00008 0.00011 1.87979 A23 1.87808 0.00000 0.00001 0.00007 0.00008 1.87816 A24 1.87636 0.00001 -0.00004 -0.00006 -0.00009 1.87627 A25 1.94502 -0.00000 0.00000 0.00003 0.00004 1.94506 A26 1.93416 -0.00000 0.00001 -0.00004 -0.00003 1.93413 A27 1.94249 0.00001 0.00002 0.00005 0.00007 1.94256 A28 1.88000 0.00001 0.00000 0.00006 0.00006 1.88007 A29 1.88051 -0.00000 -0.00001 -0.00001 -0.00002 1.88049 A30 1.87881 -0.00001 -0.00003 -0.00010 -0.00012 1.87869 D1 -3.09974 -0.00016 -0.00002 -0.00011 -0.00013 -3.09987 D2 0.98807 0.00005 -0.00006 0.00006 -0.00000 0.98807 D3 -1.05060 0.00010 -0.00005 0.00005 -0.00000 -1.05061 D4 -1.00001 -0.00015 0.00001 0.00005 0.00006 -0.99995 D5 3.08780 0.00006 -0.00003 0.00022 0.00019 3.08799 D6 1.04913 0.00011 -0.00002 0.00021 0.00019 1.04931 D7 1.09050 -0.00016 -0.00003 -0.00002 -0.00004 1.09045 D8 -1.10488 0.00006 -0.00006 0.00014 0.00008 -1.10480 D9 3.13963 0.00010 -0.00006 0.00014 0.00008 3.13971 D10 2.16421 0.00092 -0.00000 0.00000 -0.00000 2.16421 D11 0.03920 0.00045 0.00012 0.00008 0.00020 0.03940 D12 -1.97786 0.00044 0.00009 -0.00011 -0.00003 -1.97789 D13 -1.92922 0.00048 0.00007 -0.00015 -0.00009 -1.92930 D14 2.22896 0.00001 0.00019 -0.00008 0.00011 2.22907 D15 0.21189 -0.00000 0.00015 -0.00027 -0.00011 0.21178 D16 0.11925 0.00048 0.00006 -0.00015 -0.00009 0.11916 D17 -2.00576 0.00001 0.00018 -0.00007 0.00011 -2.00565 D18 2.26036 -0.00000 0.00015 -0.00026 -0.00011 2.26025 D19 -1.01712 -0.00010 -0.00013 -0.00016 -0.00029 -1.01741 D20 1.07624 -0.00009 -0.00012 -0.00009 -0.00021 1.07603 D21 -3.11677 -0.00010 -0.00014 -0.00020 -0.00034 -3.11711 D22 3.06965 0.00005 -0.00018 -0.00006 -0.00024 3.06942 D23 -1.12017 0.00005 -0.00017 0.00001 -0.00015 -1.12033 D24 0.97001 0.00005 -0.00018 -0.00010 -0.00028 0.96972 D25 1.01926 0.00004 -0.00017 -0.00011 -0.00028 1.01897 D26 3.11262 0.00005 -0.00016 -0.00004 -0.00020 3.11242 D27 -1.08039 0.00004 -0.00017 -0.00016 -0.00033 -1.08072 D28 3.13061 -0.00018 -0.00020 -0.00000 -0.00021 3.13041 D29 -1.05641 -0.00017 -0.00016 0.00013 -0.00003 -1.05645 D30 1.03345 -0.00019 -0.00023 -0.00014 -0.00037 1.03308 D31 -1.01922 0.00008 -0.00029 -0.00007 -0.00037 -1.01959 D32 1.07694 0.00009 -0.00025 0.00006 -0.00019 1.07674 D33 -3.11638 0.00007 -0.00032 -0.00021 -0.00053 -3.11692 D34 0.98629 0.00010 -0.00024 0.00018 -0.00006 0.98623 D35 3.08246 0.00011 -0.00020 0.00031 0.00011 3.08256 D36 -1.11086 0.00009 -0.00027 0.00004 -0.00023 -1.11110 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-3.815318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5529 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5328 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0946 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3937 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2113 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9354 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8203 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6611 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6463 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8895 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 111.1966 -DE/DX = -0.0004 ! ! A9 A(1,2,17) 107.0177 -DE/DX = 0.0003 ! ! A10 A(3,2,13) 111.783 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.4159 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2325 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6899 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.5225 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.6395 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.6602 -DE/DX = 0.0004 ! ! A17 A(4,3,12) 109.305 -DE/DX = -0.0004 ! ! A18 A(11,3,12) 105.7123 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4847 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0496 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3046 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6974 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6058 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5076 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4417 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8191 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2967 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7163 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.745 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6481 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.6019 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) 56.6121 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -60.1952 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -57.2963 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 176.9177 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 60.1104 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 62.4809 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -63.305 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 179.8877 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 124.0002 -DE/DX = 0.0009 ! ! D11 D(1,2,3,11) 2.246 -DE/DX = 0.0004 ! ! D12 D(1,2,3,12) -113.3233 -DE/DX = 0.0004 ! ! D13 D(13,2,3,4) -110.536 -DE/DX = 0.0005 ! ! D14 D(13,2,3,11) 127.7097 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 12.1405 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 6.8327 -DE/DX = 0.0005 ! ! D17 D(17,2,3,11) -114.9216 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 129.5092 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.2769 -DE/DX = -0.0001 ! ! D20 D(1,2,13,15) 61.6638 -DE/DX = -0.0001 ! ! D21 D(1,2,13,16) -178.5776 -DE/DX = -0.0001 ! ! D22 D(3,2,13,14) 175.878 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -64.1812 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 55.5773 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 58.3991 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 178.3398 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -61.9016 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 179.3708 -DE/DX = -0.0002 ! ! D29 D(2,3,4,6) -60.5281 -DE/DX = -0.0002 ! ! D30 D(2,3,4,7) 59.2124 -DE/DX = -0.0002 ! ! D31 D(11,3,4,5) -58.3972 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 61.7039 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -178.5556 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 56.5105 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 176.6117 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -63.6478 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00993437 RMS(Int)= 0.00629940 Iteration 2 RMS(Cart)= 0.00006646 RMS(Int)= 0.00629928 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00629928 Iteration 1 RMS(Cart)= 0.00661323 RMS(Int)= 0.00420559 Iteration 2 RMS(Cart)= 0.00440659 RMS(Int)= 0.00464877 Iteration 3 RMS(Cart)= 0.00293790 RMS(Int)= 0.00534794 Iteration 4 RMS(Cart)= 0.00195947 RMS(Int)= 0.00593413 Iteration 5 RMS(Cart)= 0.00130724 RMS(Int)= 0.00636367 Iteration 6 RMS(Cart)= 0.00087227 RMS(Int)= 0.00666402 Iteration 7 RMS(Cart)= 0.00058210 RMS(Int)= 0.00686975 Iteration 8 RMS(Cart)= 0.00038849 RMS(Int)= 0.00700919 Iteration 9 RMS(Cart)= 0.00025929 RMS(Int)= 0.00710315 Iteration 10 RMS(Cart)= 0.00017307 RMS(Int)= 0.00716625 Iteration 11 RMS(Cart)= 0.00011552 RMS(Int)= 0.00720853 Iteration 12 RMS(Cart)= 0.00007711 RMS(Int)= 0.00723683 Iteration 13 RMS(Cart)= 0.00005147 RMS(Int)= 0.00725575 Iteration 14 RMS(Cart)= 0.00003435 RMS(Int)= 0.00726839 Iteration 15 RMS(Cart)= 0.00002293 RMS(Int)= 0.00727684 Iteration 16 RMS(Cart)= 0.00001531 RMS(Int)= 0.00728248 Iteration 17 RMS(Cart)= 0.00001022 RMS(Int)= 0.00728624 Iteration 18 RMS(Cart)= 0.00000682 RMS(Int)= 0.00728876 Iteration 19 RMS(Cart)= 0.00000455 RMS(Int)= 0.00729043 Iteration 20 RMS(Cart)= 0.00000304 RMS(Int)= 0.00729156 Iteration 21 RMS(Cart)= 0.00000203 RMS(Int)= 0.00729230 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00729280 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00729314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350563 -0.889551 -0.190036 2 6 0 0.173228 -0.196398 1.072945 3 6 0 1.656727 -0.547445 1.368372 4 6 0 2.548128 0.678951 1.578239 5 1 0 3.577354 0.391489 1.807675 6 1 0 2.569845 1.306395 0.682794 7 1 0 2.185188 1.297233 2.404501 8 1 0 -1.386093 -0.607666 -0.399524 9 1 0 0.251246 -0.626588 -1.064074 10 1 0 -0.318563 -1.978431 -0.080589 11 1 0 2.052169 -1.170509 0.559976 12 1 0 1.717417 -1.161073 2.272802 13 6 0 -0.739767 -0.535671 2.256508 14 1 0 -1.770521 -0.222994 2.068698 15 1 0 -0.747793 -1.613914 2.445045 16 1 0 -0.403249 -0.041667 3.172121 17 1 0 0.116680 0.888219 0.920104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532951 0.000000 3 C 2.564154 1.552830 0.000000 4 C 3.740241 2.581028 1.530583 0.000000 5 H 4.589166 3.531786 2.182519 1.092969 0.000000 6 H 3.756700 2.855586 2.177274 1.093608 1.765640 7 H 4.235998 2.837597 2.180750 1.093941 1.764851 8 H 1.093465 2.183756 3.519636 4.587485 5.523210 9 H 1.093282 2.181284 2.810415 3.736564 4.510700 10 H 1.094835 2.179023 2.837073 4.246328 4.935609 11 H 2.532702 2.177716 1.094572 2.168717 2.514514 12 H 3.227358 2.180544 1.094631 2.134991 2.467014 13 C 2.502456 1.532804 2.555800 3.570100 4.438312 14 H 2.749992 2.184123 3.513084 4.439007 5.389387 15 H 2.761548 2.177222 2.842236 4.107515 4.809864 16 H 3.467821 2.182386 2.784389 3.430798 4.230194 17 H 2.147369 1.096792 2.152631 2.527622 3.607047 6 7 8 9 10 6 H 0.000000 7 H 1.764176 0.000000 8 H 4.525979 4.923946 0.000000 9 H 3.487674 4.412735 1.767162 0.000000 10 H 4.440240 4.813981 1.766448 1.766183 0.000000 11 H 2.533402 3.083782 3.613735 2.485299 2.585233 12 H 3.056658 2.505877 4.132718 3.683758 3.217412 13 C 4.101623 3.454968 2.734488 3.466502 2.778667 14 H 4.806094 4.251058 2.527425 3.750291 3.131960 15 H 4.758199 4.132651 3.084078 3.779790 2.587652 16 H 4.105277 3.013619 3.747397 4.326181 3.786601 17 H 2.499841 2.578654 2.497482 2.499942 3.067329 11 12 13 14 15 11 H 0.000000 12 H 1.745257 0.000000 13 C 3.328085 2.535576 0.000000 14 H 4.217462 3.617646 1.093386 0.000000 15 H 3.404392 2.512368 1.094632 1.766994 0.000000 16 H 3.758545 2.561067 1.093450 1.766312 1.766157 17 H 2.848539 2.931169 2.132356 2.472972 3.055067 16 17 16 H 0.000000 17 H 2.491304 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0253183 3.2007845 2.5355625 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9863452578 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.54D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004489 0.001237 -0.007871 Rot= 1.000000 0.000368 0.000215 0.000056 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.829507106 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002152306 0.001377695 -0.001733266 2 6 -0.002150635 -0.001948879 0.001557774 3 6 -0.000980386 -0.000467500 0.002322007 4 6 0.000340413 0.000110978 -0.002238823 5 1 -0.000052547 -0.000016834 0.000000260 6 1 0.000284240 0.000377193 0.000088878 7 1 -0.000255114 -0.000395339 -0.000080101 8 1 0.000188270 0.000049143 0.000115362 9 1 -0.000157729 -0.000259694 -0.000491718 10 1 0.000162242 0.000245950 0.000297659 11 1 0.001478942 0.001809360 -0.000212975 12 1 -0.001392093 -0.001858988 -0.000679598 13 6 0.000899245 0.001428348 0.002515392 14 1 0.000110736 0.000086632 -0.000014395 15 1 0.000124305 0.000112889 -0.000115445 16 1 -0.000270344 -0.000073428 0.000432417 17 1 -0.000481852 -0.000577525 -0.001763427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515392 RMS 0.001063287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003575389 RMS 0.000808243 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 33 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00288 0.00332 0.01410 0.03744 Eigenvalues --- 0.04132 0.04382 0.04660 0.04907 0.05111 Eigenvalues --- 0.05349 0.05424 0.05469 0.05520 0.07848 Eigenvalues --- 0.10941 0.12109 0.12296 0.12505 0.13142 Eigenvalues --- 0.14839 0.15327 0.15538 0.15951 0.16392 Eigenvalues --- 0.17650 0.18334 0.21540 0.26445 0.27791 Eigenvalues --- 0.29371 0.30235 0.33859 0.34259 0.34397 Eigenvalues --- 0.34434 0.34675 0.34712 0.34802 0.34906 Eigenvalues --- 0.35112 0.35208 0.35357 0.355431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.73613751D-04 EMin= 2.68421983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02505710 RMS(Int)= 0.00038152 Iteration 2 RMS(Cart)= 0.00040861 RMS(Int)= 0.00008953 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008953 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89686 0.00005 0.00000 -0.00078 -0.00078 2.89608 R2 2.06635 -0.00019 0.00000 -0.00016 -0.00016 2.06619 R3 2.06600 0.00024 0.00000 -0.00019 -0.00019 2.06581 R4 2.06894 -0.00021 0.00000 0.00053 0.00053 2.06946 R5 2.93442 -0.00060 0.00000 -0.00150 -0.00150 2.93293 R6 2.89658 0.00132 0.00000 -0.00021 -0.00021 2.89637 R7 2.07264 -0.00030 0.00000 0.00037 0.00037 2.07301 R8 2.89238 -0.00006 0.00000 0.00016 0.00016 2.89254 R9 2.06844 -0.00034 0.00000 0.00007 0.00007 2.06851 R10 2.06855 0.00040 0.00000 -0.00042 -0.00042 2.06813 R11 2.06541 -0.00005 0.00000 -0.00016 -0.00016 2.06525 R12 2.06662 0.00015 0.00000 -0.00024 -0.00024 2.06638 R13 2.06725 -0.00020 0.00000 0.00009 0.00009 2.06733 R14 2.06620 -0.00008 0.00000 -0.00034 -0.00034 2.06586 R15 2.06855 -0.00013 0.00000 0.00003 0.00003 2.06859 R16 2.06632 0.00025 0.00000 0.00041 0.00041 2.06673 A1 1.94428 -0.00022 0.00000 0.00019 0.00019 1.94447 A2 1.94102 0.00090 0.00000 -0.00013 -0.00013 1.94089 A3 1.93624 -0.00064 0.00000 0.00051 0.00051 1.93674 A4 1.88192 -0.00024 0.00000 0.00073 0.00073 1.88265 A5 1.87887 0.00030 0.00000 -0.00101 -0.00101 1.87785 A6 1.87869 -0.00010 0.00000 -0.00032 -0.00032 1.87837 A7 1.96163 -0.00180 0.00000 -0.00763 -0.00786 1.95377 A8 1.90982 0.00358 0.00000 0.03179 0.03186 1.94168 A9 1.89096 -0.00120 0.00000 -0.02337 -0.02346 1.86750 A10 1.95207 -0.00133 0.00000 -0.00206 -0.00212 1.94995 A11 1.87478 0.00127 0.00000 -0.00042 -0.00060 1.87418 A12 1.87107 -0.00054 0.00000 0.00029 0.00049 1.87155 A13 1.98377 -0.00019 0.00000 -0.00168 -0.00189 1.98188 A14 1.91062 0.00127 0.00000 0.00113 0.00085 1.91147 A15 1.91441 -0.00119 0.00000 -0.00117 -0.00137 1.91304 A16 1.92513 -0.00178 0.00000 -0.02936 -0.02934 1.89579 A17 1.87925 0.00193 0.00000 0.03079 0.03085 1.91011 A18 1.84532 -0.00003 0.00000 0.00102 0.00128 1.84660 A19 1.94601 -0.00005 0.00000 0.00155 0.00155 1.94756 A20 1.93800 0.00081 0.00000 -0.00202 -0.00202 1.93598 A21 1.94250 -0.00076 0.00000 -0.00001 -0.00001 1.94249 A22 1.87977 -0.00025 0.00000 0.00069 0.00069 1.88046 A23 1.87813 0.00026 0.00000 0.00001 0.00001 1.87814 A24 1.87629 -0.00001 0.00000 -0.00020 -0.00020 1.87609 A25 1.94506 -0.00019 0.00000 0.00044 0.00044 1.94550 A26 1.93413 -0.00031 0.00000 -0.00069 -0.00069 1.93344 A27 1.94256 0.00072 0.00000 0.00054 0.00054 1.94310 A28 1.88007 0.00017 0.00000 0.00065 0.00065 1.88072 A29 1.88049 -0.00024 0.00000 -0.00043 -0.00043 1.88006 A30 1.87869 -0.00017 0.00000 -0.00053 -0.00053 1.87816 D1 -3.11156 -0.00014 0.00000 0.00531 0.00524 -3.10631 D2 0.99185 0.00021 0.00000 -0.01033 -0.01042 0.98143 D3 -1.04274 -0.00043 0.00000 -0.01497 -0.01482 -1.05755 D4 -1.01163 0.00003 0.00000 0.00627 0.00621 -1.00542 D5 3.09178 0.00038 0.00000 -0.00936 -0.00946 3.08232 D6 1.05719 -0.00026 0.00000 -0.01401 -0.01385 1.04334 D7 1.07880 0.00006 0.00000 0.00612 0.00606 1.08486 D8 -1.10098 0.00041 0.00000 -0.00951 -0.00961 -1.11058 D9 -3.13556 -0.00023 0.00000 -0.01416 -0.01400 3.13362 D10 2.23402 -0.00197 0.00000 0.00000 0.00001 2.23403 D11 0.07281 -0.00047 0.00000 0.03873 0.03877 0.11158 D12 -1.94456 -0.00048 0.00000 0.03753 0.03752 -1.90704 D13 -1.89278 0.00037 0.00000 0.03459 0.03453 -1.85825 D14 2.22920 0.00187 0.00000 0.07333 0.07329 2.30249 D15 0.21182 0.00186 0.00000 0.07213 0.07205 0.28387 D16 0.15571 -0.00025 0.00000 0.03353 0.03357 0.18928 D17 -2.00549 0.00124 0.00000 0.07227 0.07233 -1.93317 D18 2.26031 0.00124 0.00000 0.07107 0.07108 2.33140 D19 -1.02467 -0.00022 0.00000 0.00071 0.00071 -1.02396 D20 1.06877 -0.00034 0.00000 0.00136 0.00136 1.07013 D21 -3.12437 -0.00029 0.00000 0.00058 0.00059 -3.12378 D22 3.07319 0.00042 0.00000 -0.01146 -0.01153 3.06166 D23 -1.11655 0.00030 0.00000 -0.01081 -0.01088 -1.12743 D24 0.97350 0.00035 0.00000 -0.01158 -0.01166 0.96184 D25 1.02247 -0.00005 0.00000 -0.00999 -0.00992 1.01255 D26 3.11591 -0.00016 0.00000 -0.00933 -0.00927 3.10664 D27 -1.07723 -0.00011 0.00000 -0.01011 -0.01004 -1.08727 D28 3.11707 -0.00028 0.00000 0.00929 0.00927 3.12634 D29 -1.06980 -0.00008 0.00000 0.00984 0.00982 -1.05998 D30 1.01977 -0.00006 0.00000 0.00823 0.00821 1.02798 D31 -1.01282 -0.00012 0.00000 -0.01302 -0.01286 -1.02568 D32 1.08350 0.00008 0.00000 -0.01247 -0.01232 1.07119 D33 -3.11011 0.00009 0.00000 -0.01408 -0.01392 -3.12404 D34 0.99279 -0.00002 0.00000 -0.01005 -0.01019 0.98261 D35 3.08911 0.00018 0.00000 -0.00951 -0.00964 3.07947 D36 -1.10450 0.00020 0.00000 -0.01112 -0.01125 -1.11576 Item Value Threshold Converged? Maximum Force 0.002707 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.089105 0.001800 NO RMS Displacement 0.025074 0.001200 NO Predicted change in Energy=-3.477624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341685 -0.897481 -0.197798 2 6 0 0.167322 -0.208551 1.073014 3 6 0 1.651447 -0.555447 1.366032 4 6 0 2.534980 0.674758 1.587179 5 1 0 3.568241 0.393676 1.805724 6 1 0 2.544016 1.313664 0.699811 7 1 0 2.172370 1.279155 2.423854 8 1 0 -1.376427 -0.619269 -0.415500 9 1 0 0.267514 -0.628186 -1.064630 10 1 0 -0.306793 -1.987073 -0.093662 11 1 0 2.062491 -1.135968 0.534045 12 1 0 1.709915 -1.208225 2.242498 13 6 0 -0.735181 -0.518470 2.272424 14 1 0 -1.764774 -0.198525 2.091660 15 1 0 -0.750985 -1.593332 2.479018 16 1 0 -0.383329 -0.012960 3.176175 17 1 0 0.112311 0.872615 0.895713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532539 0.000000 3 C 2.556389 1.552038 0.000000 4 C 3.732731 2.578838 1.530667 0.000000 5 H 4.579160 3.530693 2.183635 1.092885 0.000000 6 H 3.744614 2.846945 2.175800 1.093482 1.765915 7 H 4.234534 2.838707 2.180852 1.093986 1.764826 8 H 1.093383 2.183466 3.513680 4.580866 5.514493 9 H 1.093179 2.180747 2.797978 3.724400 4.491985 10 H 1.095113 2.179233 2.831071 4.241019 4.928642 11 H 2.524388 2.177672 1.094606 2.147339 2.494846 12 H 3.203228 2.178677 1.094409 2.157731 2.492034 13 C 2.529918 1.532691 2.553214 3.547859 4.423715 14 H 2.784841 2.184201 3.510626 4.416447 5.373407 15 H 2.795904 2.176637 2.843874 4.091109 4.801795 16 H 3.488238 2.182833 2.776909 3.393287 4.202189 17 H 2.129581 1.096988 2.151627 2.527171 3.605683 6 7 8 9 10 6 H 0.000000 7 H 1.763983 0.000000 8 H 4.511100 4.925435 0.000000 9 H 3.473687 4.408622 1.767482 0.000000 10 H 4.433010 4.811692 1.765951 1.766120 0.000000 11 H 2.502007 3.068594 3.604826 2.456735 2.594591 12 H 3.071731 2.536497 4.115498 3.654321 3.182979 13 C 4.072218 3.421731 2.765193 3.486167 2.817565 14 H 4.773849 4.218412 2.571709 3.778488 3.178088 15 H 4.740594 4.098809 3.117404 3.811337 2.640269 16 H 4.057298 2.960938 3.775445 4.334343 3.820316 17 H 2.479131 2.596985 2.482204 2.473750 3.054885 11 12 13 14 15 11 H 0.000000 12 H 1.745950 0.000000 13 C 3.351153 2.540699 0.000000 14 H 4.237089 3.621562 1.093208 0.000000 15 H 3.450761 2.502055 1.094650 1.767286 0.000000 16 H 3.771477 2.584973 1.093667 1.766069 1.766005 17 H 2.822837 2.948909 2.132766 2.470036 3.055000 16 17 16 H 0.000000 17 H 2.496079 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9189632 3.2332199 2.5410448 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0007423713 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.75D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000106 -0.007076 0.001073 Rot= 0.999999 0.000961 0.000479 0.000305 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829860231 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343000 -0.001360490 0.000681000 2 6 0.000350312 0.001369955 -0.000377660 3 6 0.000215173 0.000040420 -0.001726955 4 6 -0.000439345 -0.000051046 0.001348050 5 1 -0.000005849 -0.000068741 0.000022987 6 1 0.000090308 0.000017802 0.000015044 7 1 0.000081090 0.000019057 -0.000000295 8 1 -0.000031038 0.000061486 -0.000006499 9 1 -0.000034550 0.000029434 0.000009545 10 1 0.000024328 0.000120060 -0.000009712 11 1 0.000028049 0.000072343 -0.000000881 12 1 0.000030401 -0.000249512 0.000059836 13 6 0.000161383 0.000059641 0.000235357 14 1 -0.000072421 0.000011390 -0.000020856 15 1 -0.000056731 0.000018438 -0.000021705 16 1 -0.000032474 -0.000021318 -0.000104185 17 1 0.000034364 -0.000068921 -0.000103071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726955 RMS 0.000439633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233204 RMS 0.000244559 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 33 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.53D-04 DEPred=-3.48D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.0735D+00 5.3921D-01 Trust test= 1.02D+00 RLast= 1.80D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00288 0.00332 0.01390 0.03724 Eigenvalues --- 0.04152 0.04437 0.04632 0.04904 0.05123 Eigenvalues --- 0.05339 0.05427 0.05464 0.05520 0.07842 Eigenvalues --- 0.10904 0.12114 0.12259 0.12514 0.13094 Eigenvalues --- 0.14917 0.15317 0.15601 0.15949 0.16370 Eigenvalues --- 0.17581 0.18376 0.21587 0.26450 0.27792 Eigenvalues --- 0.29363 0.30242 0.33829 0.34260 0.34401 Eigenvalues --- 0.34434 0.34677 0.34714 0.34802 0.34904 Eigenvalues --- 0.35111 0.35208 0.35377 0.355451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.16152330D-06 EMin= 2.68372901D-03 Quartic linear search produced a step of 0.05168. Iteration 1 RMS(Cart)= 0.00214132 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89608 0.00009 -0.00004 0.00033 0.00029 2.89637 R2 2.06619 0.00005 -0.00001 0.00018 0.00017 2.06637 R3 2.06581 -0.00002 -0.00001 -0.00012 -0.00013 2.06568 R4 2.06946 -0.00012 0.00003 -0.00033 -0.00030 2.06916 R5 2.93293 -0.00001 -0.00008 -0.00028 -0.00036 2.93257 R6 2.89637 0.00006 -0.00001 -0.00017 -0.00018 2.89618 R7 2.07301 -0.00005 0.00002 0.00001 0.00003 2.07304 R8 2.89254 -0.00002 0.00001 -0.00019 -0.00018 2.89236 R9 2.06851 -0.00003 0.00000 0.00009 0.00009 2.06860 R10 2.06813 0.00020 -0.00002 0.00056 0.00054 2.06867 R11 2.06525 0.00002 -0.00001 0.00013 0.00012 2.06538 R12 2.06638 -0.00000 -0.00001 -0.00007 -0.00008 2.06630 R13 2.06733 -0.00002 0.00000 -0.00004 -0.00004 2.06730 R14 2.06586 0.00008 -0.00002 0.00017 0.00015 2.06601 R15 2.06859 -0.00002 0.00000 -0.00003 -0.00003 2.06856 R16 2.06673 -0.00011 0.00002 -0.00032 -0.00030 2.06643 A1 1.94447 -0.00004 0.00001 -0.00039 -0.00038 1.94409 A2 1.94089 -0.00000 -0.00001 -0.00041 -0.00042 1.94047 A3 1.93674 0.00000 0.00003 0.00046 0.00049 1.93723 A4 1.88265 -0.00000 0.00004 -0.00028 -0.00024 1.88241 A5 1.87785 0.00004 -0.00005 0.00038 0.00033 1.87818 A6 1.87837 0.00001 -0.00002 0.00026 0.00025 1.87861 A7 1.95377 0.00011 -0.00041 0.00021 -0.00021 1.95356 A8 1.94168 -0.00048 0.00165 0.00004 0.00169 1.94337 A9 1.86750 0.00039 -0.00121 -0.00048 -0.00170 1.86580 A10 1.94995 0.00003 -0.00011 0.00066 0.00055 1.95050 A11 1.87418 0.00000 -0.00003 -0.00055 -0.00059 1.87359 A12 1.87155 -0.00003 0.00003 0.00003 0.00007 1.87162 A13 1.98188 0.00028 -0.00010 0.00186 0.00175 1.98363 A14 1.91147 -0.00008 0.00004 -0.00077 -0.00074 1.91073 A15 1.91304 -0.00007 -0.00007 0.00055 0.00046 1.91350 A16 1.89579 0.00040 -0.00152 -0.00063 -0.00214 1.89365 A17 1.91011 -0.00056 0.00159 -0.00022 0.00137 1.91148 A18 1.84660 0.00001 0.00007 -0.00100 -0.00092 1.84568 A19 1.94756 -0.00015 0.00008 -0.00155 -0.00147 1.94609 A20 1.93598 0.00012 -0.00010 0.00071 0.00061 1.93659 A21 1.94249 0.00011 -0.00000 0.00138 0.00138 1.94387 A22 1.88046 -0.00001 0.00004 -0.00037 -0.00033 1.88013 A23 1.87814 -0.00002 0.00000 -0.00059 -0.00059 1.87755 A24 1.87609 -0.00006 -0.00001 0.00039 0.00038 1.87647 A25 1.94550 -0.00002 0.00002 -0.00027 -0.00025 1.94525 A26 1.93344 0.00004 -0.00004 0.00048 0.00045 1.93388 A27 1.94310 -0.00003 0.00003 -0.00035 -0.00032 1.94278 A28 1.88072 -0.00003 0.00003 -0.00033 -0.00030 1.88042 A29 1.88006 0.00001 -0.00002 0.00006 0.00003 1.88010 A30 1.87816 0.00002 -0.00003 0.00043 0.00040 1.87856 D1 -3.10631 -0.00017 0.00027 -0.00095 -0.00068 -3.10700 D2 0.98143 0.00008 -0.00054 -0.00202 -0.00257 0.97886 D3 -1.05755 0.00014 -0.00077 -0.00180 -0.00256 -1.06011 D4 -1.00542 -0.00021 0.00032 -0.00185 -0.00153 -1.00695 D5 3.08232 0.00004 -0.00049 -0.00293 -0.00342 3.07890 D6 1.04334 0.00010 -0.00072 -0.00270 -0.00341 1.03993 D7 1.08486 -0.00019 0.00031 -0.00149 -0.00118 1.08369 D8 -1.11058 0.00005 -0.00050 -0.00256 -0.00306 -1.11364 D9 3.13362 0.00011 -0.00072 -0.00233 -0.00305 3.13057 D10 2.23403 0.00123 0.00000 0.00000 -0.00000 2.23402 D11 0.11158 0.00058 0.00200 0.00009 0.00210 0.11368 D12 -1.90704 0.00065 0.00194 0.00143 0.00337 -1.90367 D13 -1.85825 0.00071 0.00178 0.00074 0.00252 -1.85573 D14 2.30249 0.00005 0.00379 0.00083 0.00462 2.30711 D15 0.28387 0.00012 0.00372 0.00216 0.00588 0.28975 D16 0.18928 0.00069 0.00173 0.00081 0.00254 0.19182 D17 -1.93317 0.00004 0.00374 0.00090 0.00464 -1.92852 D18 2.33140 0.00011 0.00367 0.00224 0.00591 2.33731 D19 -1.02396 -0.00013 0.00004 -0.00058 -0.00054 -1.02450 D20 1.07013 -0.00015 0.00007 -0.00086 -0.00079 1.06934 D21 -3.12378 -0.00012 0.00003 -0.00023 -0.00020 -3.12398 D22 3.06166 0.00007 -0.00060 -0.00140 -0.00200 3.05966 D23 -1.12743 0.00005 -0.00056 -0.00168 -0.00225 -1.12968 D24 0.96184 0.00008 -0.00060 -0.00105 -0.00166 0.96019 D25 1.01255 0.00006 -0.00051 -0.00112 -0.00163 1.01092 D26 3.10664 0.00004 -0.00048 -0.00140 -0.00187 3.10477 D27 -1.08727 0.00008 -0.00052 -0.00077 -0.00128 -1.08855 D28 3.12634 -0.00024 0.00048 -0.00298 -0.00250 3.12384 D29 -1.05998 -0.00028 0.00051 -0.00401 -0.00350 -1.06348 D30 1.02798 -0.00020 0.00042 -0.00212 -0.00170 1.02628 D31 -1.02568 0.00013 -0.00066 -0.00318 -0.00383 -1.02951 D32 1.07119 0.00010 -0.00064 -0.00420 -0.00483 1.06636 D33 -3.12404 0.00018 -0.00072 -0.00231 -0.00303 -3.12706 D34 0.98261 0.00007 -0.00053 -0.00483 -0.00537 0.97724 D35 3.07947 0.00003 -0.00050 -0.00585 -0.00636 3.07311 D36 -1.11576 0.00011 -0.00058 -0.00397 -0.00456 -1.12031 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.007112 0.001800 NO RMS Displacement 0.002141 0.001200 NO Predicted change in Energy=-2.420649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341619 -0.898640 -0.198044 2 6 0 0.166441 -0.209583 1.073264 3 6 0 1.650906 -0.554596 1.365770 4 6 0 2.534876 0.675005 1.587872 5 1 0 3.567209 0.391717 1.808281 6 1 0 2.547160 1.313357 0.700198 7 1 0 2.172828 1.280605 2.423894 8 1 0 -1.377090 -0.622108 -0.414881 9 1 0 0.266452 -0.626513 -1.064700 10 1 0 -0.304206 -1.988133 -0.095456 11 1 0 2.062508 -1.132204 0.531972 12 1 0 1.710696 -1.210787 2.239952 13 6 0 -0.735513 -0.517848 2.273388 14 1 0 -1.764944 -0.197017 2.092789 15 1 0 -0.752626 -1.592482 2.480967 16 1 0 -0.382634 -0.011666 3.176171 17 1 0 0.110988 0.871274 0.894121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532694 0.000000 3 C 2.556176 1.551847 0.000000 4 C 3.733642 2.580078 1.530572 0.000000 5 H 4.579225 3.530868 2.182554 1.092951 0.000000 6 H 3.747641 2.850675 2.176123 1.093440 1.765720 7 H 4.236285 2.840854 2.181741 1.093967 1.764482 8 H 1.093475 2.183402 3.513408 4.582249 5.515105 9 H 1.093113 2.180532 2.798047 3.725028 4.492861 10 H 1.094952 2.179600 2.830666 4.241024 4.927043 11 H 2.523352 2.176993 1.094654 2.145707 2.493075 12 H 3.202071 2.179058 1.094694 2.158863 2.490180 13 C 2.531429 1.532594 2.553451 3.547996 4.422335 14 H 2.786762 2.183996 3.510620 4.416313 5.372096 15 H 2.797757 2.176860 2.845669 4.092284 4.801096 16 H 3.489088 2.182400 2.776258 3.392061 4.199416 17 H 2.128444 1.097005 2.151025 2.528843 3.607094 6 7 8 9 10 6 H 0.000000 7 H 1.764178 0.000000 8 H 4.515436 4.927563 0.000000 9 H 3.475570 4.409269 1.767347 0.000000 10 H 4.434319 4.813260 1.766108 1.766096 0.000000 11 H 2.498791 3.068091 3.603827 2.455789 2.593765 12 H 3.072754 2.540558 4.114500 3.653483 3.180916 13 C 4.074823 3.422796 2.765733 3.486914 2.821202 14 H 4.776482 4.218892 2.572847 3.778991 3.182808 15 H 4.743799 4.100752 3.117294 3.813577 2.644915 16 H 4.058303 2.960789 3.775876 4.334090 3.823103 17 H 2.483541 2.599796 2.481542 2.470732 3.054154 11 12 13 14 15 11 H 0.000000 12 H 1.745606 0.000000 13 C 3.352444 2.542680 0.000000 14 H 4.237938 3.623460 1.093288 0.000000 15 H 3.454767 2.504344 1.094632 1.767143 0.000000 16 H 3.771752 2.587746 1.093509 1.766028 1.766121 17 H 2.820197 2.950476 2.132745 2.469245 3.055160 16 17 16 H 0.000000 17 H 2.496196 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9152249 3.2329503 2.5398108 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.9837820592 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.76D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000371 -0.000595 0.000178 Rot= 1.000000 0.000082 0.000018 -0.000045 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.829862830 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494563 -0.001300852 0.000842440 2 6 0.000482364 0.001666640 -0.000574684 3 6 0.000320274 -0.000290043 -0.001882596 4 6 -0.000333054 -0.000094572 0.001569263 5 1 -0.000003127 -0.000009395 -0.000002101 6 1 0.000004682 0.000017644 0.000001405 7 1 0.000004030 0.000008535 -0.000002671 8 1 0.000006975 0.000013026 0.000000076 9 1 0.000004110 0.000012210 -0.000004648 10 1 0.000008568 0.000022862 0.000001270 11 1 -0.000015913 -0.000004130 0.000009566 12 1 0.000009977 -0.000026837 0.000016601 13 6 0.000039503 0.000004680 0.000050542 14 1 -0.000031168 0.000001928 -0.000003405 15 1 -0.000012324 0.000005146 -0.000008627 16 1 -0.000010225 -0.000005450 -0.000020308 17 1 0.000019890 -0.000021393 0.000007877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882596 RMS 0.000491303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001411515 RMS 0.000270725 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 33 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.60D-06 DEPred=-2.42D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.0735D+00 6.0315D-02 Trust test= 1.07D+00 RLast= 2.01D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00270 0.00289 0.00332 0.01375 0.03718 Eigenvalues --- 0.04102 0.04407 0.04642 0.04918 0.05090 Eigenvalues --- 0.05325 0.05431 0.05469 0.05518 0.07857 Eigenvalues --- 0.11004 0.12103 0.12292 0.12519 0.13078 Eigenvalues --- 0.14746 0.15095 0.15596 0.15889 0.16364 Eigenvalues --- 0.17623 0.18376 0.21421 0.26464 0.27790 Eigenvalues --- 0.29370 0.30113 0.33431 0.34261 0.34420 Eigenvalues --- 0.34434 0.34675 0.34724 0.34803 0.34861 Eigenvalues --- 0.35127 0.35165 0.35348 0.355371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.15239440D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03253 -0.03253 Iteration 1 RMS(Cart)= 0.00022138 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89637 0.00003 0.00001 0.00007 0.00008 2.89645 R2 2.06637 -0.00000 0.00001 -0.00001 -0.00001 2.06636 R3 2.06568 0.00001 -0.00000 0.00003 0.00002 2.06571 R4 2.06916 -0.00002 -0.00001 -0.00006 -0.00007 2.06909 R5 2.93257 0.00002 -0.00001 0.00007 0.00005 2.93262 R6 2.89618 0.00002 -0.00001 0.00005 0.00005 2.89623 R7 2.07304 -0.00002 0.00000 -0.00006 -0.00006 2.07298 R8 2.89236 -0.00002 -0.00001 -0.00013 -0.00013 2.89223 R9 2.06860 -0.00001 0.00000 -0.00002 -0.00002 2.06858 R10 2.06867 0.00003 0.00002 0.00009 0.00011 2.06878 R11 2.06538 -0.00000 0.00000 0.00001 0.00001 2.06539 R12 2.06630 0.00001 -0.00000 0.00003 0.00003 2.06633 R13 2.06730 0.00000 -0.00000 0.00000 0.00000 2.06730 R14 2.06601 0.00003 0.00000 0.00008 0.00009 2.06610 R15 2.06856 -0.00001 -0.00000 -0.00002 -0.00002 2.06854 R16 2.06643 -0.00002 -0.00001 -0.00006 -0.00007 2.06636 A1 1.94409 -0.00001 -0.00001 -0.00006 -0.00007 1.94403 A2 1.94047 -0.00001 -0.00001 -0.00010 -0.00011 1.94036 A3 1.93723 -0.00000 0.00002 -0.00000 0.00001 1.93725 A4 1.88241 0.00000 -0.00001 -0.00005 -0.00005 1.88235 A5 1.87818 0.00001 0.00001 0.00015 0.00016 1.87835 A6 1.87861 0.00001 0.00001 0.00005 0.00006 1.87868 A7 1.95356 0.00019 -0.00001 0.00008 0.00007 1.95363 A8 1.94337 -0.00063 0.00006 0.00003 0.00008 1.94345 A9 1.86580 0.00047 -0.00006 0.00005 -0.00001 1.86579 A10 1.95050 0.00003 0.00002 0.00007 0.00009 1.95059 A11 1.87359 -0.00001 -0.00002 -0.00022 -0.00024 1.87335 A12 1.87162 -0.00001 0.00000 -0.00002 -0.00001 1.87161 A13 1.98363 0.00005 0.00006 0.00022 0.00027 1.98391 A14 1.91073 -0.00004 -0.00002 -0.00014 -0.00016 1.91057 A15 1.91350 0.00001 0.00001 0.00000 0.00002 1.91352 A16 1.89365 0.00058 -0.00007 0.00007 0.00000 1.89365 A17 1.91148 -0.00060 0.00004 -0.00003 0.00001 1.91150 A18 1.84568 -0.00000 -0.00003 -0.00015 -0.00018 1.84550 A19 1.94609 -0.00002 -0.00005 -0.00011 -0.00016 1.94593 A20 1.93659 0.00002 0.00002 0.00014 0.00016 1.93675 A21 1.94387 0.00001 0.00004 0.00008 0.00012 1.94400 A22 1.88013 -0.00000 -0.00001 -0.00002 -0.00003 1.88010 A23 1.87755 0.00000 -0.00002 -0.00001 -0.00003 1.87752 A24 1.87647 -0.00002 0.00001 -0.00009 -0.00008 1.87639 A25 1.94525 0.00000 -0.00001 -0.00003 -0.00004 1.94521 A26 1.93388 0.00000 0.00001 0.00000 0.00002 1.93390 A27 1.94278 0.00000 -0.00001 0.00003 0.00002 1.94280 A28 1.88042 -0.00001 -0.00001 -0.00011 -0.00012 1.88030 A29 1.88010 -0.00000 0.00000 0.00000 0.00000 1.88010 A30 1.87856 0.00001 0.00001 0.00010 0.00012 1.87868 D1 -3.10700 -0.00022 -0.00002 0.00003 0.00001 -3.10699 D2 0.97886 0.00008 -0.00008 -0.00014 -0.00023 0.97863 D3 -1.06011 0.00016 -0.00008 -0.00017 -0.00025 -1.06036 D4 -1.00695 -0.00023 -0.00005 -0.00013 -0.00018 -1.00713 D5 3.07890 0.00007 -0.00011 -0.00030 -0.00041 3.07849 D6 1.03993 0.00015 -0.00011 -0.00033 -0.00044 1.03950 D7 1.08369 -0.00023 -0.00004 -0.00013 -0.00016 1.08352 D8 -1.11364 0.00007 -0.00010 -0.00030 -0.00040 -1.11404 D9 3.13057 0.00015 -0.00010 -0.00032 -0.00042 3.13015 D10 2.23402 0.00141 -0.00000 0.00000 -0.00000 2.23402 D11 0.11368 0.00066 0.00007 -0.00014 -0.00007 0.11361 D12 -1.90367 0.00068 0.00011 0.00012 0.00023 -1.90345 D13 -1.85573 0.00074 0.00008 0.00015 0.00023 -1.85550 D14 2.30711 -0.00000 0.00015 0.00001 0.00016 2.30727 D15 0.28975 0.00001 0.00019 0.00027 0.00046 0.29021 D16 0.19182 0.00074 0.00008 0.00004 0.00012 0.19194 D17 -1.92852 -0.00001 0.00015 -0.00011 0.00005 -1.92848 D18 2.33731 0.00001 0.00019 0.00015 0.00034 2.33765 D19 -1.02450 -0.00014 -0.00002 0.00002 0.00000 -1.02450 D20 1.06934 -0.00015 -0.00003 -0.00014 -0.00016 1.06918 D21 -3.12398 -0.00014 -0.00001 0.00002 0.00001 -3.12396 D22 3.05966 0.00007 -0.00007 -0.00016 -0.00022 3.05944 D23 -1.12968 0.00006 -0.00007 -0.00031 -0.00039 -1.13006 D24 0.96019 0.00007 -0.00005 -0.00016 -0.00021 0.95998 D25 1.01092 0.00008 -0.00005 0.00008 0.00003 1.01095 D26 3.10477 0.00007 -0.00006 -0.00007 -0.00013 3.10463 D27 -1.08855 0.00008 -0.00004 0.00008 0.00004 -1.08851 D28 3.12384 -0.00027 -0.00008 0.00033 0.00025 3.12408 D29 -1.06348 -0.00026 -0.00011 0.00033 0.00022 -1.06326 D30 1.02628 -0.00026 -0.00006 0.00036 0.00031 1.02659 D31 -1.02951 0.00013 -0.00012 0.00035 0.00022 -1.02929 D32 1.06636 0.00013 -0.00016 0.00035 0.00020 1.06656 D33 -3.12706 0.00014 -0.00010 0.00038 0.00029 -3.12678 D34 0.97724 0.00013 -0.00017 0.00020 0.00002 0.97726 D35 3.07311 0.00013 -0.00021 0.00020 -0.00001 3.07311 D36 -1.12031 0.00013 -0.00015 0.00023 0.00008 -1.12023 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-4.061556D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,10) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5518 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5326 -DE/DX = 0.0 ! ! R7 R(2,17) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0946 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3883 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1806 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9953 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8539 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6119 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6367 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9305 -DE/DX = 0.0002 ! ! A8 A(1,2,13) 111.3469 -DE/DX = -0.0006 ! ! A9 A(1,2,17) 106.9026 -DE/DX = 0.0005 ! ! A10 A(3,2,13) 111.7553 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.3488 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2359 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6539 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4768 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.6355 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.4979 -DE/DX = 0.0006 ! ! A17 A(4,3,12) 109.5198 -DE/DX = -0.0006 ! ! A18 A(11,3,12) 105.7495 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5028 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9583 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3758 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7234 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5757 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5138 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4545 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8033 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3131 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7401 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7216 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6335 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.0177 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) 56.0845 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -60.7399 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -57.694 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 176.4082 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 59.5838 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 62.0906 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -63.8071 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 179.3685 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 128.0002 -DE/DX = 0.0014 ! ! D11 D(1,2,3,11) 6.5134 -DE/DX = 0.0007 ! ! D12 D(1,2,3,12) -109.0725 -DE/DX = 0.0007 ! ! D13 D(13,2,3,4) -106.3258 -DE/DX = 0.0007 ! ! D14 D(13,2,3,11) 132.1875 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 16.6016 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 10.9905 -DE/DX = 0.0007 ! ! D17 D(17,2,3,11) -110.4963 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 133.9178 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.6997 -DE/DX = -0.0001 ! ! D20 D(1,2,13,15) 61.2689 -DE/DX = -0.0001 ! ! D21 D(1,2,13,16) -178.9906 -DE/DX = -0.0001 ! ! D22 D(3,2,13,14) 175.3056 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -64.7257 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 55.0147 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 57.9214 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.8901 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -62.3695 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 178.9826 -DE/DX = -0.0003 ! ! D29 D(2,3,4,6) -60.9329 -DE/DX = -0.0003 ! ! D30 D(2,3,4,7) 58.8016 -DE/DX = -0.0003 ! ! D31 D(11,3,4,5) -58.9865 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 61.098 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -179.1675 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 55.9918 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 176.0763 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -64.1892 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989561 RMS(Int)= 0.00629992 Iteration 2 RMS(Cart)= 0.00006693 RMS(Int)= 0.00629980 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00629980 Iteration 1 RMS(Cart)= 0.00658867 RMS(Int)= 0.00420657 Iteration 2 RMS(Cart)= 0.00439101 RMS(Int)= 0.00464977 Iteration 3 RMS(Cart)= 0.00292799 RMS(Int)= 0.00534914 Iteration 4 RMS(Cart)= 0.00195317 RMS(Int)= 0.00593559 Iteration 5 RMS(Cart)= 0.00130323 RMS(Int)= 0.00636540 Iteration 6 RMS(Cart)= 0.00086972 RMS(Int)= 0.00666599 Iteration 7 RMS(Cart)= 0.00058048 RMS(Int)= 0.00687190 Iteration 8 RMS(Cart)= 0.00038746 RMS(Int)= 0.00701149 Iteration 9 RMS(Cart)= 0.00025864 RMS(Int)= 0.00710557 Iteration 10 RMS(Cart)= 0.00017265 RMS(Int)= 0.00716875 Iteration 11 RMS(Cart)= 0.00011526 RMS(Int)= 0.00721109 Iteration 12 RMS(Cart)= 0.00007694 RMS(Int)= 0.00723943 Iteration 13 RMS(Cart)= 0.00005136 RMS(Int)= 0.00725839 Iteration 14 RMS(Cart)= 0.00003429 RMS(Int)= 0.00727105 Iteration 15 RMS(Cart)= 0.00002289 RMS(Int)= 0.00727951 Iteration 16 RMS(Cart)= 0.00001528 RMS(Int)= 0.00728517 Iteration 17 RMS(Cart)= 0.00001020 RMS(Int)= 0.00728894 Iteration 18 RMS(Cart)= 0.00000681 RMS(Int)= 0.00729146 Iteration 19 RMS(Cart)= 0.00000455 RMS(Int)= 0.00729314 Iteration 20 RMS(Cart)= 0.00000304 RMS(Int)= 0.00729427 Iteration 21 RMS(Cart)= 0.00000203 RMS(Int)= 0.00729502 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00729552 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00729585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362275 -0.915694 -0.190008 2 6 0 0.176622 -0.199272 1.053307 3 6 0 1.661463 -0.547259 1.340487 4 6 0 2.537837 0.677693 1.612754 5 1 0 3.567511 0.390732 1.840757 6 1 0 2.561967 1.342303 0.744735 7 1 0 2.161000 1.257235 2.460684 8 1 0 -1.401633 -0.640687 -0.389542 9 1 0 0.226659 -0.665381 -1.076311 10 1 0 -0.325526 -2.002653 -0.063290 11 1 0 2.068578 -1.123514 0.503567 12 1 0 1.723919 -1.205802 2.212781 13 6 0 -0.723684 -0.507874 2.254613 14 1 0 -1.753600 -0.187826 2.075112 15 1 0 -0.739900 -1.582467 2.462422 16 1 0 -0.370134 -0.001198 3.156810 17 1 0 0.122629 0.882044 0.876676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532809 0.000000 3 C 2.563918 1.551877 0.000000 4 C 3.768220 2.580191 1.530578 0.000000 5 H 4.612372 3.530767 2.182457 1.092960 0.000000 6 H 3.810969 2.856841 2.176298 1.093501 1.765749 7 H 4.256137 2.835468 2.181874 1.094011 1.764486 8 H 1.093484 2.183471 3.519131 4.611587 5.543506 9 H 1.093175 2.180603 2.813099 3.791631 4.559162 10 H 1.094937 2.179707 2.834940 4.265234 4.950700 11 H 2.536391 2.176221 1.094645 2.166760 2.515516 12 H 3.195272 2.179820 1.094750 2.137768 2.467014 13 C 2.504617 1.532620 2.554624 3.529174 4.403763 14 H 2.756147 2.184027 3.511627 4.402196 5.357600 15 H 2.760901 2.176889 2.845511 4.071095 4.778469 16 H 3.469518 2.182407 2.779315 3.361740 4.170210 17 H 2.145882 1.096976 2.150822 2.533140 3.610824 6 7 8 9 10 6 H 0.000000 7 H 1.764226 0.000000 8 H 4.574817 4.941482 0.000000 9 H 3.577802 4.466370 1.767369 0.000000 10 H 4.492132 4.814574 1.766182 1.766186 0.000000 11 H 2.526232 3.083312 3.615678 2.469527 2.612651 12 H 3.057830 2.513772 4.106156 3.654035 3.164758 13 C 4.061821 3.388137 2.732912 3.467421 2.786677 14 H 4.768157 4.190580 2.530510 3.752459 3.147342 15 H 4.733608 4.059449 3.075474 3.781258 2.593740 16 H 4.027445 2.911165 3.748272 4.326269 3.791682 17 H 2.485883 2.608602 2.499078 2.493893 3.066897 11 12 13 14 15 11 H 0.000000 12 H 1.745559 0.000000 13 C 3.352895 2.545509 0.000000 14 H 4.237253 3.626068 1.093334 0.000000 15 H 3.454750 2.504915 1.094622 1.767094 0.000000 16 H 3.774467 2.593707 1.093470 1.766035 1.766157 17 H 2.819253 2.951001 2.132330 2.470042 3.054891 16 17 16 H 0.000000 17 H 2.494382 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0350639 3.2079160 2.5365616 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0410959592 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.46D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004432 0.001389 -0.007966 Rot= 1.000000 0.000377 0.000220 0.000061 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.829854687 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001995313 0.000905257 -0.001452008 2 6 -0.001952735 -0.001363939 0.001440811 3 6 -0.000923329 -0.000710640 0.001700455 4 6 0.000203820 0.000163876 -0.001704231 5 1 -0.000063157 -0.000021814 -0.000012769 6 1 0.000279887 0.000387175 0.000104772 7 1 -0.000245733 -0.000395776 -0.000109810 8 1 0.000201334 0.000061961 0.000113504 9 1 -0.000155771 -0.000266698 -0.000493301 10 1 0.000168247 0.000258519 0.000297543 11 1 0.001440773 0.001825233 -0.000133178 12 1 -0.001364833 -0.001829009 -0.000766206 13 6 0.000958037 0.001464903 0.002473511 14 1 0.000104227 0.000084762 -0.000020533 15 1 0.000116999 0.000105509 -0.000124053 16 1 -0.000280410 -0.000067335 0.000429650 17 1 -0.000482669 -0.000601984 -0.001744157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473511 RMS 0.000963033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003355276 RMS 0.000769003 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 34 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00270 0.00289 0.00332 0.01370 0.03735 Eigenvalues --- 0.04095 0.04354 0.04669 0.04918 0.05088 Eigenvalues --- 0.05326 0.05429 0.05470 0.05519 0.07856 Eigenvalues --- 0.11030 0.12099 0.12315 0.12516 0.13099 Eigenvalues --- 0.14747 0.15078 0.15571 0.15896 0.16363 Eigenvalues --- 0.17655 0.18336 0.21414 0.26454 0.27790 Eigenvalues --- 0.29375 0.30103 0.33432 0.34261 0.34419 Eigenvalues --- 0.34434 0.34675 0.34725 0.34803 0.34861 Eigenvalues --- 0.35128 0.35166 0.35346 0.355361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.67481212D-04 EMin= 2.70017450D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02510616 RMS(Int)= 0.00038509 Iteration 2 RMS(Cart)= 0.00041532 RMS(Int)= 0.00009001 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009001 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000315 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000350 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89659 0.00002 0.00000 -0.00001 -0.00001 2.89658 R2 2.06639 -0.00020 0.00000 -0.00015 -0.00015 2.06623 R3 2.06580 0.00026 0.00000 -0.00001 -0.00001 2.06579 R4 2.06913 -0.00022 0.00000 -0.00027 -0.00027 2.06886 R5 2.93262 -0.00069 0.00000 -0.00135 -0.00135 2.93127 R6 2.89623 0.00131 0.00000 0.00022 0.00022 2.89645 R7 2.07298 -0.00029 0.00000 -0.00011 -0.00011 2.07287 R8 2.89237 -0.00010 0.00000 -0.00117 -0.00117 2.89120 R9 2.06858 -0.00032 0.00000 -0.00007 -0.00007 2.06851 R10 2.06878 0.00041 0.00000 0.00080 0.00080 2.06958 R11 2.06540 -0.00006 0.00000 -0.00004 -0.00004 2.06535 R12 2.06642 0.00016 0.00000 0.00001 0.00001 2.06643 R13 2.06738 -0.00021 0.00000 0.00002 0.00002 2.06740 R14 2.06610 -0.00007 0.00000 0.00047 0.00047 2.06657 R15 2.06854 -0.00013 0.00000 -0.00015 -0.00015 2.06838 R16 2.06636 0.00023 0.00000 -0.00036 -0.00036 2.06600 A1 1.94404 -0.00023 0.00000 -0.00047 -0.00047 1.94357 A2 1.94036 0.00090 0.00000 -0.00096 -0.00096 1.93940 A3 1.93726 -0.00065 0.00000 0.00056 0.00056 1.93782 A4 1.88235 -0.00023 0.00000 0.00002 0.00002 1.88237 A5 1.87830 0.00031 0.00000 0.00059 0.00059 1.87889 A6 1.87870 -0.00010 0.00000 0.00031 0.00031 1.87901 A7 1.96242 -0.00178 0.00000 -0.00753 -0.00779 1.95463 A8 1.91256 0.00336 0.00000 0.03202 0.03210 1.94466 A9 1.88895 -0.00103 0.00000 -0.02294 -0.02305 1.86590 A10 1.95180 -0.00129 0.00000 -0.00126 -0.00133 1.95047 A11 1.87331 0.00126 0.00000 -0.00237 -0.00256 1.87075 A12 1.87107 -0.00054 0.00000 0.00054 0.00074 1.87181 A13 1.98373 -0.00023 0.00000 0.00115 0.00093 1.98467 A14 1.90965 0.00125 0.00000 -0.00043 -0.00065 1.90901 A15 1.91445 -0.00117 0.00000 -0.00127 -0.00153 1.91292 A16 1.92236 -0.00156 0.00000 -0.02889 -0.02886 1.89350 A17 1.88286 0.00175 0.00000 0.03030 0.03034 1.91320 A18 1.84555 -0.00003 0.00000 -0.00053 -0.00028 1.84527 A19 1.94594 -0.00006 0.00000 -0.00046 -0.00046 1.94547 A20 1.93676 0.00082 0.00000 0.00005 0.00005 1.93681 A21 1.94401 -0.00076 0.00000 0.00136 0.00136 1.94537 A22 1.88008 -0.00024 0.00000 0.00017 0.00017 1.88025 A23 1.87749 0.00027 0.00000 -0.00043 -0.00043 1.87706 A24 1.87641 -0.00002 0.00000 -0.00075 -0.00075 1.87567 A25 1.94521 -0.00019 0.00000 -0.00000 -0.00000 1.94521 A26 1.93390 -0.00031 0.00000 -0.00051 -0.00051 1.93340 A27 1.94280 0.00074 0.00000 0.00081 0.00081 1.94361 A28 1.88030 0.00017 0.00000 -0.00054 -0.00054 1.87976 A29 1.88010 -0.00024 0.00000 -0.00046 -0.00046 1.87964 A30 1.87868 -0.00017 0.00000 0.00069 0.00069 1.87936 D1 -3.11868 -0.00020 0.00000 0.00688 0.00682 -3.11186 D2 0.98244 0.00024 0.00000 -0.01016 -0.01025 0.97219 D3 -1.05251 -0.00038 0.00000 -0.01540 -0.01524 -1.06776 D4 -1.01882 -0.00004 0.00000 0.00594 0.00588 -1.01294 D5 3.08231 0.00040 0.00000 -0.01110 -0.01120 3.07111 D6 1.04735 -0.00021 0.00000 -0.01634 -0.01619 1.03116 D7 1.07187 -0.00000 0.00000 0.00607 0.00601 1.07787 D8 -1.11019 0.00044 0.00000 -0.01097 -0.01107 -1.12126 D9 3.13803 -0.00018 0.00000 -0.01621 -0.01606 3.12198 D10 2.30383 -0.00150 0.00000 0.00000 0.00001 2.30384 D11 0.14701 -0.00024 0.00000 0.03720 0.03723 0.18424 D12 -1.87012 -0.00026 0.00000 0.03880 0.03879 -1.83132 D13 -1.81896 0.00060 0.00000 0.03563 0.03557 -1.78339 D14 2.30741 0.00185 0.00000 0.07283 0.07279 2.38020 D15 0.29028 0.00184 0.00000 0.07443 0.07435 0.36464 D16 0.22849 -0.00001 0.00000 0.03414 0.03417 0.26265 D17 -1.92834 0.00125 0.00000 0.07134 0.07139 -1.85695 D18 2.33773 0.00124 0.00000 0.07294 0.07295 2.41068 D19 -1.03177 -0.00028 0.00000 0.00155 0.00156 -1.03021 D20 1.06191 -0.00041 0.00000 0.00053 0.00054 1.06245 D21 -3.13123 -0.00035 0.00000 0.00159 0.00160 -3.12963 D22 3.06323 0.00046 0.00000 -0.01160 -0.01168 3.05155 D23 -1.12627 0.00033 0.00000 -0.01262 -0.01270 -1.13897 D24 0.96377 0.00040 0.00000 -0.01156 -0.01164 0.95213 D25 1.01444 -0.00002 0.00000 -0.00836 -0.00830 1.00614 D26 3.10812 -0.00014 0.00000 -0.00938 -0.00932 3.09881 D27 -1.08502 -0.00008 0.00000 -0.00832 -0.00826 -1.09328 D28 3.11074 -0.00036 0.00000 0.01079 0.01080 3.12154 D29 -1.07662 -0.00016 0.00000 0.01072 0.01073 -1.06588 D30 1.01328 -0.00014 0.00000 0.01072 0.01073 1.02401 D31 -1.02256 -0.00009 0.00000 -0.01101 -0.01087 -1.03343 D32 1.07327 0.00011 0.00000 -0.01107 -0.01094 1.06233 D33 -3.12002 0.00013 0.00000 -0.01108 -0.01094 -3.13096 D34 0.98387 0.00003 0.00000 -0.01005 -0.01020 0.97367 D35 3.07970 0.00023 0.00000 -0.01011 -0.01026 3.06944 D36 -1.11359 0.00025 0.00000 -0.01012 -0.01027 -1.12386 Item Value Threshold Converged? Maximum Force 0.002694 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.084847 0.001800 NO RMS Displacement 0.025122 0.001200 NO Predicted change in Energy=-3.446651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353899 -0.925270 -0.197600 2 6 0 0.169746 -0.211770 1.053878 3 6 0 1.655947 -0.553141 1.338091 4 6 0 2.525588 0.673265 1.621694 5 1 0 3.559043 0.389772 1.836438 6 1 0 2.537651 1.351309 0.763865 7 1 0 2.153019 1.237991 2.481439 8 1 0 -1.392616 -0.654206 -0.405257 9 1 0 0.242094 -0.666741 -1.076791 10 1 0 -0.312417 -2.012527 -0.076251 11 1 0 2.076776 -1.086075 0.479575 12 1 0 1.718183 -1.250701 2.180079 13 6 0 -0.719818 -0.490405 2.270559 14 1 0 -1.748960 -0.163957 2.096717 15 1 0 -0.743982 -1.561039 2.496795 16 1 0 -0.352271 0.028642 3.159808 17 1 0 0.117350 0.865232 0.852517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532803 0.000000 3 C 2.556621 1.551162 0.000000 4 C 3.762524 2.579862 1.529959 0.000000 5 H 4.601930 3.530097 2.181561 1.092937 0.000000 6 H 3.803721 2.852069 2.175791 1.093508 1.765844 7 H 4.259294 2.841321 2.182310 1.094023 1.764201 8 H 1.093403 2.183072 3.513291 4.606846 5.534800 9 H 1.093170 2.179904 2.800632 3.780447 4.539303 10 H 1.094795 2.180000 2.829246 4.260372 4.941419 11 H 2.528361 2.175086 1.094608 2.145028 2.493254 12 H 3.170613 2.178385 1.095175 2.159941 2.489580 13 C 2.532748 1.532734 2.552977 3.508250 4.389969 14 H 2.791001 2.184315 3.510038 4.381592 5.343150 15 H 2.795734 2.176565 2.849231 4.055614 4.770510 16 H 3.490293 2.182943 2.773097 3.326170 4.144889 17 H 2.128548 1.096916 2.148219 2.535369 3.611013 6 7 8 9 10 6 H 0.000000 7 H 1.763759 0.000000 8 H 4.564640 4.948227 0.000000 9 H 3.567930 4.465494 1.767312 0.000000 10 H 4.488216 4.815187 1.766383 1.766268 0.000000 11 H 2.496811 3.068315 3.606401 2.442166 2.622118 12 H 3.073703 2.544305 4.088623 3.623127 3.129655 13 C 4.033998 3.359317 2.763961 3.487280 2.826721 14 H 4.737886 4.164001 2.574335 3.779979 3.194160 15 H 4.717407 4.028327 3.108854 3.813480 2.647764 16 H 3.980156 2.863422 3.776015 4.334236 3.826231 17 H 2.470220 2.633683 2.484086 2.466724 3.054310 11 12 13 14 15 11 H 0.000000 12 H 1.745683 0.000000 13 C 3.373928 2.555403 0.000000 14 H 4.254611 3.634424 1.093582 0.000000 15 H 3.500207 2.501774 1.094542 1.766884 0.000000 16 H 3.785039 2.623617 1.093282 1.765785 1.766384 17 H 2.790347 2.966861 2.132943 2.467869 3.054887 16 17 16 H 0.000000 17 H 2.498804 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9313631 3.2378455 2.5395099 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0270411660 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.66D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000244 -0.007565 0.001090 Rot= 0.999999 0.001058 0.000486 0.000270 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830201848 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287041 -0.001217002 0.001095252 2 6 0.000724816 0.001969053 -0.000509910 3 6 -0.000050628 -0.000767525 -0.002113301 4 6 -0.000317115 0.000104209 0.001859875 5 1 -0.000007943 0.000024271 0.000022491 6 1 0.000006192 -0.000101348 -0.000002912 7 1 0.000006461 -0.000033276 0.000017402 8 1 -0.000041819 -0.000059681 0.000024121 9 1 -0.000040790 -0.000062918 0.000036249 10 1 -0.000040537 -0.000091845 -0.000010023 11 1 0.000110993 0.000098156 -0.000097513 12 1 -0.000053581 0.000025628 -0.000132771 13 6 -0.000141797 0.000039571 -0.000187381 14 1 0.000169820 -0.000010856 0.000010786 15 1 0.000039487 -0.000036100 0.000057086 16 1 0.000047533 0.000017239 0.000088274 17 1 -0.000124052 0.000102424 -0.000157724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113301 RMS 0.000565261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667071 RMS 0.000326345 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 34 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-04 DEPred=-3.45D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.0735D+00 5.4392D-01 Trust test= 1.01D+00 RLast= 1.81D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00289 0.00332 0.01391 0.03715 Eigenvalues --- 0.04096 0.04418 0.04641 0.04913 0.05090 Eigenvalues --- 0.05323 0.05433 0.05469 0.05521 0.07866 Eigenvalues --- 0.10877 0.12102 0.12254 0.12510 0.13089 Eigenvalues --- 0.14692 0.15124 0.15606 0.15890 0.16358 Eigenvalues --- 0.17557 0.18379 0.21419 0.26411 0.27779 Eigenvalues --- 0.29364 0.30145 0.33479 0.34260 0.34424 Eigenvalues --- 0.34434 0.34674 0.34728 0.34803 0.34861 Eigenvalues --- 0.35129 0.35163 0.35337 0.355381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.32915794D-06 EMin= 2.70185016D-03 Quartic linear search produced a step of 0.04272. Iteration 1 RMS(Cart)= 0.00153939 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89658 -0.00013 -0.00000 -0.00033 -0.00033 2.89625 R2 2.06623 0.00002 -0.00001 0.00006 0.00005 2.06628 R3 2.06579 -0.00007 -0.00000 -0.00020 -0.00020 2.06559 R4 2.06886 0.00009 -0.00001 0.00034 0.00032 2.06919 R5 2.93127 -0.00023 -0.00006 -0.00092 -0.00098 2.93029 R6 2.89645 -0.00009 0.00001 -0.00044 -0.00043 2.89602 R7 2.07287 0.00014 -0.00000 0.00043 0.00042 2.07329 R8 2.89120 0.00017 -0.00005 0.00087 0.00082 2.89202 R9 2.06851 0.00007 -0.00000 0.00024 0.00024 2.06875 R10 2.06958 -0.00012 0.00003 -0.00050 -0.00047 2.06911 R11 2.06535 -0.00001 -0.00000 -0.00009 -0.00009 2.06526 R12 2.06643 -0.00006 0.00000 -0.00021 -0.00021 2.06622 R13 2.06740 -0.00000 0.00000 0.00001 0.00002 2.06742 R14 2.06657 -0.00016 0.00002 -0.00048 -0.00046 2.06611 R15 2.06838 0.00005 -0.00001 0.00017 0.00017 2.06855 R16 2.06600 0.00010 -0.00002 0.00031 0.00030 2.06630 A1 1.94357 0.00001 -0.00002 0.00012 0.00010 1.94368 A2 1.93940 0.00006 -0.00004 0.00039 0.00034 1.93974 A3 1.93782 0.00002 0.00002 0.00022 0.00024 1.93806 A4 1.88237 -0.00000 0.00000 0.00037 0.00037 1.88274 A5 1.87889 -0.00005 0.00003 -0.00087 -0.00084 1.87805 A6 1.87901 -0.00004 0.00001 -0.00028 -0.00026 1.87874 A7 1.95463 0.00012 -0.00033 -0.00030 -0.00065 1.95398 A8 1.94466 -0.00063 0.00137 -0.00039 0.00099 1.94565 A9 1.86590 0.00051 -0.00098 -0.00061 -0.00160 1.86430 A10 1.95047 -0.00003 -0.00006 -0.00015 -0.00021 1.95026 A11 1.87075 0.00012 -0.00011 0.00140 0.00128 1.87203 A12 1.87181 -0.00003 0.00003 0.00014 0.00018 1.87199 A13 1.98467 -0.00010 0.00004 -0.00056 -0.00053 1.98414 A14 1.90901 0.00008 -0.00003 0.00010 0.00007 1.90907 A15 1.91292 0.00001 -0.00007 0.00055 0.00048 1.91340 A16 1.89350 0.00064 -0.00123 -0.00072 -0.00195 1.89155 A17 1.91320 -0.00061 0.00130 0.00014 0.00144 1.91464 A18 1.84527 0.00000 -0.00001 0.00054 0.00054 1.84580 A19 1.94547 0.00005 -0.00002 0.00022 0.00020 1.94568 A20 1.93681 -0.00008 0.00000 -0.00090 -0.00089 1.93591 A21 1.94537 -0.00002 0.00006 0.00005 0.00011 1.94548 A22 1.88025 0.00001 0.00001 0.00012 0.00013 1.88038 A23 1.87706 -0.00002 -0.00002 -0.00005 -0.00007 1.87700 A24 1.87567 0.00007 -0.00003 0.00059 0.00056 1.87623 A25 1.94521 -0.00004 -0.00000 0.00008 0.00008 1.94529 A26 1.93340 0.00003 -0.00002 0.00028 0.00025 1.93365 A27 1.94361 -0.00000 0.00003 -0.00024 -0.00021 1.94340 A28 1.87976 0.00003 -0.00002 0.00049 0.00046 1.88023 A29 1.87964 0.00001 -0.00002 0.00002 0.00000 1.87964 A30 1.87936 -0.00004 0.00003 -0.00063 -0.00060 1.87876 D1 -3.11186 -0.00035 0.00029 -0.00174 -0.00146 -3.11331 D2 0.97219 0.00009 -0.00044 -0.00100 -0.00144 0.97075 D3 -1.06776 0.00017 -0.00065 -0.00060 -0.00124 -1.06900 D4 -1.01294 -0.00031 0.00025 -0.00093 -0.00068 -1.01362 D5 3.07111 0.00013 -0.00048 -0.00018 -0.00067 3.07044 D6 1.03116 0.00021 -0.00069 0.00022 -0.00047 1.03070 D7 1.07787 -0.00031 0.00026 -0.00088 -0.00062 1.07725 D8 -1.12126 0.00014 -0.00047 -0.00013 -0.00061 -1.12187 D9 3.12198 0.00022 -0.00069 0.00027 -0.00041 3.12157 D10 2.30384 0.00167 0.00000 0.00000 -0.00000 2.30384 D11 0.18424 0.00086 0.00159 0.00123 0.00282 0.18706 D12 -1.83132 0.00081 0.00166 0.00021 0.00187 -1.82946 D13 -1.78339 0.00090 0.00152 -0.00087 0.00064 -1.78275 D14 2.38020 0.00009 0.00311 0.00035 0.00346 2.38366 D15 0.36464 0.00004 0.00318 -0.00066 0.00251 0.36714 D16 0.26265 0.00091 0.00146 0.00006 0.00152 0.26418 D17 -1.85695 0.00010 0.00305 0.00129 0.00434 -1.85261 D18 2.41068 0.00005 0.00312 0.00027 0.00339 2.41407 D19 -1.03021 -0.00022 0.00007 -0.00050 -0.00043 -1.03064 D20 1.06245 -0.00018 0.00002 0.00035 0.00037 1.06283 D21 -3.12963 -0.00021 0.00007 -0.00042 -0.00035 -3.12998 D22 3.05155 0.00014 -0.00050 0.00032 -0.00018 3.05137 D23 -1.13897 0.00017 -0.00054 0.00118 0.00063 -1.13834 D24 0.95213 0.00015 -0.00050 0.00041 -0.00010 0.95203 D25 1.00614 0.00003 -0.00035 -0.00137 -0.00172 1.00442 D26 3.09881 0.00007 -0.00040 -0.00052 -0.00091 3.09789 D27 -1.09328 0.00004 -0.00035 -0.00129 -0.00164 -1.09492 D28 3.12154 -0.00034 0.00046 -0.00317 -0.00270 3.11884 D29 -1.06588 -0.00036 0.00046 -0.00347 -0.00301 -1.06889 D30 1.02401 -0.00034 0.00046 -0.00329 -0.00283 1.02118 D31 -1.03343 0.00015 -0.00046 -0.00392 -0.00438 -1.03781 D32 1.06233 0.00014 -0.00047 -0.00423 -0.00469 1.05764 D33 -3.13096 0.00015 -0.00047 -0.00405 -0.00451 -3.13547 D34 0.97367 0.00018 -0.00044 -0.00360 -0.00404 0.96963 D35 3.06944 0.00016 -0.00044 -0.00391 -0.00435 3.06508 D36 -1.12386 0.00018 -0.00044 -0.00373 -0.00417 -1.12803 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005638 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-1.735672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353338 -0.925003 -0.197591 2 6 0 0.169683 -0.211888 1.054156 3 6 0 1.655288 -0.553778 1.338031 4 6 0 2.524971 0.673029 1.622099 5 1 0 3.557876 0.389683 1.839421 6 1 0 2.538760 1.349204 0.762962 7 1 0 2.150757 1.239074 2.480272 8 1 0 -1.392457 -0.655102 -0.404893 9 1 0 0.242337 -0.665953 -1.076708 10 1 0 -0.311394 -2.012496 -0.076966 11 1 0 2.076800 -1.084011 0.478018 12 1 0 1.717738 -1.253057 2.178256 13 6 0 -0.719367 -0.489957 2.271056 14 1 0 -1.748201 -0.163068 2.097766 15 1 0 -0.743521 -1.560514 2.498079 16 1 0 -0.350979 0.029160 3.160111 17 1 0 0.116478 0.865057 0.851486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532630 0.000000 3 C 2.555489 1.550645 0.000000 4 C 3.761601 2.579345 1.530391 0.000000 5 H 4.601675 3.529644 2.182052 1.092890 0.000000 6 H 3.802488 2.852074 2.175446 1.093397 1.765798 7 H 4.257308 2.839675 2.182779 1.094031 1.764126 8 H 1.093429 2.183012 3.512378 4.606394 5.534827 9 H 1.093062 2.179916 2.799997 3.779795 4.539932 10 H 1.094966 2.180152 2.828059 4.259558 4.941078 11 H 2.527312 2.174772 1.094734 2.144054 2.493748 12 H 3.168852 2.178098 1.094928 2.161190 2.489881 13 C 2.533270 1.532507 2.552175 3.507051 4.388039 14 H 2.791925 2.183983 3.509072 4.380104 5.341042 15 H 2.796918 2.176614 2.848423 4.054515 4.768555 16 H 3.490643 2.182713 2.772165 3.324324 4.141660 17 H 2.127346 1.097140 2.148897 2.536051 3.611817 6 7 8 9 10 6 H 0.000000 7 H 1.764037 0.000000 8 H 4.564602 4.946356 0.000000 9 H 3.566343 4.463553 1.767485 0.000000 10 H 4.486634 4.813976 1.765999 1.766149 0.000000 11 H 2.493017 3.067771 3.605446 2.440738 2.621748 12 H 3.073905 2.547437 4.086994 3.621642 3.127323 13 C 4.033888 3.357220 2.764240 3.487603 2.828034 14 H 4.737795 4.161031 2.575257 3.780532 3.195975 15 H 4.717039 4.026767 3.109362 3.814611 2.649882 16 H 3.979877 2.860901 3.776525 4.334263 3.827348 17 H 2.471778 2.632703 2.483194 2.465312 3.053753 11 12 13 14 15 11 H 0.000000 12 H 1.745941 0.000000 13 C 3.374379 2.555468 0.000000 14 H 4.254686 3.634183 1.093337 0.000000 15 H 3.501701 2.500923 1.094630 1.767056 0.000000 16 H 3.785087 2.624445 1.093440 1.765717 1.766194 17 H 2.789482 2.968293 2.133045 2.467242 3.055202 16 17 16 H 0.000000 17 H 2.499398 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9287041 3.2400378 2.5405641 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.0451016943 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.66D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000009 0.000040 0.000235 Rot= 1.000000 -0.000008 0.000011 0.000026 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.830203664 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541762 -0.001560485 0.001148241 2 6 0.000637663 0.002099914 -0.000735149 3 6 0.000341384 -0.000392956 -0.002416247 4 6 -0.000441348 -0.000105237 0.002009333 5 1 0.000020549 0.000003825 0.000007172 6 1 0.000002575 -0.000023690 -0.000001372 7 1 0.000011388 -0.000016897 -0.000000626 8 1 -0.000022971 -0.000006586 -0.000007594 9 1 -0.000011427 -0.000006810 0.000008841 10 1 -0.000008442 -0.000012311 -0.000002876 11 1 0.000017989 0.000004414 0.000000833 12 1 -0.000018228 0.000004530 -0.000001841 13 6 -0.000036589 -0.000014055 -0.000018316 14 1 0.000021278 0.000001919 0.000000092 15 1 0.000009732 0.000005143 0.000000187 16 1 0.000010582 0.000003467 0.000004621 17 1 0.000007626 0.000015815 0.000004700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416247 RMS 0.000622495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001814423 RMS 0.000347855 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 34 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.82D-06 DEPred=-1.74D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 1.0735D+00 4.5973D-02 Trust test= 1.05D+00 RLast= 1.53D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00271 0.00287 0.00332 0.01431 0.03727 Eigenvalues --- 0.04062 0.04421 0.04682 0.04885 0.05095 Eigenvalues --- 0.05322 0.05424 0.05460 0.05519 0.07860 Eigenvalues --- 0.10512 0.12102 0.12331 0.12513 0.13107 Eigenvalues --- 0.14401 0.15110 0.15605 0.15880 0.16384 Eigenvalues --- 0.17657 0.18394 0.21418 0.26299 0.27821 Eigenvalues --- 0.29295 0.29878 0.33158 0.34254 0.34391 Eigenvalues --- 0.34436 0.34686 0.34724 0.34803 0.34863 Eigenvalues --- 0.35114 0.35160 0.35335 0.355311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.26631784D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01758 -0.01758 Iteration 1 RMS(Cart)= 0.00015461 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89625 0.00000 -0.00001 0.00000 -0.00000 2.89625 R2 2.06628 0.00002 0.00000 0.00006 0.00006 2.06634 R3 2.06559 -0.00001 -0.00000 -0.00004 -0.00004 2.06554 R4 2.06919 0.00001 0.00001 0.00003 0.00004 2.06923 R5 2.93029 -0.00002 -0.00002 -0.00005 -0.00007 2.93022 R6 2.89602 -0.00001 -0.00001 -0.00002 -0.00003 2.89599 R7 2.07329 0.00001 0.00001 0.00004 0.00004 2.07334 R8 2.89202 0.00003 0.00001 0.00012 0.00014 2.89216 R9 2.06875 0.00000 0.00000 0.00000 0.00001 2.06875 R10 2.06911 -0.00001 -0.00001 -0.00002 -0.00003 2.06909 R11 2.06526 0.00002 -0.00000 0.00005 0.00005 2.06531 R12 2.06622 -0.00001 -0.00000 -0.00004 -0.00004 2.06618 R13 2.06742 -0.00001 0.00000 -0.00004 -0.00004 2.06738 R14 2.06611 -0.00002 -0.00001 -0.00006 -0.00006 2.06604 R15 2.06855 -0.00000 0.00000 -0.00002 -0.00001 2.06854 R16 2.06630 0.00001 0.00001 0.00002 0.00003 2.06633 A1 1.94368 0.00001 0.00000 0.00008 0.00008 1.94376 A2 1.93974 0.00001 0.00001 0.00007 0.00007 1.93981 A3 1.93806 0.00001 0.00000 0.00000 0.00001 1.93807 A4 1.88274 -0.00001 0.00001 -0.00001 -0.00001 1.88274 A5 1.87805 -0.00001 -0.00001 -0.00012 -0.00014 1.87792 A6 1.87874 -0.00000 -0.00000 -0.00003 -0.00003 1.87871 A7 1.95398 0.00023 -0.00001 -0.00001 -0.00003 1.95395 A8 1.94565 -0.00081 0.00002 -0.00006 -0.00004 1.94561 A9 1.86430 0.00061 -0.00003 0.00011 0.00009 1.86438 A10 1.95026 0.00004 -0.00000 -0.00001 -0.00001 1.95024 A11 1.87203 -0.00000 0.00002 -0.00005 -0.00003 1.87200 A12 1.87199 -0.00002 0.00000 0.00003 0.00003 1.87202 A13 1.98414 -0.00002 -0.00001 -0.00013 -0.00014 1.98400 A14 1.90907 0.00000 0.00000 0.00022 0.00022 1.90929 A15 1.91340 0.00002 0.00001 -0.00016 -0.00015 1.91325 A16 1.89155 0.00074 -0.00003 -0.00007 -0.00011 1.89144 A17 1.91464 -0.00073 0.00003 0.00007 0.00009 1.91474 A18 1.84580 -0.00001 0.00001 0.00009 0.00010 1.84590 A19 1.94568 0.00002 0.00000 0.00008 0.00008 1.94576 A20 1.93591 -0.00002 -0.00002 -0.00013 -0.00015 1.93577 A21 1.94548 -0.00000 0.00000 -0.00002 -0.00002 1.94547 A22 1.88038 -0.00000 0.00000 -0.00002 -0.00002 1.88036 A23 1.87700 -0.00001 -0.00000 -0.00007 -0.00007 1.87693 A24 1.87623 0.00002 0.00001 0.00017 0.00018 1.87640 A25 1.94529 -0.00000 0.00000 -0.00001 -0.00000 1.94528 A26 1.93365 -0.00000 0.00000 -0.00003 -0.00003 1.93362 A27 1.94340 -0.00001 -0.00000 -0.00008 -0.00008 1.94331 A28 1.88023 0.00001 0.00001 0.00011 0.00012 1.88035 A29 1.87964 0.00001 0.00000 0.00003 0.00003 1.87967 A30 1.87876 0.00000 -0.00001 -0.00002 -0.00003 1.87873 D1 -3.11331 -0.00030 -0.00003 -0.00021 -0.00023 -3.11354 D2 0.97075 0.00010 -0.00003 -0.00014 -0.00016 0.97059 D3 -1.06900 0.00019 -0.00002 -0.00021 -0.00023 -1.06923 D4 -1.01362 -0.00030 -0.00001 -0.00012 -0.00013 -1.01375 D5 3.07044 0.00010 -0.00001 -0.00005 -0.00006 3.07038 D6 1.03070 0.00020 -0.00001 -0.00012 -0.00013 1.03057 D7 1.07725 -0.00030 -0.00001 -0.00011 -0.00012 1.07713 D8 -1.12187 0.00010 -0.00001 -0.00004 -0.00005 -1.12192 D9 3.12157 0.00020 -0.00001 -0.00011 -0.00012 3.12145 D10 2.30384 0.00181 -0.00000 0.00000 -0.00000 2.30384 D11 0.18706 0.00087 0.00005 0.00002 0.00007 0.18712 D12 -1.82946 0.00087 0.00003 -0.00012 -0.00009 -1.82955 D13 -1.78275 0.00095 0.00001 -0.00009 -0.00008 -1.78283 D14 2.38366 0.00001 0.00006 -0.00008 -0.00001 2.38364 D15 0.36714 0.00000 0.00004 -0.00022 -0.00017 0.36697 D16 0.26418 0.00094 0.00003 -0.00010 -0.00007 0.26410 D17 -1.85261 0.00000 0.00008 -0.00008 -0.00000 -1.85261 D18 2.41407 -0.00000 0.00006 -0.00022 -0.00016 2.41391 D19 -1.03064 -0.00020 -0.00001 -0.00021 -0.00022 -1.03086 D20 1.06283 -0.00019 0.00001 -0.00009 -0.00009 1.06274 D21 -3.12998 -0.00019 -0.00001 -0.00019 -0.00020 -3.13018 D22 3.05137 0.00010 -0.00000 -0.00014 -0.00015 3.05123 D23 -1.13834 0.00010 0.00001 -0.00002 -0.00001 -1.13835 D24 0.95203 0.00010 -0.00000 -0.00012 -0.00012 0.95191 D25 1.00442 0.00009 -0.00003 -0.00009 -0.00012 1.00430 D26 3.09789 0.00010 -0.00002 0.00003 0.00002 3.09791 D27 -1.09492 0.00009 -0.00003 -0.00007 -0.00010 -1.09501 D28 3.11884 -0.00036 -0.00005 -0.00014 -0.00019 3.11865 D29 -1.06889 -0.00036 -0.00005 -0.00021 -0.00026 -1.06916 D30 1.02118 -0.00035 -0.00005 -0.00010 -0.00015 1.02103 D31 -1.03781 0.00017 -0.00008 0.00001 -0.00007 -1.03788 D32 1.05764 0.00017 -0.00008 -0.00006 -0.00015 1.05750 D33 -3.13547 0.00017 -0.00008 0.00005 -0.00003 -3.13550 D34 0.96963 0.00018 -0.00007 0.00010 0.00003 0.96966 D35 3.06508 0.00018 -0.00008 0.00004 -0.00004 3.06504 D36 -1.12803 0.00019 -0.00007 0.00015 0.00007 -1.12796 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-2.441979D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,10) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5506 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5325 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0946 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3644 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1389 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0429 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8732 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6045 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6441 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9547 -DE/DX = 0.0002 ! ! A8 A(1,2,13) 111.4774 -DE/DX = -0.0008 ! ! A9 A(1,2,17) 106.8163 -DE/DX = 0.0006 ! ! A10 A(3,2,13) 111.7416 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.2596 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.257 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6829 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.3817 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.6296 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3778 -DE/DX = 0.0007 ! ! A17 A(4,3,12) 109.701 -DE/DX = -0.0007 ! ! A18 A(11,3,12) 105.7568 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.479 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9196 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.468 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7378 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5439 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4998 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4566 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.79 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3486 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.729 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.6955 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6451 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.3797 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) 55.6199 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -61.2489 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -58.076 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 175.9235 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 59.0547 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 61.722 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -64.2784 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 178.8527 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 132.0002 -DE/DX = 0.0018 ! ! D11 D(1,2,3,11) 10.7175 -DE/DX = 0.0009 ! ! D12 D(1,2,3,12) -104.8202 -DE/DX = 0.0009 ! ! D13 D(13,2,3,4) -102.1438 -DE/DX = 0.0009 ! ! D14 D(13,2,3,11) 136.5735 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 21.0359 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 15.1361 -DE/DX = 0.0009 ! ! D17 D(17,2,3,11) -106.1466 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 138.3158 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.0515 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 60.8956 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -179.3348 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 174.8307 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -65.2222 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 54.5474 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 57.5492 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.4963 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -62.7341 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 178.6963 -DE/DX = -0.0004 ! ! D29 D(2,3,4,6) -61.2431 -DE/DX = -0.0004 ! ! D30 D(2,3,4,7) 58.509 -DE/DX = -0.0004 ! ! D31 D(11,3,4,5) -59.4621 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 60.5984 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) -179.6494 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 55.5557 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 175.6163 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -64.6316 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985447 RMS(Int)= 0.00630039 Iteration 2 RMS(Cart)= 0.00006736 RMS(Int)= 0.00630027 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00630027 Iteration 1 RMS(Cart)= 0.00656254 RMS(Int)= 0.00420749 Iteration 2 RMS(Cart)= 0.00437438 RMS(Int)= 0.00465072 Iteration 3 RMS(Cart)= 0.00291738 RMS(Int)= 0.00535027 Iteration 4 RMS(Cart)= 0.00194639 RMS(Int)= 0.00593697 Iteration 5 RMS(Cart)= 0.00129890 RMS(Int)= 0.00636704 Iteration 6 RMS(Cart)= 0.00086695 RMS(Int)= 0.00666785 Iteration 7 RMS(Cart)= 0.00057871 RMS(Int)= 0.00687394 Iteration 8 RMS(Cart)= 0.00038633 RMS(Int)= 0.00701367 Iteration 9 RMS(Cart)= 0.00025792 RMS(Int)= 0.00710786 Iteration 10 RMS(Cart)= 0.00017219 RMS(Int)= 0.00717112 Iteration 11 RMS(Cart)= 0.00011497 RMS(Int)= 0.00721353 Iteration 12 RMS(Cart)= 0.00007676 RMS(Int)= 0.00724191 Iteration 13 RMS(Cart)= 0.00005125 RMS(Int)= 0.00726089 Iteration 14 RMS(Cart)= 0.00003422 RMS(Int)= 0.00727358 Iteration 15 RMS(Cart)= 0.00002285 RMS(Int)= 0.00728206 Iteration 16 RMS(Cart)= 0.00001525 RMS(Int)= 0.00728772 Iteration 17 RMS(Cart)= 0.00001018 RMS(Int)= 0.00729151 Iteration 18 RMS(Cart)= 0.00000680 RMS(Int)= 0.00729403 Iteration 19 RMS(Cart)= 0.00000454 RMS(Int)= 0.00729572 Iteration 20 RMS(Cart)= 0.00000303 RMS(Int)= 0.00729685 Iteration 21 RMS(Cart)= 0.00000202 RMS(Int)= 0.00729760 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00729810 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00729844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373298 -0.941289 -0.188881 2 6 0 0.179872 -0.201163 1.033979 3 6 0 1.665843 -0.545564 1.312658 4 6 0 2.527157 0.674741 1.646643 5 1 0 3.557402 0.387919 1.872032 6 1 0 2.552486 1.375885 0.807996 7 1 0 2.137609 1.214198 2.515086 8 1 0 -1.416240 -0.673160 -0.378791 9 1 0 0.202883 -0.704399 -1.087069 10 1 0 -0.331454 -2.025892 -0.044189 11 1 0 2.083521 -1.074235 0.449811 12 1 0 1.730790 -1.246745 2.151087 13 6 0 -0.707406 -0.480244 2.251923 14 1 0 -1.736812 -0.154648 2.079811 15 1 0 -0.729845 -1.550797 2.479105 16 1 0 -0.338562 0.039450 3.140470 17 1 0 0.127487 0.876326 0.833884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532701 0.000000 3 C 2.563068 1.550608 0.000000 4 C 3.793856 2.579208 1.530539 0.000000 5 H 4.632987 3.529456 2.182266 1.092920 0.000000 6 H 3.863065 2.857874 2.175496 1.093423 1.765816 7 H 4.273432 2.833665 2.182924 1.094054 1.764106 8 H 1.093475 2.183180 3.518028 4.633530 5.561404 9 H 1.093089 2.180051 2.814991 3.844146 4.604589 10 H 1.095012 2.180261 2.832244 4.280653 4.962015 11 H 2.541960 2.174255 1.094739 2.165211 2.516532 12 H 3.161637 2.178651 1.094914 2.140274 2.467085 13 C 2.506335 1.532493 2.553194 3.487514 4.368823 14 H 2.761329 2.183942 3.509901 4.365427 5.325998 15 H 2.759850 2.176576 2.847879 4.031634 4.744222 16 H 3.470970 2.182653 2.775028 3.293548 4.112044 17 H 2.144892 1.097163 2.148846 2.541580 3.616713 6 7 8 9 10 6 H 0.000000 7 H 1.764206 0.000000 8 H 4.621454 4.956459 0.000000 9 H 3.665991 4.516603 1.767539 0.000000 10 H 4.540420 4.810857 1.765957 1.766199 0.000000 11 H 2.520181 3.083052 3.618808 2.456741 2.642308 12 H 3.058965 2.520761 4.078368 3.621367 3.111135 13 C 4.019582 3.321822 2.731358 3.468103 2.793295 14 H 4.728437 4.132111 2.533050 3.754167 3.160374 15 H 4.704441 3.983564 3.067401 3.782059 2.598354 16 H 3.947740 2.811149 3.748920 4.326496 3.795753 17 H 2.476055 2.642193 2.500917 2.488863 3.066678 11 12 13 14 15 11 H 0.000000 12 H 1.746001 0.000000 13 C 3.374864 2.557830 0.000000 14 H 4.254113 3.636210 1.093303 0.000000 15 H 3.501453 2.500954 1.094622 1.767102 0.000000 16 H 3.787668 2.629714 1.093455 1.765722 1.766180 17 H 2.788955 2.968676 2.132643 2.467965 3.054946 16 17 16 H 0.000000 17 H 2.497579 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0521111 3.2164350 2.5378273 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.1163215724 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.32D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004456 0.001744 -0.008006 Rot= 1.000000 0.000353 0.000217 0.000085 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.830277068 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001896604 0.000544959 -0.001209665 2 6 -0.001795659 -0.000914594 0.001346739 3 6 -0.000887412 -0.000907276 0.001188219 4 6 0.000077248 0.000221892 -0.001269709 5 1 -0.000058642 -0.000023118 -0.000023477 6 1 0.000277901 0.000383138 0.000118378 7 1 -0.000241132 -0.000410163 -0.000134781 8 1 0.000202457 0.000070891 0.000104890 9 1 -0.000159226 -0.000277880 -0.000492697 10 1 0.000169091 0.000264387 0.000296715 11 1 0.001411402 0.001835021 -0.000048116 12 1 -0.001341412 -0.001788754 -0.000847983 13 6 0.000990082 0.001493191 0.002416153 14 1 0.000111595 0.000082983 -0.000026876 15 1 0.000116325 0.000100873 -0.000129048 16 1 -0.000279056 -0.000055840 0.000429924 17 1 -0.000490167 -0.000619711 -0.001718666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416153 RMS 0.000896941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183339 RMS 0.000744731 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 35 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00271 0.00287 0.00332 0.01425 0.03744 Eigenvalues --- 0.04061 0.04365 0.04704 0.04889 0.05092 Eigenvalues --- 0.05323 0.05421 0.05461 0.05520 0.07859 Eigenvalues --- 0.10541 0.12098 0.12355 0.12508 0.13127 Eigenvalues --- 0.14392 0.15089 0.15581 0.15886 0.16384 Eigenvalues --- 0.17685 0.18358 0.21411 0.26287 0.27821 Eigenvalues --- 0.29301 0.29870 0.33158 0.34253 0.34390 Eigenvalues --- 0.34436 0.34686 0.34725 0.34803 0.34863 Eigenvalues --- 0.35115 0.35161 0.35334 0.355301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.58110086D-04 EMin= 2.71327309D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02440514 RMS(Int)= 0.00036751 Iteration 2 RMS(Cart)= 0.00038931 RMS(Int)= 0.00008674 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008674 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000222 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89638 -0.00001 0.00000 -0.00029 -0.00029 2.89610 R2 2.06637 -0.00019 0.00000 0.00043 0.00043 2.06680 R3 2.06564 0.00026 0.00000 -0.00046 -0.00046 2.06518 R4 2.06927 -0.00022 0.00000 0.00026 0.00026 2.06954 R5 2.93023 -0.00076 0.00000 -0.00265 -0.00265 2.92758 R6 2.89599 0.00130 0.00000 -0.00019 -0.00019 2.89580 R7 2.07334 -0.00027 0.00000 0.00050 0.00050 2.07383 R8 2.89230 -0.00012 0.00000 0.00045 0.00045 2.89275 R9 2.06876 -0.00031 0.00000 0.00010 0.00010 2.06886 R10 2.06909 0.00042 0.00000 0.00036 0.00036 2.06945 R11 2.06532 -0.00005 0.00000 0.00035 0.00035 2.06567 R12 2.06627 0.00016 0.00000 -0.00045 -0.00045 2.06582 R13 2.06746 -0.00022 0.00000 -0.00038 -0.00038 2.06708 R14 2.06604 -0.00008 0.00000 -0.00040 -0.00040 2.06565 R15 2.06854 -0.00013 0.00000 -0.00020 -0.00020 2.06833 R16 2.06633 0.00023 0.00000 0.00009 0.00009 2.06642 A1 1.94378 -0.00023 0.00000 0.00047 0.00047 1.94424 A2 1.93981 0.00091 0.00000 0.00016 0.00016 1.93997 A3 1.93808 -0.00066 0.00000 0.00051 0.00051 1.93859 A4 1.88273 -0.00024 0.00000 0.00002 0.00002 1.88275 A5 1.87787 0.00031 0.00000 -0.00107 -0.00107 1.87680 A6 1.87873 -0.00010 0.00000 -0.00015 -0.00015 1.87858 A7 1.96276 -0.00177 0.00000 -0.00848 -0.00870 1.95406 A8 1.91472 0.00318 0.00000 0.03123 0.03131 1.94603 A9 1.88756 -0.00089 0.00000 -0.02196 -0.02207 1.86549 A10 1.95149 -0.00125 0.00000 -0.00162 -0.00166 1.94983 A11 1.87199 0.00125 0.00000 -0.00169 -0.00187 1.87011 A12 1.87145 -0.00054 0.00000 0.00107 0.00125 1.87270 A13 1.98387 -0.00030 0.00000 -0.00082 -0.00101 1.98286 A14 1.90841 0.00125 0.00000 0.00191 0.00166 1.91007 A15 1.91421 -0.00115 0.00000 -0.00287 -0.00307 1.91114 A16 1.92018 -0.00138 0.00000 -0.02952 -0.02949 1.89069 A17 1.88611 0.00161 0.00000 0.03074 0.03082 1.91693 A18 1.84591 -0.00003 0.00000 0.00098 0.00123 1.84714 A19 1.94576 -0.00006 0.00000 0.00043 0.00043 1.94619 A20 1.93577 0.00081 0.00000 -0.00144 -0.00144 1.93433 A21 1.94548 -0.00077 0.00000 0.00085 0.00085 1.94633 A22 1.88034 -0.00025 0.00000 -0.00010 -0.00010 1.88024 A23 1.87690 0.00028 0.00000 -0.00098 -0.00098 1.87592 A24 1.87643 -0.00001 0.00000 0.00126 0.00126 1.87768 A25 1.94528 -0.00020 0.00000 -0.00003 -0.00003 1.94525 A26 1.93362 -0.00031 0.00000 -0.00074 -0.00074 1.93288 A27 1.94331 0.00074 0.00000 0.00005 0.00005 1.94337 A28 1.88035 0.00017 0.00000 0.00086 0.00086 1.88121 A29 1.87967 -0.00024 0.00000 -0.00021 -0.00021 1.87947 A30 1.87873 -0.00017 0.00000 0.00011 0.00011 1.87884 D1 -3.12524 -0.00025 0.00000 0.00577 0.00570 -3.11954 D2 0.97441 0.00026 0.00000 -0.00959 -0.00967 0.96474 D3 -1.06140 -0.00034 0.00000 -0.01553 -0.01538 -1.07678 D4 -1.02543 -0.00009 0.00000 0.00621 0.00614 -1.01929 D5 3.07422 0.00042 0.00000 -0.00915 -0.00923 3.06499 D6 1.03840 -0.00017 0.00000 -0.01508 -0.01493 1.02347 D7 1.06548 -0.00005 0.00000 0.00647 0.00640 1.07188 D8 -1.11806 0.00046 0.00000 -0.00889 -0.00897 -1.12703 D9 3.12931 -0.00014 0.00000 -0.01482 -0.01467 3.11464 D10 2.37364 -0.00112 0.00000 0.00000 0.00001 2.37365 D11 0.22051 -0.00006 0.00000 0.03757 0.03761 0.25812 D12 -1.79620 -0.00009 0.00000 0.03693 0.03692 -1.75929 D13 -1.74626 0.00078 0.00000 0.03362 0.03356 -1.71270 D14 2.38379 0.00184 0.00000 0.07119 0.07116 2.45495 D15 0.36707 0.00182 0.00000 0.07055 0.07047 0.43754 D16 0.30066 0.00019 0.00000 0.03299 0.03302 0.33367 D17 -1.85248 0.00126 0.00000 0.07056 0.07062 -1.78186 D18 2.41399 0.00123 0.00000 0.06992 0.06992 2.48392 D19 -1.03814 -0.00034 0.00000 0.00036 0.00037 -1.03777 D20 1.05547 -0.00046 0.00000 0.00093 0.00093 1.05640 D21 -3.13746 -0.00040 0.00000 0.00061 0.00062 -3.13684 D22 3.05503 0.00049 0.00000 -0.01078 -0.01086 3.04418 D23 -1.13455 0.00037 0.00000 -0.01022 -0.01029 -1.14484 D24 0.95571 0.00043 0.00000 -0.01053 -0.01061 0.94510 D25 1.00779 0.00000 0.00000 -0.00849 -0.00843 0.99936 D26 3.10139 -0.00012 0.00000 -0.00793 -0.00786 3.09353 D27 -1.09153 -0.00006 0.00000 -0.00825 -0.00818 -1.09971 D28 3.10530 -0.00042 0.00000 0.00853 0.00853 3.11383 D29 -1.08252 -0.00023 0.00000 0.00772 0.00771 -1.07481 D30 1.00771 -0.00020 0.00000 0.00890 0.00889 1.01660 D31 -1.03119 -0.00005 0.00000 -0.01197 -0.01182 -1.04301 D32 1.06417 0.00014 0.00000 -0.01279 -0.01264 1.05153 D33 -3.12878 0.00016 0.00000 -0.01160 -0.01146 -3.14024 D34 0.97631 0.00007 0.00000 -0.00941 -0.00955 0.96676 D35 3.07168 0.00027 0.00000 -0.01023 -0.01037 3.06131 D36 -1.12128 0.00029 0.00000 -0.00905 -0.00919 -1.13047 Item Value Threshold Converged? Maximum Force 0.002688 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.081050 0.001800 NO RMS Displacement 0.024416 0.001200 NO Predicted change in Energy=-3.389506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364721 -0.949732 -0.195930 2 6 0 0.173388 -0.212632 1.035259 3 6 0 1.659682 -0.552341 1.310157 4 6 0 2.514274 0.669941 1.655083 5 1 0 3.548473 0.388272 1.869509 6 1 0 2.528225 1.381237 0.825072 7 1 0 2.127748 1.194742 2.533542 8 1 0 -1.407495 -0.686353 -0.394532 9 1 0 0.218412 -0.706126 -1.087512 10 1 0 -0.319423 -2.034982 -0.056154 11 1 0 2.091764 -1.036839 0.428604 12 1 0 1.722889 -1.289635 2.117407 13 6 0 -0.702756 -0.463175 2.267262 14 1 0 -1.730712 -0.130661 2.101148 15 1 0 -0.731755 -1.529581 2.512007 16 1 0 -0.319313 0.067672 3.143004 17 1 0 0.122751 0.860573 0.811631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532548 0.000000 3 C 2.554295 1.549206 0.000000 4 C 3.786582 2.577375 1.530776 0.000000 5 H 4.622703 3.528209 2.182925 1.093107 0.000000 6 H 3.852921 2.851290 2.174488 1.093186 1.765710 7 H 4.273311 2.836384 2.183588 1.093851 1.763461 8 H 1.093704 2.183554 3.511623 4.628253 5.553587 9 H 1.092844 2.179845 2.801736 3.832280 4.585956 10 H 1.095151 2.180598 2.825223 4.274901 4.953883 11 H 2.536129 2.174285 1.094792 2.143796 2.495826 12 H 3.134515 2.175301 1.095103 2.163324 2.491903 13 C 2.533440 1.532394 2.550512 3.465256 4.353863 14 H 2.795241 2.183674 3.506886 4.342792 5.309684 15 H 2.793539 2.175873 2.849283 4.013592 4.734059 16 H 3.490795 2.182638 2.767700 3.256662 4.084647 17 H 2.128383 1.097425 2.146394 2.543056 3.616316 6 7 8 9 10 6 H 0.000000 7 H 1.764662 0.000000 8 H 4.610017 4.960855 0.000000 9 H 3.653806 4.513413 1.767537 0.000000 10 H 4.533896 4.808980 1.765560 1.766019 0.000000 11 H 2.488930 3.067900 3.611816 2.432576 2.654261 12 H 3.074452 2.551315 4.058707 3.588237 3.074240 13 C 3.990114 3.291101 2.762537 3.487418 2.831216 14 H 4.696036 4.102605 2.577146 3.781243 3.205016 15 H 4.684664 3.949576 3.100908 3.812799 2.649699 16 H 3.899581 2.762216 3.777149 4.334187 3.828285 17 H 2.461214 2.663955 2.487863 2.463827 3.054964 11 12 13 14 15 11 H 0.000000 12 H 1.747007 0.000000 13 C 3.393980 2.566953 0.000000 14 H 4.269647 3.642917 1.093093 0.000000 15 H 3.543392 2.497711 1.094515 1.767398 0.000000 16 H 3.794892 2.657954 1.093504 1.765459 1.766205 17 H 2.761140 2.981424 2.133690 2.465912 3.055208 16 17 16 H 0.000000 17 H 2.501881 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9522286 3.2484918 2.5425700 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.1362758780 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.48D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000330 -0.006879 0.001291 Rot= 0.999999 0.000956 0.000454 0.000310 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830616570 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000785895 -0.001780132 0.001282396 2 6 0.000697163 0.002281760 -0.001073252 3 6 0.000412541 -0.000115485 -0.002319928 4 6 -0.000329818 -0.000588855 0.002222603 5 1 -0.000131463 -0.000029550 -0.000044071 6 1 -0.000007555 0.000110869 0.000006065 7 1 -0.000058390 0.000097113 0.000009498 8 1 0.000144733 0.000024611 0.000071966 9 1 0.000056736 0.000031294 -0.000057914 10 1 0.000037684 0.000064470 0.000025595 11 1 -0.000102294 0.000037337 -0.000047044 12 1 0.000138633 -0.000078759 -0.000059009 13 6 0.000262804 0.000127429 0.000093817 14 1 -0.000089605 -0.000009586 -0.000004405 15 1 -0.000063402 -0.000047114 0.000025800 16 1 -0.000062477 -0.000027628 -0.000000267 17 1 -0.000119395 -0.000097775 -0.000131849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319928 RMS 0.000679105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997657 RMS 0.000388057 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 35 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.40D-04 DEPred=-3.39D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.0735D+00 5.2658D-01 Trust test= 1.00D+00 RLast= 1.76D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00287 0.00332 0.01417 0.03725 Eigenvalues --- 0.04075 0.04424 0.04679 0.04889 0.05096 Eigenvalues --- 0.05318 0.05423 0.05462 0.05520 0.07852 Eigenvalues --- 0.10729 0.12102 0.12296 0.12510 0.13056 Eigenvalues --- 0.14463 0.15101 0.15594 0.15879 0.16342 Eigenvalues --- 0.17529 0.18388 0.21428 0.26320 0.27744 Eigenvalues --- 0.29299 0.29877 0.33139 0.34256 0.34388 Eigenvalues --- 0.34438 0.34685 0.34720 0.34803 0.34861 Eigenvalues --- 0.35113 0.35162 0.35334 0.355311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.85324648D-06 EMin= 2.71342245D-03 Quartic linear search produced a step of 0.03268. Iteration 1 RMS(Cart)= 0.00143328 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89610 -0.00007 -0.00001 -0.00008 -0.00009 2.89600 R2 2.06680 -0.00015 0.00001 -0.00041 -0.00040 2.06640 R3 2.06518 0.00008 -0.00002 0.00023 0.00022 2.06539 R4 2.06954 -0.00006 0.00001 -0.00019 -0.00018 2.06936 R5 2.92758 0.00001 -0.00009 -0.00011 -0.00020 2.92738 R6 2.89580 0.00006 -0.00001 -0.00006 -0.00006 2.89574 R7 2.07383 -0.00006 0.00002 -0.00017 -0.00015 2.07368 R8 2.89275 -0.00013 0.00001 -0.00054 -0.00053 2.89222 R9 2.06886 -0.00002 0.00000 0.00002 0.00002 2.06888 R10 2.06945 0.00002 0.00001 0.00008 0.00009 2.06954 R11 2.06567 -0.00013 0.00001 -0.00032 -0.00031 2.06536 R12 2.06582 0.00007 -0.00001 0.00020 0.00018 2.06601 R13 2.06708 0.00008 -0.00001 0.00024 0.00022 2.06730 R14 2.06565 0.00008 -0.00001 0.00030 0.00028 2.06593 R15 2.06833 0.00005 -0.00001 0.00018 0.00017 2.06850 R16 2.06642 -0.00004 0.00000 -0.00013 -0.00013 2.06630 A1 1.94424 -0.00009 0.00002 -0.00061 -0.00059 1.94365 A2 1.93997 -0.00001 0.00001 -0.00036 -0.00036 1.93961 A3 1.93859 -0.00004 0.00002 -0.00001 0.00001 1.93860 A4 1.88275 0.00004 0.00000 0.00020 0.00020 1.88295 A5 1.87680 0.00007 -0.00004 0.00059 0.00055 1.87735 A6 1.87858 0.00003 -0.00000 0.00026 0.00025 1.87884 A7 1.95406 0.00020 -0.00028 -0.00013 -0.00043 1.95363 A8 1.94603 -0.00077 0.00102 0.00007 0.00110 1.94713 A9 1.86549 0.00059 -0.00072 -0.00100 -0.00173 1.86376 A10 1.94983 -0.00003 -0.00005 0.00007 0.00001 1.94984 A11 1.87011 0.00010 -0.00006 0.00103 0.00096 1.87107 A12 1.87270 -0.00004 0.00004 -0.00003 0.00001 1.87271 A13 1.98286 0.00014 -0.00003 0.00106 0.00102 1.98387 A14 1.91007 -0.00018 0.00005 -0.00206 -0.00202 1.90805 A15 1.91114 0.00011 -0.00010 0.00184 0.00174 1.91287 A16 1.89069 0.00086 -0.00096 0.00021 -0.00075 1.88994 A17 1.91693 -0.00093 0.00101 -0.00046 0.00055 1.91747 A18 1.84714 -0.00000 0.00004 -0.00076 -0.00071 1.84643 A19 1.94619 -0.00010 0.00001 -0.00062 -0.00061 1.94558 A20 1.93433 0.00010 -0.00005 0.00053 0.00049 1.93482 A21 1.94633 0.00002 0.00003 0.00041 0.00043 1.94677 A22 1.88024 0.00001 -0.00000 0.00015 0.00014 1.88038 A23 1.87592 0.00005 -0.00003 0.00038 0.00035 1.87627 A24 1.87768 -0.00009 0.00004 -0.00087 -0.00083 1.87685 A25 1.94525 -0.00000 -0.00000 -0.00006 -0.00007 1.94519 A26 1.93288 0.00005 -0.00002 0.00038 0.00035 1.93323 A27 1.94337 0.00008 0.00000 0.00059 0.00059 1.94396 A28 1.88121 -0.00005 0.00003 -0.00076 -0.00073 1.88048 A29 1.87947 -0.00004 -0.00001 -0.00018 -0.00018 1.87928 A30 1.87884 -0.00004 0.00000 -0.00003 -0.00002 1.87882 D1 -3.11954 -0.00036 0.00019 -0.00012 0.00007 -3.11947 D2 0.96474 0.00013 -0.00032 -0.00016 -0.00047 0.96427 D3 -1.07678 0.00024 -0.00050 0.00045 -0.00005 -1.07683 D4 -1.01929 -0.00036 0.00020 -0.00052 -0.00033 -1.01962 D5 3.06499 0.00012 -0.00030 -0.00056 -0.00087 3.06412 D6 1.02347 0.00023 -0.00049 0.00004 -0.00044 1.02303 D7 1.07188 -0.00036 0.00021 -0.00045 -0.00024 1.07164 D8 -1.12703 0.00012 -0.00029 -0.00049 -0.00078 -1.12781 D9 3.11464 0.00023 -0.00048 0.00011 -0.00036 3.11428 D10 2.37365 0.00200 0.00000 0.00000 -0.00000 2.37365 D11 0.25812 0.00093 0.00123 0.00051 0.00174 0.25985 D12 -1.75929 0.00097 0.00121 0.00154 0.00275 -1.75654 D13 -1.71270 0.00111 0.00110 0.00004 0.00113 -1.71157 D14 2.45495 0.00004 0.00233 0.00055 0.00287 2.45782 D15 0.43754 0.00008 0.00230 0.00158 0.00388 0.44143 D16 0.33367 0.00111 0.00108 0.00066 0.00174 0.33541 D17 -1.78186 0.00004 0.00231 0.00117 0.00348 -1.77838 D18 2.48392 0.00008 0.00229 0.00220 0.00449 2.48841 D19 -1.03777 -0.00019 0.00001 0.00080 0.00081 -1.03696 D20 1.05640 -0.00023 0.00003 0.00005 0.00009 1.05649 D21 -3.13684 -0.00020 0.00002 0.00066 0.00069 -3.13616 D22 3.04418 0.00016 -0.00035 0.00087 0.00052 3.04469 D23 -1.14484 0.00012 -0.00034 0.00013 -0.00021 -1.14505 D24 0.94510 0.00016 -0.00035 0.00074 0.00039 0.94549 D25 0.99936 0.00008 -0.00028 -0.00039 -0.00067 0.99870 D26 3.09353 0.00004 -0.00026 -0.00114 -0.00139 3.09214 D27 -1.09971 0.00007 -0.00027 -0.00053 -0.00079 -1.10050 D28 3.11383 -0.00032 0.00028 0.00011 0.00039 3.11422 D29 -1.07481 -0.00030 0.00025 0.00024 0.00049 -1.07431 D30 1.01660 -0.00033 0.00029 -0.00023 0.00006 1.01666 D31 -1.04301 0.00016 -0.00039 -0.00167 -0.00205 -1.04507 D32 1.05153 0.00018 -0.00041 -0.00154 -0.00195 1.04959 D33 -3.14024 0.00015 -0.00037 -0.00201 -0.00238 3.14057 D34 0.96676 0.00014 -0.00031 -0.00270 -0.00302 0.96374 D35 3.06131 0.00015 -0.00034 -0.00257 -0.00292 3.05839 D36 -1.13047 0.00013 -0.00030 -0.00304 -0.00335 -1.13382 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004612 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-1.754596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364201 -0.950300 -0.195955 2 6 0 0.172926 -0.212874 1.035406 3 6 0 1.659247 -0.551966 1.310324 4 6 0 2.514395 0.669494 1.655540 5 1 0 3.548236 0.386618 1.869267 6 1 0 2.528595 1.381681 0.826169 7 1 0 2.128576 1.194551 2.534304 8 1 0 -1.406853 -0.687225 -0.394444 9 1 0 0.219195 -0.705778 -1.087255 10 1 0 -0.318006 -2.035431 -0.056288 11 1 0 2.090134 -1.034398 0.427041 12 1 0 1.724497 -1.291451 2.115471 13 6 0 -0.702920 -0.462421 2.267782 14 1 0 -1.731226 -0.130701 2.101263 15 1 0 -0.732048 -1.528636 2.513748 16 1 0 -0.320166 0.069395 3.143154 17 1 0 0.121051 0.859824 0.810028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532499 0.000000 3 C 2.553799 1.549101 0.000000 4 C 3.786566 2.577909 1.530495 0.000000 5 H 4.621651 3.528092 2.182117 1.092943 0.000000 6 H 3.853718 2.852291 2.174664 1.093283 1.765750 7 H 4.274183 2.837623 2.183739 1.093969 1.763651 8 H 1.093494 2.182929 3.510769 4.628099 5.552515 9 H 1.092958 2.179630 2.801035 3.831742 4.584416 10 H 1.095057 2.180487 2.824505 4.274280 4.951961 11 H 2.533565 2.172716 1.094803 2.143002 2.495069 12 H 3.133964 2.176520 1.095151 2.163511 2.490493 13 C 2.534316 1.532361 2.550408 3.465139 4.353391 14 H 2.796018 2.183712 3.506902 4.343303 5.309818 15 H 2.795045 2.176167 2.849633 4.013438 4.733327 16 H 3.491614 2.182983 2.768290 3.256969 4.085089 17 H 2.126974 1.097346 2.146973 2.545430 3.618219 6 7 8 9 10 6 H 0.000000 7 H 1.764301 0.000000 8 H 4.610641 4.961642 0.000000 9 H 3.654040 4.513610 1.767587 0.000000 10 H 4.534151 4.809336 1.765672 1.766198 0.000000 11 H 2.487769 3.067613 3.608916 2.429299 2.652322 12 H 3.074818 2.553215 4.058338 3.586976 3.072761 13 C 3.990195 3.291498 2.762879 3.487950 2.832635 14 H 4.696727 4.103887 2.577497 3.781733 3.206277 15 H 4.685047 3.949599 3.101760 3.814340 2.652048 16 H 3.899481 2.762790 3.777295 4.334532 3.829717 17 H 2.463506 2.667457 2.485679 2.461793 3.053813 11 12 13 14 15 11 H 0.000000 12 H 1.746586 0.000000 13 C 3.393617 2.569599 0.000000 14 H 4.268780 3.645485 1.093243 0.000000 15 H 3.544479 2.499899 1.094605 1.767123 0.000000 16 H 3.795415 2.662457 1.093438 1.765409 1.766211 17 H 2.758993 2.983823 2.133614 2.465636 3.055353 16 17 16 H 0.000000 17 H 2.502584 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9497419 3.2490942 2.5423004 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.1357874002 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.48D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000110 -0.000256 0.000119 Rot= 1.000000 0.000064 0.000038 0.000026 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.830618342 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715151 -0.001816806 0.001362765 2 6 0.000729653 0.002325510 -0.000962429 3 6 0.000464864 -0.000205268 -0.002706516 4 6 -0.000442280 -0.000359795 0.002315613 5 1 -0.000028620 0.000001239 -0.000006421 6 1 -0.000008392 0.000020846 0.000005704 7 1 -0.000015656 0.000018325 0.000004999 8 1 0.000015453 0.000002747 0.000008275 9 1 0.000007328 -0.000000102 0.000003648 10 1 0.000007354 0.000001125 -0.000005927 11 1 0.000004528 -0.000004694 -0.000017095 12 1 -0.000015497 0.000018383 -0.000013453 13 6 0.000003391 0.000007430 0.000010426 14 1 -0.000012343 -0.000003663 0.000005594 15 1 -0.000008179 -0.000007058 0.000004914 16 1 -0.000003319 -0.000001178 -0.000008412 17 1 0.000016865 0.000002960 -0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706516 RMS 0.000711407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002112676 RMS 0.000405031 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 35 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-06 DEPred=-1.75D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.0735D+00 3.5404D-02 Trust test= 1.01D+00 RLast= 1.18D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00272 0.00288 0.00332 0.01387 0.03787 Eigenvalues --- 0.04102 0.04426 0.04724 0.04847 0.05094 Eigenvalues --- 0.05319 0.05413 0.05458 0.05526 0.07856 Eigenvalues --- 0.10731 0.12101 0.12396 0.12534 0.13091 Eigenvalues --- 0.14092 0.15098 0.15599 0.15862 0.16278 Eigenvalues --- 0.17859 0.18385 0.21415 0.26316 0.27673 Eigenvalues --- 0.29307 0.29869 0.33186 0.34061 0.34313 Eigenvalues --- 0.34432 0.34560 0.34693 0.34803 0.34859 Eigenvalues --- 0.35121 0.35163 0.35340 0.355311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.35348241D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00603 -0.00603 Iteration 1 RMS(Cart)= 0.00013359 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89600 0.00001 -0.00000 0.00004 0.00004 2.89605 R2 2.06640 -0.00002 -0.00000 -0.00005 -0.00005 2.06635 R3 2.06539 0.00000 0.00000 0.00001 0.00001 2.06540 R4 2.06936 -0.00000 -0.00000 -0.00001 -0.00001 2.06935 R5 2.92738 -0.00000 -0.00000 -0.00002 -0.00002 2.92736 R6 2.89574 0.00002 -0.00000 0.00007 0.00007 2.89581 R7 2.07368 0.00000 -0.00000 0.00001 0.00001 2.07369 R8 2.89222 -0.00001 -0.00000 -0.00005 -0.00006 2.89216 R9 2.06888 0.00002 0.00000 0.00006 0.00006 2.06893 R10 2.06954 -0.00002 0.00000 -0.00006 -0.00006 2.06947 R11 2.06536 -0.00003 -0.00000 -0.00009 -0.00009 2.06527 R12 2.06601 0.00001 0.00000 0.00003 0.00003 2.06604 R13 2.06730 0.00002 0.00000 0.00006 0.00006 2.06736 R14 2.06593 0.00001 0.00000 0.00003 0.00003 2.06596 R15 2.06850 0.00001 0.00000 0.00002 0.00003 2.06853 R16 2.06630 -0.00001 -0.00000 -0.00003 -0.00003 2.06627 A1 1.94365 -0.00001 -0.00000 -0.00006 -0.00007 1.94359 A2 1.93961 -0.00001 -0.00000 -0.00009 -0.00009 1.93952 A3 1.93860 0.00001 0.00000 0.00007 0.00007 1.93866 A4 1.88295 0.00001 0.00000 0.00005 0.00005 1.88300 A5 1.87735 0.00001 0.00000 0.00010 0.00010 1.87745 A6 1.87884 -0.00000 0.00000 -0.00006 -0.00005 1.87878 A7 1.95363 0.00029 -0.00000 0.00014 0.00014 1.95377 A8 1.94713 -0.00095 0.00001 -0.00001 -0.00000 1.94712 A9 1.86376 0.00071 -0.00001 -0.00004 -0.00005 1.86370 A10 1.94984 0.00005 0.00000 0.00005 0.00005 1.94988 A11 1.87107 -0.00001 0.00001 -0.00018 -0.00018 1.87090 A12 1.87271 -0.00002 0.00000 0.00002 0.00002 1.87274 A13 1.98387 0.00003 0.00001 0.00013 0.00014 1.98401 A14 1.90805 -0.00003 -0.00001 -0.00004 -0.00005 1.90800 A15 1.91287 0.00001 0.00001 -0.00015 -0.00014 1.91274 A16 1.88994 0.00086 -0.00000 -0.00001 -0.00002 1.88992 A17 1.91747 -0.00087 0.00000 0.00001 0.00002 1.91749 A18 1.84643 0.00000 -0.00000 0.00005 0.00005 1.84647 A19 1.94558 -0.00001 -0.00000 -0.00003 -0.00003 1.94555 A20 1.93482 0.00002 0.00000 0.00010 0.00010 1.93492 A21 1.94677 -0.00000 0.00000 -0.00003 -0.00003 1.94674 A22 1.88038 0.00000 0.00000 0.00009 0.00009 1.88047 A23 1.87627 0.00001 0.00000 0.00007 0.00007 1.87634 A24 1.87685 -0.00002 -0.00000 -0.00020 -0.00021 1.87664 A25 1.94519 0.00001 -0.00000 0.00005 0.00005 1.94523 A26 1.93323 0.00001 0.00000 0.00006 0.00006 1.93329 A27 1.94396 -0.00001 0.00000 -0.00002 -0.00002 1.94394 A28 1.88048 -0.00001 -0.00000 -0.00008 -0.00009 1.88039 A29 1.87928 -0.00000 -0.00000 -0.00002 -0.00002 1.87926 A30 1.87882 -0.00000 -0.00000 0.00001 0.00001 1.87883 D1 -3.11947 -0.00034 0.00000 0.00003 0.00003 -3.11944 D2 0.96427 0.00012 -0.00000 -0.00014 -0.00014 0.96412 D3 -1.07683 0.00023 -0.00000 -0.00014 -0.00014 -1.07696 D4 -1.01962 -0.00034 -0.00000 -0.00001 -0.00001 -1.01963 D5 3.06412 0.00012 -0.00001 -0.00018 -0.00018 3.06394 D6 1.02303 0.00023 -0.00000 -0.00018 -0.00018 1.02285 D7 1.07164 -0.00035 -0.00000 -0.00009 -0.00009 1.07154 D8 -1.12781 0.00011 -0.00000 -0.00026 -0.00027 -1.12808 D9 3.11428 0.00022 -0.00000 -0.00026 -0.00026 3.11402 D10 2.37365 0.00211 -0.00000 0.00000 -0.00000 2.37365 D11 0.25985 0.00101 0.00001 -0.00004 -0.00003 0.25982 D12 -1.75654 0.00101 0.00002 0.00000 0.00002 -1.75652 D13 -1.71157 0.00111 0.00001 0.00014 0.00015 -1.71142 D14 2.45782 0.00000 0.00002 0.00010 0.00011 2.45794 D15 0.44143 0.00001 0.00002 0.00014 0.00016 0.44159 D16 0.33541 0.00110 0.00001 0.00009 0.00009 0.33551 D17 -1.77838 -0.00000 0.00002 0.00004 0.00006 -1.77832 D18 2.48841 0.00001 0.00003 0.00008 0.00011 2.48852 D19 -1.03696 -0.00021 0.00000 0.00028 0.00028 -1.03668 D20 1.05649 -0.00022 0.00000 0.00024 0.00025 1.05673 D21 -3.13616 -0.00021 0.00000 0.00029 0.00029 -3.13587 D22 3.04469 0.00011 0.00000 0.00006 0.00006 3.04475 D23 -1.14505 0.00011 -0.00000 0.00002 0.00002 -1.14503 D24 0.94549 0.00011 0.00000 0.00006 0.00007 0.94556 D25 0.99870 0.00011 -0.00000 0.00024 0.00023 0.99893 D26 3.09214 0.00011 -0.00001 0.00020 0.00019 3.09234 D27 -1.10050 0.00011 -0.00000 0.00024 0.00024 -1.10026 D28 3.11422 -0.00041 0.00000 0.00006 0.00007 3.11428 D29 -1.07431 -0.00040 0.00000 0.00023 0.00023 -1.07408 D30 1.01666 -0.00041 0.00000 0.00002 0.00002 1.01668 D31 -1.04507 0.00019 -0.00001 0.00009 0.00008 -1.04499 D32 1.04959 0.00020 -0.00001 0.00026 0.00025 1.04983 D33 3.14057 0.00019 -0.00001 0.00005 0.00003 3.14060 D34 0.96374 0.00021 -0.00002 0.00015 0.00013 0.96387 D35 3.05839 0.00022 -0.00002 0.00032 0.00030 3.05869 D36 -1.13382 0.00021 -0.00002 0.00010 0.00008 -1.13373 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-2.506395D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.093 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5491 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5324 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0946 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3631 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1315 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0734 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8851 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5643 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6493 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9348 -DE/DX = 0.0003 ! ! A8 A(1,2,13) 111.5621 -DE/DX = -0.001 ! ! A9 A(1,2,17) 106.7854 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 111.7174 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.2047 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2986 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6675 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.3234 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.5997 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.2856 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 109.8631 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.7925 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4737 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8568 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.5415 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7378 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5024 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5357 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.451 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7661 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3807 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7434 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.6749 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6485 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.7325 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) 55.2484 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -61.6977 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -58.4197 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 175.5612 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 58.6151 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 61.4003 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -64.6188 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 178.4351 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 136.0002 -DE/DX = 0.0021 ! ! D11 D(1,2,3,11) 14.8886 -DE/DX = 0.001 ! ! D12 D(1,2,3,12) -100.6424 -DE/DX = 0.001 ! ! D13 D(13,2,3,4) -98.0656 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) 140.8228 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 25.2918 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 19.2179 -DE/DX = 0.0011 ! ! D17 D(17,2,3,11) -101.8937 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 142.5753 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.4134 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 60.5322 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -179.6886 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 174.4479 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -65.6065 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 54.1728 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 57.2211 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.1667 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -63.0541 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 178.4316 -DE/DX = -0.0004 ! ! D29 D(2,3,4,6) -61.5537 -DE/DX = -0.0004 ! ! D30 D(2,3,4,7) 58.2506 -DE/DX = -0.0004 ! ! D31 D(11,3,4,5) -59.8778 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 60.1368 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) 179.9411 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 55.2182 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 175.2328 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -64.9629 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981265 RMS(Int)= 0.00630085 Iteration 2 RMS(Cart)= 0.00006776 RMS(Int)= 0.00630073 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00630073 Iteration 1 RMS(Cart)= 0.00653581 RMS(Int)= 0.00420827 Iteration 2 RMS(Cart)= 0.00435727 RMS(Int)= 0.00465153 Iteration 3 RMS(Cart)= 0.00290639 RMS(Int)= 0.00535123 Iteration 4 RMS(Cart)= 0.00193931 RMS(Int)= 0.00593815 Iteration 5 RMS(Cart)= 0.00129434 RMS(Int)= 0.00636843 Iteration 6 RMS(Cart)= 0.00086401 RMS(Int)= 0.00666943 Iteration 7 RMS(Cart)= 0.00057681 RMS(Int)= 0.00687567 Iteration 8 RMS(Cart)= 0.00038511 RMS(Int)= 0.00701552 Iteration 9 RMS(Cart)= 0.00025713 RMS(Int)= 0.00710980 Iteration 10 RMS(Cart)= 0.00017169 RMS(Int)= 0.00717313 Iteration 11 RMS(Cart)= 0.00011464 RMS(Int)= 0.00721558 Iteration 12 RMS(Cart)= 0.00007655 RMS(Int)= 0.00724400 Iteration 13 RMS(Cart)= 0.00005111 RMS(Int)= 0.00726302 Iteration 14 RMS(Cart)= 0.00003413 RMS(Int)= 0.00727572 Iteration 15 RMS(Cart)= 0.00002279 RMS(Int)= 0.00728422 Iteration 16 RMS(Cart)= 0.00001522 RMS(Int)= 0.00728989 Iteration 17 RMS(Cart)= 0.00001016 RMS(Int)= 0.00729368 Iteration 18 RMS(Cart)= 0.00000679 RMS(Int)= 0.00729621 Iteration 19 RMS(Cart)= 0.00000453 RMS(Int)= 0.00729790 Iteration 20 RMS(Cart)= 0.00000303 RMS(Int)= 0.00729903 Iteration 21 RMS(Cart)= 0.00000202 RMS(Int)= 0.00729978 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00730029 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00730062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383553 -0.966195 -0.186641 2 6 0 0.183006 -0.202007 1.014970 3 6 0 1.669905 -0.542523 1.284904 4 6 0 2.516087 0.670161 1.679783 5 1 0 3.547205 0.383480 1.901225 6 1 0 2.541198 1.406983 0.872396 7 1 0 2.115001 1.167889 2.567662 8 1 0 -1.429830 -0.704871 -0.367499 9 1 0 0.180110 -0.743791 -1.096310 10 1 0 -0.336571 -2.047974 -0.023120 11 1 0 2.097136 -1.023175 0.398841 12 1 0 1.737959 -1.283802 2.088122 13 6 0 -0.691047 -0.452831 2.248406 14 1 0 -1.720253 -0.123372 2.082848 15 1 0 -0.717736 -1.518995 2.494931 16 1 0 -0.308501 0.080209 3.123106 17 1 0 0.131316 0.871195 0.791932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532593 0.000000 3 C 2.561569 1.549092 0.000000 4 C 3.816951 2.577968 1.530541 0.000000 5 H 4.650986 3.527900 2.182106 1.092898 0.000000 6 H 3.912506 2.858364 2.174830 1.093348 1.765814 7 H 4.287572 2.831974 2.183824 1.094045 1.763702 8 H 1.093478 2.182965 3.516412 4.653208 5.576962 9 H 1.093013 2.179688 2.816057 3.893936 4.646858 10 H 1.095076 2.180639 2.829003 4.292528 4.969788 11 H 2.549481 2.172056 1.094834 2.164190 2.517646 12 H 3.126697 2.177111 1.095118 2.142474 2.467414 13 C 2.507498 1.532398 2.551563 3.445309 4.333905 14 H 2.765447 2.183791 3.507931 4.328827 5.294904 15 H 2.758278 2.176253 2.849297 3.989296 4.707613 16 H 3.472034 2.182993 2.771439 3.226379 4.056037 17 H 2.144457 1.097351 2.146829 2.552612 3.624458 6 7 8 9 10 6 H 0.000000 7 H 1.764295 0.000000 8 H 4.665440 4.968726 0.000000 9 H 3.751848 4.563224 1.767650 0.000000 10 H 4.584782 4.802514 1.765712 1.766236 0.000000 11 H 2.515375 3.082997 3.623269 2.447145 2.674171 12 H 3.059984 2.526442 4.049706 3.585960 3.056955 13 C 3.974886 3.256158 2.729887 3.468529 2.798207 14 H 4.686912 4.075731 2.535092 3.755442 3.170768 15 H 4.670611 3.905001 3.059965 3.782073 2.601094 16 H 3.866110 2.713840 3.749407 4.326798 3.798512 17 H 2.470035 2.678853 2.503087 2.485159 3.066721 11 12 13 14 15 11 H 0.000000 12 H 1.746598 0.000000 13 C 3.394134 2.572212 0.000000 14 H 4.268253 3.647719 1.093260 0.000000 15 H 3.544423 2.500249 1.094619 1.767092 0.000000 16 H 3.798179 2.668280 1.093423 1.765397 1.766219 17 H 2.758189 2.984195 2.133223 2.466564 3.055176 16 17 16 H 0.000000 17 H 2.500694 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0758251 3.2263738 2.5395495 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2124471867 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.12D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004498 0.001906 -0.008077 Rot= 1.000000 0.000359 0.000220 0.000105 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.830751037 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001803203 0.000279434 -0.001036201 2 6 -0.001681871 -0.000623868 0.001270352 3 6 -0.000850979 -0.001005579 0.000845430 4 6 0.000003598 0.000214198 -0.000952530 5 1 -0.000067640 -0.000022366 -0.000038661 6 1 0.000274070 0.000396894 0.000135805 7 1 -0.000233682 -0.000408711 -0.000166324 8 1 0.000214652 0.000083266 0.000099350 9 1 -0.000156368 -0.000288683 -0.000492504 10 1 0.000175865 0.000274770 0.000293387 11 1 0.001378972 0.001831857 0.000034247 12 1 -0.001317596 -0.001740048 -0.000929774 13 6 0.001025652 0.001530288 0.002365438 14 1 0.000111440 0.000076131 -0.000031259 15 1 0.000111084 0.000092264 -0.000131592 16 1 -0.000288260 -0.000051972 0.000425367 17 1 -0.000502141 -0.000637876 -0.001690531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365438 RMS 0.000857125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003048581 RMS 0.000729424 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 36 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00288 0.00332 0.01382 0.03796 Eigenvalues --- 0.04104 0.04369 0.04745 0.04849 0.05091 Eigenvalues --- 0.05321 0.05411 0.05457 0.05527 0.07859 Eigenvalues --- 0.10758 0.12098 0.12412 0.12531 0.13109 Eigenvalues --- 0.14080 0.15078 0.15574 0.15866 0.16281 Eigenvalues --- 0.17881 0.18354 0.21402 0.26304 0.27675 Eigenvalues --- 0.29313 0.29860 0.33186 0.34059 0.34313 Eigenvalues --- 0.34432 0.34560 0.34693 0.34803 0.34859 Eigenvalues --- 0.35122 0.35164 0.35339 0.355301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.50413563D-04 EMin= 2.71753766D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02457685 RMS(Int)= 0.00036943 Iteration 2 RMS(Cart)= 0.00039113 RMS(Int)= 0.00008722 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008722 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000299 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000332 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89618 -0.00004 0.00000 -0.00009 -0.00009 2.89610 R2 2.06637 -0.00020 0.00000 -0.00035 -0.00035 2.06602 R3 2.06549 0.00027 0.00000 -0.00014 -0.00014 2.06536 R4 2.06939 -0.00022 0.00000 0.00000 0.00000 2.06940 R5 2.92736 -0.00081 0.00000 -0.00297 -0.00297 2.92439 R6 2.89581 0.00130 0.00000 0.00040 0.00040 2.89621 R7 2.07369 -0.00026 0.00000 0.00040 0.00040 2.07409 R8 2.89230 -0.00013 0.00000 -0.00058 -0.00058 2.89172 R9 2.06894 -0.00029 0.00000 0.00050 0.00050 2.06944 R10 2.06947 0.00041 0.00000 0.00005 0.00005 2.06952 R11 2.06528 -0.00007 0.00000 -0.00063 -0.00063 2.06465 R12 2.06613 0.00017 0.00000 0.00003 0.00003 2.06616 R13 2.06744 -0.00024 0.00000 0.00020 0.00020 2.06765 R14 2.06596 -0.00008 0.00000 0.00010 0.00010 2.06606 R15 2.06853 -0.00012 0.00000 0.00015 0.00015 2.06868 R16 2.06627 0.00021 0.00000 -0.00024 -0.00024 2.06603 A1 1.94360 -0.00023 0.00000 -0.00047 -0.00047 1.94313 A2 1.93952 0.00091 0.00000 -0.00060 -0.00060 1.93891 A3 1.93867 -0.00066 0.00000 0.00073 0.00073 1.93940 A4 1.88300 -0.00024 0.00000 0.00044 0.00044 1.88344 A5 1.87741 0.00032 0.00000 0.00027 0.00027 1.87767 A6 1.87880 -0.00010 0.00000 -0.00034 -0.00034 1.87847 A7 1.96259 -0.00177 0.00000 -0.00813 -0.00836 1.95423 A8 1.91623 0.00305 0.00000 0.03111 0.03119 1.94742 A9 1.88692 -0.00078 0.00000 -0.02279 -0.02291 1.86401 A10 1.95115 -0.00120 0.00000 -0.00134 -0.00139 1.94976 A11 1.87089 0.00124 0.00000 -0.00177 -0.00196 1.86893 A12 1.87215 -0.00054 0.00000 0.00138 0.00157 1.87371 A13 1.98391 -0.00031 0.00000 0.00101 0.00082 1.98472 A14 1.90714 0.00123 0.00000 -0.00007 -0.00029 1.90685 A15 1.91372 -0.00114 0.00000 -0.00285 -0.00308 1.91064 A16 1.91868 -0.00125 0.00000 -0.02888 -0.02885 1.88983 A17 1.88886 0.00150 0.00000 0.03011 0.03017 1.91903 A18 1.84645 -0.00002 0.00000 0.00091 0.00116 1.84761 A19 1.94556 -0.00007 0.00000 -0.00035 -0.00035 1.94521 A20 1.93492 0.00083 0.00000 0.00019 0.00019 1.93511 A21 1.94675 -0.00077 0.00000 0.00072 0.00072 1.94746 A22 1.88045 -0.00025 0.00000 0.00056 0.00056 1.88101 A23 1.87631 0.00028 0.00000 -0.00004 -0.00004 1.87627 A24 1.87667 -0.00002 0.00000 -0.00110 -0.00110 1.87556 A25 1.94523 -0.00020 0.00000 0.00024 0.00024 1.94547 A26 1.93329 -0.00031 0.00000 -0.00013 -0.00013 1.93317 A27 1.94394 0.00075 0.00000 0.00071 0.00071 1.94465 A28 1.88039 0.00017 0.00000 -0.00049 -0.00049 1.87990 A29 1.87926 -0.00024 0.00000 -0.00059 -0.00059 1.87867 A30 1.87883 -0.00017 0.00000 0.00020 0.00020 1.87904 D1 -3.13112 -0.00028 0.00000 0.00773 0.00766 -3.12346 D2 0.96796 0.00027 0.00000 -0.00819 -0.00828 0.95968 D3 -1.06915 -0.00031 0.00000 -0.01393 -0.01378 -1.08293 D4 -1.03130 -0.00012 0.00000 0.00756 0.00749 -1.02381 D5 3.06778 0.00043 0.00000 -0.00836 -0.00845 3.05933 D6 1.03067 -0.00015 0.00000 -0.01410 -0.01395 1.01672 D7 1.05990 -0.00009 0.00000 0.00722 0.00715 1.06705 D8 -1.12421 0.00047 0.00000 -0.00870 -0.00879 -1.13300 D9 3.12187 -0.00011 0.00000 -0.01444 -0.01429 3.10758 D10 2.44346 -0.00086 0.00000 0.00000 0.00001 2.44346 D11 0.29321 0.00006 0.00000 0.03687 0.03690 0.33011 D12 -1.72317 0.00004 0.00000 0.03741 0.03739 -1.68578 D13 -1.67485 0.00090 0.00000 0.03395 0.03390 -1.64095 D14 2.45809 0.00182 0.00000 0.07082 0.07079 2.52888 D15 0.44171 0.00180 0.00000 0.07136 0.07128 0.51299 D16 0.37206 0.00033 0.00000 0.03380 0.03384 0.40590 D17 -1.77819 0.00126 0.00000 0.07067 0.07073 -1.70746 D18 2.48862 0.00123 0.00000 0.07121 0.07122 2.55983 D19 -1.04395 -0.00038 0.00000 0.00396 0.00397 -1.03999 D20 1.04945 -0.00051 0.00000 0.00342 0.00343 1.05288 D21 3.14004 -0.00044 0.00000 0.00406 0.00407 -3.13908 D22 3.04856 0.00052 0.00000 -0.00779 -0.00786 3.04070 D23 -1.14122 0.00039 0.00000 -0.00833 -0.00840 -1.14962 D24 0.94937 0.00046 0.00000 -0.00769 -0.00776 0.94161 D25 1.00241 0.00002 0.00000 -0.00574 -0.00567 0.99674 D26 3.09582 -0.00011 0.00000 -0.00628 -0.00621 3.08960 D27 -1.09678 -0.00004 0.00000 -0.00564 -0.00557 -1.10235 D28 3.10094 -0.00046 0.00000 0.01016 0.01017 3.11111 D29 -1.08745 -0.00027 0.00000 0.01076 0.01077 -1.07668 D30 1.00336 -0.00025 0.00000 0.00996 0.00997 1.01334 D31 -1.03832 -0.00003 0.00000 -0.01104 -0.01090 -1.04923 D32 1.05648 0.00016 0.00000 -0.01044 -0.01031 1.04617 D33 -3.13590 0.00019 0.00000 -0.01123 -0.01110 3.13618 D34 0.97055 0.00011 0.00000 -0.00865 -0.00880 0.96175 D35 3.06535 0.00030 0.00000 -0.00806 -0.00820 3.05715 D36 -1.12703 0.00032 0.00000 -0.00885 -0.00900 -1.13602 Item Value Threshold Converged? Maximum Force 0.002670 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.076414 0.001800 NO RMS Displacement 0.024590 0.001200 NO Predicted change in Energy=-3.350992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375247 -0.975241 -0.193485 2 6 0 0.176368 -0.213500 1.016547 3 6 0 1.663650 -0.548261 1.282523 4 6 0 2.504426 0.664249 1.688145 5 1 0 3.539029 0.381478 1.896310 6 1 0 2.516942 1.413559 0.892015 7 1 0 2.107940 1.146497 2.586702 8 1 0 -1.420661 -0.717386 -0.382978 9 1 0 0.196451 -0.746252 -1.096392 10 1 0 -0.325028 -2.057589 -0.034756 11 1 0 2.102897 -0.984058 0.378981 12 1 0 1.731161 -1.324238 2.052356 13 6 0 -0.686557 -0.435428 2.263544 14 1 0 -1.715392 -0.102359 2.102631 15 1 0 -0.717921 -1.496764 2.529897 16 1 0 -0.292208 0.111079 3.124423 17 1 0 0.125582 0.854595 0.769092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532548 0.000000 3 C 2.553040 1.547519 0.000000 4 C 3.810640 2.577080 1.530233 0.000000 5 H 4.639988 3.526396 2.181329 1.092564 0.000000 6 H 3.905052 2.853264 2.174704 1.093364 1.765916 7 H 4.289222 2.836538 2.184143 1.094151 1.763494 8 H 1.093292 2.182446 3.509341 4.648093 5.567871 9 H 1.092940 2.179160 2.801984 3.881998 4.626108 10 H 1.095077 2.181124 2.822789 4.287494 4.960746 11 H 2.543421 2.170659 1.095100 2.142908 2.495887 12 H 3.098799 2.173482 1.095145 2.164410 2.490423 13 C 2.534818 1.532611 2.549237 3.423850 4.319465 14 H 2.798224 2.184190 3.505614 4.308868 5.280682 15 H 2.793961 2.176407 2.850873 3.970143 4.695833 16 H 3.492206 2.183589 2.766353 3.192186 4.032339 17 H 2.127365 1.097561 2.144124 2.557301 3.625752 6 7 8 9 10 6 H 0.000000 7 H 1.763680 0.000000 8 H 4.655239 4.974343 0.000000 9 H 3.742088 4.560863 1.767723 0.000000 10 H 4.580891 4.801827 1.765734 1.765961 0.000000 11 H 2.486605 3.068113 3.614852 2.422358 2.686720 12 H 3.075610 2.555782 4.029033 3.550214 3.020224 13 C 3.944902 3.227404 2.760885 3.487906 2.836247 14 H 4.655775 4.051152 2.577474 3.781995 3.213170 15 H 4.649405 3.869825 3.096145 3.814357 2.654493 16 H 3.817253 2.668697 3.776456 4.334638 3.832051 17 H 2.458893 2.705302 2.487821 2.459220 3.054511 11 12 13 14 15 11 H 0.000000 12 H 1.747596 0.000000 13 C 3.410810 2.584559 0.000000 14 H 4.281085 3.657081 1.093311 0.000000 15 H 3.584176 2.501162 1.094697 1.766882 0.000000 16 H 3.804380 2.702496 1.093295 1.764955 1.766311 17 H 2.728114 2.995324 2.134741 2.466429 3.056276 16 17 16 H 0.000000 17 H 2.504985 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9788234 3.2571088 2.5429560 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2237172520 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.26D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000132 -0.006937 0.001330 Rot= 0.999999 0.000985 0.000456 0.000371 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831080620 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406558 -0.001852947 0.001531382 2 6 0.000660809 0.002597580 -0.001035956 3 6 0.000325144 -0.000272516 -0.002988660 4 6 -0.000812951 -0.000166565 0.002528906 5 1 0.000156786 -0.000008153 0.000033628 6 1 0.000040420 -0.000109349 -0.000034871 7 1 0.000099530 -0.000088458 -0.000042520 8 1 -0.000075823 -0.000014625 -0.000021811 9 1 -0.000039444 -0.000002153 -0.000018472 10 1 -0.000033287 -0.000001189 0.000045460 11 1 -0.000034910 0.000050850 0.000080560 12 1 0.000117131 -0.000144073 0.000032788 13 6 0.000014490 -0.000010778 -0.000044549 14 1 0.000072237 0.000008762 -0.000039983 15 1 0.000036962 0.000034458 -0.000026874 16 1 0.000002885 -0.000007204 0.000038488 17 1 -0.000123421 -0.000013640 -0.000037516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988660 RMS 0.000773907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216303 RMS 0.000428648 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 36 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-04 DEPred=-3.35D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.0735D+00 5.2621D-01 Trust test= 9.84D-01 RLast= 1.75D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00288 0.00332 0.01428 0.03777 Eigenvalues --- 0.04108 0.04433 0.04722 0.04841 0.05098 Eigenvalues --- 0.05317 0.05414 0.05454 0.05526 0.07862 Eigenvalues --- 0.10744 0.12101 0.12385 0.12523 0.13064 Eigenvalues --- 0.14062 0.15092 0.15606 0.15863 0.16331 Eigenvalues --- 0.17679 0.18385 0.21399 0.26306 0.27694 Eigenvalues --- 0.29305 0.29884 0.33184 0.34063 0.34314 Eigenvalues --- 0.34432 0.34563 0.34691 0.34803 0.34859 Eigenvalues --- 0.35120 0.35158 0.35330 0.355311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05397983D-06 EMin= 2.71716058D-03 Quartic linear search produced a step of 0.01347. Iteration 1 RMS(Cart)= 0.00087268 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89610 -0.00008 -0.00000 -0.00014 -0.00014 2.89595 R2 2.06602 0.00007 -0.00000 0.00026 0.00026 2.06628 R3 2.06536 -0.00001 -0.00000 -0.00007 -0.00007 2.06529 R4 2.06940 0.00001 0.00000 0.00003 0.00003 2.06942 R5 2.92439 -0.00001 -0.00004 -0.00005 -0.00009 2.92430 R6 2.89621 -0.00013 0.00001 -0.00051 -0.00051 2.89571 R7 2.07409 0.00000 0.00001 -0.00000 0.00000 2.07409 R8 2.89172 0.00008 -0.00001 0.00044 0.00043 2.89215 R9 2.06944 -0.00010 0.00001 -0.00028 -0.00027 2.06917 R10 2.06952 0.00013 0.00000 0.00035 0.00035 2.06987 R11 2.06465 0.00016 -0.00001 0.00050 0.00049 2.06514 R12 2.06616 -0.00005 0.00000 -0.00017 -0.00017 2.06599 R13 2.06765 -0.00011 0.00000 -0.00036 -0.00036 2.06729 R14 2.06606 -0.00006 0.00000 -0.00019 -0.00019 2.06587 R15 2.06868 -0.00004 0.00000 -0.00012 -0.00012 2.06856 R16 2.06603 0.00003 -0.00000 0.00010 0.00010 2.06613 A1 1.94313 0.00003 -0.00001 0.00021 0.00020 1.94333 A2 1.93891 0.00006 -0.00001 0.00051 0.00050 1.93942 A3 1.93940 -0.00006 0.00001 -0.00050 -0.00049 1.93891 A4 1.88344 -0.00004 0.00001 -0.00014 -0.00013 1.88330 A5 1.87767 -0.00002 0.00000 -0.00047 -0.00047 1.87721 A6 1.87847 0.00002 -0.00000 0.00037 0.00037 1.87884 A7 1.95423 0.00014 -0.00011 -0.00113 -0.00125 1.95298 A8 1.94742 -0.00090 0.00042 -0.00018 0.00024 1.94766 A9 1.86401 0.00074 -0.00031 0.00010 -0.00021 1.86380 A10 1.94976 0.00005 -0.00002 -0.00005 -0.00007 1.94969 A11 1.86893 0.00011 -0.00003 0.00134 0.00132 1.87024 A12 1.87371 -0.00007 0.00002 0.00007 0.00009 1.87380 A13 1.98472 -0.00007 0.00001 -0.00024 -0.00023 1.98449 A14 1.90685 -0.00003 -0.00000 -0.00036 -0.00037 1.90649 A15 1.91064 0.00014 -0.00004 0.00133 0.00128 1.91192 A16 1.88983 0.00094 -0.00039 -0.00030 -0.00069 1.88914 A17 1.91903 -0.00092 0.00041 0.00005 0.00046 1.91949 A18 1.84761 -0.00005 0.00002 -0.00053 -0.00051 1.84710 A19 1.94521 0.00004 -0.00000 0.00007 0.00006 1.94527 A20 1.93511 -0.00009 0.00000 -0.00068 -0.00068 1.93443 A21 1.94746 0.00004 0.00001 0.00048 0.00049 1.94796 A22 1.88101 -0.00001 0.00001 -0.00051 -0.00050 1.88051 A23 1.87627 -0.00005 -0.00000 -0.00039 -0.00039 1.87589 A24 1.87556 0.00007 -0.00001 0.00104 0.00102 1.87659 A25 1.94547 -0.00008 0.00000 -0.00033 -0.00032 1.94515 A26 1.93317 -0.00004 -0.00000 -0.00031 -0.00032 1.93285 A27 1.94465 0.00005 0.00001 0.00028 0.00029 1.94493 A28 1.87990 0.00006 -0.00001 0.00033 0.00032 1.88023 A29 1.87867 0.00002 -0.00001 0.00015 0.00014 1.87881 A30 1.87904 -0.00000 0.00000 -0.00009 -0.00009 1.87895 D1 -3.12346 -0.00041 0.00010 -0.00091 -0.00081 -3.12426 D2 0.95968 0.00012 -0.00011 0.00019 0.00008 0.95976 D3 -1.08293 0.00024 -0.00019 0.00016 -0.00003 -1.08295 D4 -1.02381 -0.00040 0.00010 -0.00060 -0.00050 -1.02431 D5 3.05933 0.00013 -0.00011 0.00050 0.00039 3.05972 D6 1.01672 0.00026 -0.00019 0.00047 0.00028 1.01700 D7 1.06705 -0.00037 0.00010 -0.00012 -0.00002 1.06703 D8 -1.13300 0.00016 -0.00012 0.00098 0.00086 -1.13213 D9 3.10758 0.00028 -0.00019 0.00095 0.00076 3.10834 D10 2.44346 0.00222 0.00000 0.00000 -0.00000 2.44346 D11 0.33011 0.00108 0.00050 0.00080 0.00130 0.33141 D12 -1.68578 0.00107 0.00050 0.00090 0.00140 -1.68438 D13 -1.64095 0.00117 0.00046 -0.00118 -0.00072 -1.64167 D14 2.52888 0.00003 0.00095 -0.00037 0.00058 2.52946 D15 0.51299 0.00002 0.00096 -0.00028 0.00068 0.51367 D16 0.40590 0.00117 0.00046 -0.00031 0.00014 0.40604 D17 -1.70746 0.00003 0.00095 0.00049 0.00145 -1.70601 D18 2.55983 0.00003 0.00096 0.00059 0.00155 2.56138 D19 -1.03999 -0.00028 0.00005 -0.00134 -0.00129 -1.04128 D20 1.05288 -0.00028 0.00005 -0.00135 -0.00131 1.05157 D21 -3.13908 -0.00028 0.00005 -0.00149 -0.00144 -3.14052 D22 3.04070 0.00020 -0.00011 0.00035 0.00024 3.04094 D23 -1.14962 0.00019 -0.00011 0.00034 0.00022 -1.14940 D24 0.94161 0.00019 -0.00010 0.00020 0.00009 0.94170 D25 0.99674 0.00008 -0.00008 -0.00129 -0.00136 0.99537 D26 3.08960 0.00008 -0.00008 -0.00130 -0.00138 3.08822 D27 -1.10235 0.00008 -0.00008 -0.00144 -0.00151 -1.10387 D28 3.11111 -0.00038 0.00014 0.00053 0.00067 3.11178 D29 -1.07668 -0.00043 0.00015 -0.00053 -0.00038 -1.07706 D30 1.01334 -0.00037 0.00013 0.00065 0.00078 1.01412 D31 -1.04923 0.00022 -0.00015 -0.00030 -0.00045 -1.04967 D32 1.04617 0.00017 -0.00014 -0.00136 -0.00149 1.04468 D33 3.13618 0.00023 -0.00015 -0.00018 -0.00033 3.13585 D34 0.96175 0.00019 -0.00012 -0.00107 -0.00119 0.96056 D35 3.05715 0.00014 -0.00011 -0.00213 -0.00224 3.05491 D36 -1.13602 0.00020 -0.00012 -0.00095 -0.00108 -1.13710 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002531 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-1.076933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374492 -0.975115 -0.193197 2 6 0 0.175923 -0.212792 1.016918 3 6 0 1.663018 -0.548288 1.282732 4 6 0 2.504300 0.664205 1.688217 5 1 0 3.539260 0.381262 1.895748 6 1 0 2.516855 1.412760 0.891500 7 1 0 2.108942 1.146480 2.587027 8 1 0 -1.420185 -0.718299 -0.383353 9 1 0 0.197236 -0.746313 -1.096089 10 1 0 -0.323911 -2.057321 -0.033514 11 1 0 2.101878 -0.983042 0.378675 12 1 0 1.731587 -1.325376 2.051611 13 6 0 -0.686894 -0.435167 2.263579 14 1 0 -1.715494 -0.101774 2.102514 15 1 0 -0.718248 -1.496646 2.529097 16 1 0 -0.292586 0.110631 3.124992 17 1 0 0.124243 0.855177 0.769098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532472 0.000000 3 C 2.551861 1.547471 0.000000 4 C 3.809795 2.577034 1.530461 0.000000 5 H 4.639063 3.526652 2.181773 1.092826 0.000000 6 H 3.903640 2.852737 2.174352 1.093275 1.765733 7 H 4.289319 2.837151 2.184553 1.093963 1.763302 8 H 1.093429 2.182626 3.508686 4.648042 5.567712 9 H 1.092903 2.179426 2.801164 3.881297 4.625109 10 H 1.095092 2.180718 2.820917 4.286006 4.959116 11 H 2.541557 2.170240 1.094955 2.142490 2.495776 12 H 3.097970 2.174517 1.095328 2.165081 2.490901 13 C 2.534736 1.532341 2.548911 3.423943 4.319981 14 H 2.798446 2.183645 3.505106 4.308716 5.280958 15 H 2.793036 2.175893 2.850130 3.970035 4.696173 16 H 3.492268 2.183594 2.766313 3.192701 4.033278 17 H 2.127139 1.097563 2.145079 2.558500 3.627158 6 7 8 9 10 6 H 0.000000 7 H 1.764117 0.000000 8 H 4.654776 4.975469 0.000000 9 H 3.740687 4.560990 1.767718 0.000000 10 H 4.578981 4.801078 1.765555 1.766182 0.000000 11 H 2.484967 3.067854 3.613268 2.420461 2.684852 12 H 3.075694 2.557174 4.028803 3.549304 3.018040 13 C 3.944800 3.228456 2.761182 3.487961 2.835450 14 H 4.655444 4.052062 2.578148 3.782199 3.212987 15 H 4.648899 3.870720 3.095304 3.813540 2.652704 16 H 3.817982 2.670155 3.777180 4.334952 3.831079 17 H 2.459771 2.707167 2.487815 2.459476 3.054124 11 12 13 14 15 11 H 0.000000 12 H 1.747290 0.000000 13 C 3.410320 2.585818 0.000000 14 H 4.280256 3.658164 1.093211 0.000000 15 H 3.583465 2.501803 1.094632 1.766958 0.000000 16 H 3.804187 2.703986 1.093347 1.765006 1.766245 17 H 2.728099 2.997200 2.134574 2.465439 3.055890 16 17 16 H 0.000000 17 H 2.505660 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9783140 3.2579972 2.5435021 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2327994320 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 4.25D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000010 0.000193 0.000120 Rot= 1.000000 0.000017 0.000032 0.000017 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.831081731 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000684294 -0.001907635 0.001548036 2 6 0.000758227 0.002455572 -0.001110985 3 6 0.000499006 -0.000067558 -0.002923112 4 6 -0.000580350 -0.000419146 0.002484000 5 1 0.000010764 -0.000004030 0.000004470 6 1 0.000005037 -0.000014197 -0.000006082 7 1 0.000014516 -0.000011146 0.000000023 8 1 -0.000009648 -0.000007106 -0.000009519 9 1 -0.000004869 0.000003131 -0.000002633 10 1 -0.000006143 -0.000003818 -0.000001893 11 1 0.000002855 0.000005715 0.000005541 12 1 -0.000004805 -0.000006642 0.000002234 13 6 -0.000005491 -0.000013434 0.000014197 14 1 -0.000002260 0.000005489 -0.000008216 15 1 0.000001460 0.000001316 0.000001635 16 1 -0.000002913 -0.000004818 -0.000003897 17 1 0.000008907 -0.000011693 0.000006202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923112 RMS 0.000764734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002269220 RMS 0.000435012 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 36 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-06 DEPred=-1.08D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-03 DXNew= 1.0735D+00 2.0294D-02 Trust test= 1.03D+00 RLast= 6.76D-03 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00272 0.00287 0.00333 0.01427 0.03741 Eigenvalues --- 0.04100 0.04431 0.04696 0.04791 0.05064 Eigenvalues --- 0.05312 0.05410 0.05452 0.05523 0.07856 Eigenvalues --- 0.10733 0.12097 0.12399 0.12554 0.13142 Eigenvalues --- 0.13945 0.15095 0.15587 0.15834 0.16244 Eigenvalues --- 0.17977 0.18397 0.21549 0.26304 0.27752 Eigenvalues --- 0.29302 0.29897 0.33169 0.33775 0.34312 Eigenvalues --- 0.34440 0.34528 0.34681 0.34803 0.34859 Eigenvalues --- 0.35135 0.35145 0.35374 0.355401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.13115691D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04690 -0.04690 Iteration 1 RMS(Cart)= 0.00013785 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89595 -0.00001 -0.00001 -0.00002 -0.00003 2.89592 R2 2.06628 0.00001 0.00001 0.00002 0.00004 2.06632 R3 2.06529 0.00000 -0.00000 0.00000 0.00000 2.06529 R4 2.06942 0.00000 0.00000 0.00001 0.00001 2.06943 R5 2.92430 -0.00001 -0.00000 -0.00004 -0.00005 2.92425 R6 2.89571 0.00001 -0.00002 0.00007 0.00004 2.89575 R7 2.07409 -0.00001 0.00000 -0.00004 -0.00004 2.07406 R8 2.89215 -0.00000 0.00002 -0.00001 0.00001 2.89216 R9 2.06917 -0.00001 -0.00001 -0.00001 -0.00002 2.06915 R10 2.06987 0.00001 0.00002 0.00001 0.00002 2.06989 R11 2.06514 0.00001 0.00002 0.00002 0.00005 2.06519 R12 2.06599 -0.00001 -0.00001 -0.00001 -0.00002 2.06597 R13 2.06729 -0.00001 -0.00002 -0.00002 -0.00004 2.06725 R14 2.06587 0.00001 -0.00001 0.00002 0.00001 2.06588 R15 2.06856 -0.00000 -0.00001 -0.00000 -0.00001 2.06855 R16 2.06613 -0.00001 0.00000 -0.00002 -0.00002 2.06611 A1 1.94333 0.00001 0.00001 0.00008 0.00009 1.94342 A2 1.93942 0.00000 0.00002 0.00001 0.00004 1.93945 A3 1.93891 0.00000 -0.00002 0.00004 0.00002 1.93893 A4 1.88330 -0.00001 -0.00001 -0.00007 -0.00007 1.88323 A5 1.87721 -0.00001 -0.00002 -0.00007 -0.00010 1.87711 A6 1.87884 -0.00000 0.00002 0.00000 0.00002 1.87885 A7 1.95298 0.00029 -0.00006 0.00003 -0.00003 1.95295 A8 1.94766 -0.00102 0.00001 -0.00010 -0.00008 1.94757 A9 1.86380 0.00077 -0.00001 0.00008 0.00007 1.86387 A10 1.94969 0.00006 -0.00000 0.00006 0.00005 1.94974 A11 1.87024 -0.00000 0.00006 -0.00009 -0.00003 1.87021 A12 1.87380 -0.00002 0.00000 0.00003 0.00003 1.87383 A13 1.98449 0.00001 -0.00001 0.00004 0.00003 1.98452 A14 1.90649 -0.00002 -0.00002 0.00005 0.00003 1.90652 A15 1.91192 0.00003 0.00006 -0.00009 -0.00003 1.91190 A16 1.88914 0.00093 -0.00003 -0.00006 -0.00009 1.88905 A17 1.91949 -0.00093 0.00002 0.00003 0.00006 1.91954 A18 1.84710 -0.00001 -0.00002 0.00002 -0.00001 1.84709 A19 1.94527 -0.00000 0.00000 -0.00009 -0.00008 1.94518 A20 1.93443 -0.00001 -0.00003 -0.00004 -0.00007 1.93436 A21 1.94796 0.00001 0.00002 0.00008 0.00010 1.94806 A22 1.88051 0.00000 -0.00002 -0.00002 -0.00005 1.88046 A23 1.87589 -0.00001 -0.00002 -0.00007 -0.00008 1.87580 A24 1.87659 0.00001 0.00005 0.00014 0.00019 1.87677 A25 1.94515 -0.00001 -0.00002 -0.00009 -0.00010 1.94505 A26 1.93285 0.00000 -0.00001 0.00003 0.00002 1.93287 A27 1.94493 0.00000 0.00001 0.00000 0.00002 1.94495 A28 1.88023 0.00001 0.00002 0.00004 0.00005 1.88028 A29 1.87881 0.00000 0.00001 0.00001 0.00002 1.87883 A30 1.87895 -0.00000 -0.00000 0.00001 0.00000 1.87895 D1 -3.12426 -0.00037 -0.00004 -0.00022 -0.00025 -3.12452 D2 0.95976 0.00012 0.00000 -0.00024 -0.00023 0.95953 D3 -1.08295 0.00025 -0.00000 -0.00026 -0.00027 -1.08322 D4 -1.02431 -0.00037 -0.00002 -0.00024 -0.00026 -1.02457 D5 3.05972 0.00012 0.00002 -0.00026 -0.00024 3.05947 D6 1.01700 0.00024 0.00001 -0.00029 -0.00028 1.01672 D7 1.06703 -0.00037 -0.00000 -0.00020 -0.00020 1.06682 D8 -1.13213 0.00013 0.00004 -0.00022 -0.00018 -1.13232 D9 3.10834 0.00025 0.00004 -0.00025 -0.00022 3.10812 D10 2.44346 0.00227 -0.00000 0.00000 0.00000 2.44346 D11 0.33141 0.00109 0.00006 0.00001 0.00007 0.33148 D12 -1.68438 0.00109 0.00007 0.00001 0.00008 -1.68430 D13 -1.64167 0.00118 -0.00003 -0.00006 -0.00010 -1.64177 D14 2.52946 0.00000 0.00003 -0.00005 -0.00003 2.52943 D15 0.51367 0.00001 0.00003 -0.00005 -0.00002 0.51365 D16 0.40604 0.00118 0.00001 -0.00005 -0.00005 0.40599 D17 -1.70601 0.00000 0.00007 -0.00005 0.00002 -1.70599 D18 2.56138 0.00001 0.00007 -0.00005 0.00003 2.56141 D19 -1.04128 -0.00024 -0.00006 -0.00009 -0.00015 -1.04142 D20 1.05157 -0.00024 -0.00006 -0.00008 -0.00014 1.05144 D21 -3.14052 -0.00024 -0.00007 -0.00005 -0.00011 -3.14063 D22 3.04094 0.00012 0.00001 -0.00009 -0.00008 3.04086 D23 -1.14940 0.00012 0.00001 -0.00008 -0.00007 -1.14947 D24 0.94170 0.00013 0.00000 -0.00005 -0.00005 0.94165 D25 0.99537 0.00011 -0.00006 -0.00003 -0.00009 0.99528 D26 3.08822 0.00011 -0.00006 -0.00002 -0.00008 3.08814 D27 -1.10387 0.00011 -0.00007 0.00001 -0.00006 -1.10392 D28 3.11178 -0.00043 0.00003 -0.00002 0.00002 3.11179 D29 -1.07706 -0.00044 -0.00002 -0.00013 -0.00015 -1.07721 D30 1.01412 -0.00043 0.00004 0.00007 0.00011 1.01423 D31 -1.04967 0.00021 -0.00002 0.00004 0.00001 -1.04966 D32 1.04468 0.00020 -0.00007 -0.00008 -0.00015 1.04453 D33 3.13585 0.00022 -0.00002 0.00012 0.00011 3.13596 D34 0.96056 0.00023 -0.00006 0.00004 -0.00001 0.96055 D35 3.05491 0.00022 -0.00011 -0.00007 -0.00018 3.05473 D36 -1.13710 0.00023 -0.00005 0.00013 0.00008 -1.13702 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.371180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5475 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5323 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,11) 1.095 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0953 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0946 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3447 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1204 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0916 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.9054 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5561 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6494 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8975 -DE/DX = 0.0003 ! ! A8 A(1,2,13) 111.5926 -DE/DX = -0.001 ! ! A9 A(1,2,17) 106.7877 -DE/DX = 0.0008 ! ! A10 A(3,2,13) 111.7089 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 107.157 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.361 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.703 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2336 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.5451 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.2398 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 109.9786 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.8308 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4556 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8349 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6096 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7454 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4803 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5204 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4489 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7442 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.4365 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7291 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.6479 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.656 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.0071 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) 54.9902 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -62.0487 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -58.6885 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 175.3088 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 58.2699 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 61.1362 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -64.8664 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 178.0946 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 140.0001 -DE/DX = 0.0023 ! ! D11 D(1,2,3,11) 18.9883 -DE/DX = 0.0011 ! ! D12 D(1,2,3,12) -96.5078 -DE/DX = 0.0011 ! ! D13 D(13,2,3,4) -94.0608 -DE/DX = 0.0012 ! ! D14 D(13,2,3,11) 144.9273 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 29.4312 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 23.2645 -DE/DX = 0.0012 ! ! D17 D(17,2,3,11) -97.7474 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 146.7565 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.6607 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 60.2507 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -179.9383 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 174.233 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -65.8556 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 53.9554 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 57.0307 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 176.9421 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -63.2469 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 178.2917 -DE/DX = -0.0004 ! ! D29 D(2,3,4,6) -61.7109 -DE/DX = -0.0004 ! ! D30 D(2,3,4,7) 58.1046 -DE/DX = -0.0004 ! ! D31 D(11,3,4,5) -60.1418 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 59.8556 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) 179.6711 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 55.036 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 175.0334 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -65.1511 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00976890 RMS(Int)= 0.00630117 Iteration 2 RMS(Cart)= 0.00006812 RMS(Int)= 0.00630105 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00630105 Iteration 1 RMS(Cart)= 0.00650768 RMS(Int)= 0.00420884 Iteration 2 RMS(Cart)= 0.00433910 RMS(Int)= 0.00465212 Iteration 3 RMS(Cart)= 0.00289462 RMS(Int)= 0.00535194 Iteration 4 RMS(Cart)= 0.00193167 RMS(Int)= 0.00593902 Iteration 5 RMS(Cart)= 0.00128937 RMS(Int)= 0.00636946 Iteration 6 RMS(Cart)= 0.00086077 RMS(Int)= 0.00667059 Iteration 7 RMS(Cart)= 0.00057471 RMS(Int)= 0.00687696 Iteration 8 RMS(Cart)= 0.00038374 RMS(Int)= 0.00701689 Iteration 9 RMS(Cart)= 0.00025624 RMS(Int)= 0.00711124 Iteration 10 RMS(Cart)= 0.00017111 RMS(Int)= 0.00717462 Iteration 11 RMS(Cart)= 0.00011426 RMS(Int)= 0.00721711 Iteration 12 RMS(Cart)= 0.00007630 RMS(Int)= 0.00724556 Iteration 13 RMS(Cart)= 0.00005095 RMS(Int)= 0.00726459 Iteration 14 RMS(Cart)= 0.00003403 RMS(Int)= 0.00727732 Iteration 15 RMS(Cart)= 0.00002272 RMS(Int)= 0.00728582 Iteration 16 RMS(Cart)= 0.00001517 RMS(Int)= 0.00729150 Iteration 17 RMS(Cart)= 0.00001013 RMS(Int)= 0.00729530 Iteration 18 RMS(Cart)= 0.00000677 RMS(Int)= 0.00729783 Iteration 19 RMS(Cart)= 0.00000452 RMS(Int)= 0.00729952 Iteration 20 RMS(Cart)= 0.00000302 RMS(Int)= 0.00730066 Iteration 21 RMS(Cart)= 0.00000202 RMS(Int)= 0.00730141 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00730191 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00730225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393001 -0.990411 -0.183115 2 6 0 0.185851 -0.201497 0.996369 3 6 0 1.673612 -0.537737 1.257332 4 6 0 2.505323 0.663968 1.711998 5 1 0 3.537658 0.377086 1.927202 6 1 0 2.528482 1.435926 0.938128 7 1 0 2.094857 1.118345 2.618565 8 1 0 -1.442336 -0.735881 -0.355642 9 1 0 0.158565 -0.783763 -1.103776 10 1 0 -0.340674 -2.068777 0.000402 11 1 0 2.109138 -0.970432 0.350690 12 1 0 1.745286 -1.316519 2.024230 13 6 0 -0.675188 -0.425799 2.243944 14 1 0 -1.704765 -0.095012 2.083719 15 1 0 -0.703596 -1.487289 2.509732 16 1 0 -0.281452 0.121193 3.104851 17 1 0 0.133671 0.866977 0.750926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532527 0.000000 3 C 2.559432 1.547447 0.000000 4 C 3.837800 2.577034 1.530542 0.000000 5 H 4.666216 3.526445 2.181810 1.092853 0.000000 6 H 3.959718 2.858753 2.174406 1.093312 1.765742 7 H 4.299501 2.831574 2.184722 1.093986 1.763270 8 H 1.093460 2.182772 3.514268 4.671052 5.590207 9 H 1.092953 2.179538 2.816154 3.941038 4.685367 10 H 1.095121 2.180806 2.825120 4.300832 4.973556 11 H 2.558525 2.169608 1.094946 2.163650 2.518306 12 H 3.090468 2.175227 1.095341 2.144171 2.467855 13 C 2.507795 1.532365 2.550058 3.403852 4.300351 14 H 2.767851 2.183597 3.506045 4.294074 5.265963 15 H 2.755863 2.175924 2.849784 3.944799 4.669418 16 H 3.472582 2.183620 2.769438 3.162397 4.004739 17 H 2.144693 1.097543 2.145014 2.567022 3.634658 6 7 8 9 10 6 H 0.000000 7 H 1.764301 0.000000 8 H 4.707227 4.979538 0.000000 9 H 3.835740 4.606850 1.767734 0.000000 10 H 4.625401 4.790025 1.765514 1.766270 0.000000 11 H 2.512268 3.083253 3.628621 2.440298 2.707516 12 H 3.060877 2.530612 4.020183 3.547666 3.002167 13 C 3.928700 3.193411 2.728097 3.468503 2.800850 14 H 4.645055 4.024354 2.535757 3.755862 3.177531 15 H 4.632651 3.825247 3.052986 3.780967 2.601265 16 H 3.784038 2.622524 3.749298 4.327251 3.799616 17 H 2.468576 2.719837 2.505483 2.483039 3.067074 11 12 13 14 15 11 H 0.000000 12 H 1.747255 0.000000 13 C 3.410793 2.588504 0.000000 14 H 4.279674 3.660392 1.093216 0.000000 15 H 3.583305 2.502378 1.094628 1.766992 0.000000 16 H 3.806831 2.709690 1.093338 1.765014 1.766235 17 H 2.727404 2.997709 2.134157 2.466092 3.055648 16 17 16 H 0.000000 17 H 2.503893 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1065448 3.2366713 2.5412179 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3206701989 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.87D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004487 0.002175 -0.008098 Rot= 1.000000 0.000358 0.000225 0.000119 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.831241992 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001763806 0.000142578 -0.000946860 2 6 -0.001619912 -0.000498163 0.001246892 3 6 -0.000837844 -0.001055279 0.000687410 4 6 -0.000054332 0.000221807 -0.000796401 5 1 -0.000064981 -0.000021954 -0.000051703 6 1 0.000274888 0.000401862 0.000151086 7 1 -0.000203211 -0.000407513 -0.000205424 8 1 0.000219816 0.000093238 0.000085590 9 1 -0.000156442 -0.000298176 -0.000496158 10 1 0.000180225 0.000287498 0.000288041 11 1 0.001348458 0.001823787 0.000121613 12 1 -0.001294876 -0.001692371 -0.001004349 13 6 0.001050332 0.001563652 0.002323623 14 1 0.000110814 0.000071806 -0.000039165 15 1 0.000107116 0.000085652 -0.000132043 16 1 -0.000307356 -0.000053037 0.000422822 17 1 -0.000516501 -0.000665388 -0.001654975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323623 RMS 0.000840218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002967126 RMS 0.000721263 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 37 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00287 0.00333 0.01421 0.03747 Eigenvalues --- 0.04096 0.04375 0.04700 0.04807 0.05061 Eigenvalues --- 0.05314 0.05408 0.05452 0.05524 0.07860 Eigenvalues --- 0.10758 0.12093 0.12413 0.12551 0.13157 Eigenvalues --- 0.13928 0.15081 0.15563 0.15836 0.16249 Eigenvalues --- 0.17997 0.18373 0.21539 0.26291 0.27753 Eigenvalues --- 0.29309 0.29890 0.33169 0.33773 0.34313 Eigenvalues --- 0.34440 0.34528 0.34681 0.34803 0.34859 Eigenvalues --- 0.35137 0.35145 0.35373 0.355391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.27751196D-04 EMin= 2.71858864D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02361237 RMS(Int)= 0.00034916 Iteration 2 RMS(Cart)= 0.00036339 RMS(Int)= 0.00008340 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008340 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000206 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89606 -0.00005 0.00000 -0.00037 -0.00037 2.89568 R2 2.06634 -0.00020 0.00000 0.00006 0.00006 2.06640 R3 2.06538 0.00028 0.00000 -0.00012 -0.00012 2.06526 R4 2.06948 -0.00023 0.00000 0.00003 0.00003 2.06951 R5 2.92425 -0.00083 0.00000 -0.00327 -0.00327 2.92098 R6 2.89575 0.00131 0.00000 0.00042 0.00042 2.89617 R7 2.07406 -0.00025 0.00000 0.00012 0.00012 2.07418 R8 2.89230 -0.00014 0.00000 -0.00029 -0.00029 2.89202 R9 2.06915 -0.00028 0.00000 0.00013 0.00013 2.06928 R10 2.06989 0.00042 0.00000 0.00054 0.00054 2.07044 R11 2.06519 -0.00007 0.00000 0.00004 0.00004 2.06523 R12 2.06606 0.00018 0.00000 -0.00015 -0.00015 2.06591 R13 2.06733 -0.00026 0.00000 -0.00043 -0.00043 2.06690 R14 2.06588 -0.00008 0.00000 -0.00001 -0.00001 2.06587 R15 2.06855 -0.00012 0.00000 -0.00000 -0.00000 2.06854 R16 2.06611 0.00020 0.00000 -0.00028 -0.00028 2.06583 A1 1.94343 -0.00023 0.00000 0.00032 0.00032 1.94375 A2 1.93945 0.00091 0.00000 0.00026 0.00026 1.93972 A3 1.93894 -0.00067 0.00000 0.00017 0.00017 1.93911 A4 1.88323 -0.00024 0.00000 -0.00028 -0.00028 1.88295 A5 1.87707 0.00033 0.00000 -0.00056 -0.00056 1.87651 A6 1.87887 -0.00010 0.00000 0.00004 0.00004 1.87891 A7 1.96176 -0.00180 0.00000 -0.00969 -0.00990 1.95186 A8 1.91666 0.00297 0.00000 0.02967 0.02974 1.94640 A9 1.88712 -0.00072 0.00000 -0.02143 -0.02154 1.86558 A10 1.95102 -0.00114 0.00000 -0.00108 -0.00108 1.94993 A11 1.87020 0.00123 0.00000 -0.00055 -0.00074 1.86947 A12 1.87324 -0.00055 0.00000 0.00174 0.00190 1.87514 A13 1.98444 -0.00027 0.00000 0.00113 0.00093 1.98537 A14 1.90567 0.00120 0.00000 0.00005 -0.00015 1.90551 A15 1.91291 -0.00114 0.00000 -0.00251 -0.00274 1.91017 A16 1.91782 -0.00121 0.00000 -0.02868 -0.02864 1.88917 A17 1.89093 0.00144 0.00000 0.02957 0.02961 1.92054 A18 1.84704 -0.00002 0.00000 0.00059 0.00083 1.84787 A19 1.94519 -0.00008 0.00000 -0.00088 -0.00088 1.94431 A20 1.93437 0.00083 0.00000 -0.00036 -0.00036 1.93401 A21 1.94807 -0.00074 0.00000 0.00160 0.00160 1.94967 A22 1.88044 -0.00026 0.00000 -0.00034 -0.00034 1.88011 A23 1.87577 0.00028 0.00000 -0.00081 -0.00081 1.87496 A24 1.87680 -0.00003 0.00000 0.00077 0.00077 1.87756 A25 1.94505 -0.00022 0.00000 -0.00069 -0.00069 1.94436 A26 1.93287 -0.00031 0.00000 -0.00043 -0.00043 1.93244 A27 1.94495 0.00078 0.00000 0.00137 0.00137 1.94632 A28 1.88028 0.00017 0.00000 0.00003 0.00003 1.88031 A29 1.87883 -0.00025 0.00000 -0.00045 -0.00045 1.87838 A30 1.87895 -0.00018 0.00000 0.00015 0.00015 1.87910 D1 -3.13618 -0.00028 0.00000 0.00701 0.00693 -3.12925 D2 0.96335 0.00027 0.00000 -0.00697 -0.00704 0.95631 D3 -1.07542 -0.00029 0.00000 -0.01314 -0.01299 -1.08841 D4 -1.03623 -0.00013 0.00000 0.00706 0.00698 -1.02925 D5 3.06330 0.00043 0.00000 -0.00693 -0.00700 3.05630 D6 1.02453 -0.00013 0.00000 -0.01309 -0.01295 1.01159 D7 1.05520 -0.00009 0.00000 0.00739 0.00732 1.06251 D8 -1.12846 0.00046 0.00000 -0.00659 -0.00666 -1.13512 D9 3.11596 -0.00010 0.00000 -0.01276 -0.01261 3.10335 D10 2.51327 -0.00075 0.00000 0.00000 0.00001 2.51328 D11 0.36487 0.00011 0.00000 0.03640 0.03642 0.40130 D12 -1.65093 0.00009 0.00000 0.03706 0.03704 -1.61390 D13 -1.60520 0.00093 0.00000 0.03103 0.03099 -1.57421 D14 2.52959 0.00179 0.00000 0.06743 0.06740 2.59699 D15 0.51378 0.00177 0.00000 0.06809 0.06802 0.58180 D16 0.44254 0.00039 0.00000 0.03221 0.03224 0.47479 D17 -1.70586 0.00125 0.00000 0.06861 0.06866 -1.63720 D18 2.56152 0.00123 0.00000 0.06927 0.06927 2.63080 D19 -1.04870 -0.00040 0.00000 0.00298 0.00298 -1.04571 D20 1.04416 -0.00054 0.00000 0.00228 0.00228 1.04644 D21 3.13528 -0.00046 0.00000 0.00308 0.00309 3.13837 D22 3.04467 0.00055 0.00000 -0.00582 -0.00589 3.03878 D23 -1.14565 0.00041 0.00000 -0.00652 -0.00659 -1.15225 D24 0.94547 0.00049 0.00000 -0.00572 -0.00579 0.93968 D25 0.99876 0.00002 0.00000 -0.00562 -0.00556 0.99320 D26 3.09162 -0.00011 0.00000 -0.00632 -0.00626 3.08536 D27 -1.10045 -0.00004 0.00000 -0.00552 -0.00545 -1.10590 D28 3.09844 -0.00047 0.00000 0.01163 0.01164 3.11008 D29 -1.09058 -0.00029 0.00000 0.01037 0.01039 -1.08019 D30 1.00090 -0.00026 0.00000 0.01217 0.01218 1.01308 D31 -1.04301 -0.00001 0.00000 -0.00913 -0.00900 -1.05201 D32 1.05116 0.00017 0.00000 -0.01038 -0.01025 1.04090 D33 -3.14055 0.00020 0.00000 -0.00859 -0.00846 3.13417 D34 0.96725 0.00012 0.00000 -0.00739 -0.00753 0.95972 D35 3.06142 0.00030 0.00000 -0.00864 -0.00878 3.05264 D36 -1.13029 0.00033 0.00000 -0.00685 -0.00699 -1.13728 Item Value Threshold Converged? Maximum Force 0.002636 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.074959 0.001800 NO RMS Displacement 0.023621 0.001200 NO Predicted change in Energy=-3.225913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384036 -0.998953 -0.188864 2 6 0 0.178825 -0.211149 0.998817 3 6 0 1.666631 -0.542655 1.255299 4 6 0 2.494491 0.657800 1.719677 5 1 0 3.530774 0.374142 1.919757 6 1 0 2.505148 1.440730 0.956746 7 1 0 2.091873 1.096240 2.637270 8 1 0 -1.432957 -0.749527 -0.371268 9 1 0 0.175401 -0.786530 -1.103363 10 1 0 -0.328315 -2.077688 -0.008452 11 1 0 2.112750 -0.930765 0.333664 12 1 0 1.738447 -1.354179 1.987879 13 6 0 -0.671664 -0.408815 2.258347 14 1 0 -1.700803 -0.075206 2.101220 15 1 0 -0.703378 -1.465478 2.542358 16 1 0 -0.268206 0.150665 3.106441 17 1 0 0.126451 0.851750 0.730030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532330 0.000000 3 C 2.549323 1.545718 0.000000 4 C 3.830572 2.576242 1.530390 0.000000 5 H 4.653752 3.525089 2.181066 1.092875 0.000000 6 H 3.951185 2.853463 2.173951 1.093232 1.765476 7 H 4.301975 2.837877 2.185555 1.093758 1.762580 8 H 1.093490 2.182848 3.506560 4.666634 5.581223 9 H 1.092887 2.179503 2.801166 3.928591 4.663147 10 H 1.095135 2.180768 2.816594 4.293898 4.962058 11 H 2.551788 2.168027 1.095018 2.142498 2.495849 12 H 3.060935 2.171907 1.095628 2.166009 2.490817 13 C 2.533739 1.532586 2.547870 3.384136 4.288141 14 H 2.798512 2.183295 3.503384 4.275905 5.253973 15 H 2.789122 2.175809 2.850450 3.925747 4.658313 16 H 3.492001 2.184680 2.766046 3.132538 3.986278 17 H 2.128395 1.097608 2.142995 2.573836 3.637715 6 7 8 9 10 6 H 0.000000 7 H 1.764548 0.000000 8 H 4.697821 4.988244 0.000000 9 H 3.825240 4.605434 1.767526 0.000000 10 H 4.619457 4.788629 1.765186 1.766252 0.000000 11 H 2.483183 3.068515 3.619643 2.416438 2.718690 12 H 3.076131 2.559526 3.998622 3.510144 2.963158 13 C 3.899631 3.169529 2.758718 3.487303 2.835736 14 H 4.614966 4.005499 2.576751 3.780936 3.216267 15 H 4.610299 3.792735 3.087732 3.811103 2.649925 16 H 3.738576 2.585383 3.776433 4.335616 3.830369 17 H 2.460995 2.749585 2.491726 2.459205 3.055122 11 12 13 14 15 11 H 0.000000 12 H 1.748087 0.000000 13 C 3.424879 2.602979 0.000000 14 H 4.289455 3.671111 1.093211 0.000000 15 H 3.618678 2.506460 1.094626 1.767008 0.000000 16 H 3.811395 2.746341 1.093188 1.764602 1.766206 17 H 2.698120 3.007795 2.135829 2.465414 3.056582 16 17 16 H 0.000000 17 H 2.508904 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0149357 3.2667173 2.5446225 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3408194994 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.97D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000211 -0.006183 0.001547 Rot= 0.999999 0.000959 0.000462 0.000398 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831561722 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703163 -0.001875523 0.001448181 2 6 0.000658907 0.002300871 -0.001065084 3 6 0.000443341 0.000014084 -0.002696568 4 6 -0.000403459 -0.000645206 0.002414392 5 1 -0.000020362 0.000017727 -0.000014277 6 1 -0.000023456 0.000046233 0.000024963 7 1 -0.000035902 0.000032056 -0.000008257 8 1 0.000037631 0.000023439 0.000042843 9 1 0.000019522 -0.000012945 0.000004065 10 1 0.000027489 0.000015675 0.000018530 11 1 -0.000009718 0.000019101 -0.000027043 12 1 0.000035813 -0.000015682 -0.000046820 13 6 0.000040767 0.000069958 -0.000049919 14 1 0.000014718 -0.000028202 0.000014527 15 1 -0.000005084 -0.000005938 -0.000007350 16 1 -0.000006372 0.000008879 0.000013524 17 1 -0.000070672 0.000035473 -0.000065708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696568 RMS 0.000726082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219609 RMS 0.000426367 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 37 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.20D-04 DEPred=-3.23D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.0735D+00 5.0571D-01 Trust test= 9.91D-01 RLast= 1.69D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00287 0.00333 0.01446 0.03738 Eigenvalues --- 0.04101 0.04429 0.04694 0.04792 0.05061 Eigenvalues --- 0.05311 0.05410 0.05450 0.05523 0.07857 Eigenvalues --- 0.10804 0.12098 0.12398 0.12551 0.13097 Eigenvalues --- 0.13946 0.15079 0.15570 0.15830 0.16227 Eigenvalues --- 0.17872 0.18394 0.21551 0.26315 0.27778 Eigenvalues --- 0.29300 0.29899 0.33172 0.33774 0.34313 Eigenvalues --- 0.34442 0.34528 0.34681 0.34803 0.34859 Eigenvalues --- 0.35136 0.35144 0.35365 0.355381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.65568665D-07 EMin= 2.71819682D-03 Quartic linear search produced a step of 0.01894. Iteration 1 RMS(Cart)= 0.00105578 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89568 0.00000 -0.00001 0.00019 0.00019 2.89587 R2 2.06640 -0.00004 0.00000 -0.00012 -0.00012 2.06628 R3 2.06526 0.00000 -0.00000 -0.00001 -0.00001 2.06524 R4 2.06951 -0.00001 0.00000 -0.00004 -0.00004 2.06947 R5 2.92098 0.00004 -0.00006 0.00013 0.00007 2.92105 R6 2.89617 -0.00005 0.00001 -0.00033 -0.00032 2.89584 R7 2.07418 0.00005 0.00000 0.00015 0.00016 2.07433 R8 2.89202 0.00004 -0.00001 0.00011 0.00011 2.89213 R9 2.06928 0.00001 0.00000 0.00007 0.00008 2.06936 R10 2.07044 -0.00002 0.00001 -0.00009 -0.00008 2.07036 R11 2.06523 -0.00003 0.00000 -0.00010 -0.00010 2.06513 R12 2.06591 0.00002 -0.00000 0.00005 0.00005 2.06596 R13 2.06690 0.00002 -0.00001 0.00009 0.00008 2.06699 R14 2.06587 -0.00002 -0.00000 -0.00004 -0.00004 2.06583 R15 2.06854 0.00000 -0.00000 0.00003 0.00003 2.06858 R16 2.06583 0.00001 -0.00001 0.00004 0.00003 2.06586 A1 1.94375 -0.00006 0.00001 -0.00035 -0.00034 1.94341 A2 1.93972 0.00001 0.00001 -0.00012 -0.00011 1.93961 A3 1.93911 -0.00003 0.00000 -0.00021 -0.00021 1.93890 A4 1.88295 0.00003 -0.00001 0.00034 0.00034 1.88329 A5 1.87651 0.00005 -0.00001 0.00036 0.00034 1.87685 A6 1.87891 0.00001 0.00000 0.00002 0.00002 1.87893 A7 1.95186 0.00021 -0.00019 -0.00034 -0.00053 1.95133 A8 1.94640 -0.00092 0.00056 -0.00007 0.00050 1.94690 A9 1.86558 0.00073 -0.00041 -0.00028 -0.00069 1.86489 A10 1.94993 0.00004 -0.00002 0.00016 0.00013 1.95007 A11 1.86947 0.00006 -0.00001 0.00051 0.00049 1.86996 A12 1.87514 -0.00005 0.00004 0.00005 0.00008 1.87523 A13 1.98537 0.00005 0.00002 0.00027 0.00029 1.98566 A14 1.90551 -0.00007 -0.00000 -0.00068 -0.00068 1.90483 A15 1.91017 0.00006 -0.00005 0.00061 0.00055 1.91072 A16 1.88917 0.00092 -0.00054 0.00005 -0.00049 1.88869 A17 1.92054 -0.00094 0.00056 -0.00013 0.00043 1.92097 A18 1.84787 -0.00001 0.00002 -0.00018 -0.00016 1.84771 A19 1.94431 0.00002 -0.00002 0.00025 0.00023 1.94455 A20 1.93401 0.00003 -0.00001 0.00007 0.00006 1.93407 A21 1.94967 -0.00002 0.00003 -0.00009 -0.00006 1.94961 A22 1.88011 -0.00001 -0.00001 0.00012 0.00012 1.88022 A23 1.87496 0.00001 -0.00002 0.00025 0.00023 1.87519 A24 1.87756 -0.00004 0.00001 -0.00061 -0.00060 1.87697 A25 1.94436 0.00002 -0.00001 0.00021 0.00020 1.94456 A26 1.93244 -0.00001 -0.00001 -0.00004 -0.00005 1.93239 A27 1.94632 0.00001 0.00003 0.00012 0.00014 1.94647 A28 1.88031 -0.00001 0.00000 -0.00026 -0.00025 1.88006 A29 1.87838 -0.00001 -0.00001 -0.00004 -0.00005 1.87833 A30 1.87910 0.00000 0.00000 -0.00001 -0.00001 1.87909 D1 -3.12925 -0.00038 0.00013 0.00038 0.00051 -3.12874 D2 0.95631 0.00012 -0.00013 0.00049 0.00035 0.95666 D3 -1.08841 0.00025 -0.00025 0.00064 0.00039 -1.08801 D4 -1.02925 -0.00037 0.00013 0.00050 0.00063 -1.02862 D5 3.05630 0.00013 -0.00013 0.00061 0.00048 3.05678 D6 1.01159 0.00026 -0.00025 0.00076 0.00051 1.01210 D7 1.06251 -0.00038 0.00014 0.00031 0.00044 1.06296 D8 -1.13512 0.00013 -0.00013 0.00042 0.00029 -1.13483 D9 3.10335 0.00025 -0.00024 0.00056 0.00033 3.10368 D10 2.51328 0.00222 0.00000 0.00000 -0.00000 2.51328 D11 0.40130 0.00106 0.00069 0.00024 0.00093 0.40222 D12 -1.61390 0.00107 0.00070 0.00049 0.00119 -1.61271 D13 -1.57421 0.00119 0.00059 -0.00023 0.00035 -1.57386 D14 2.59699 0.00003 0.00128 0.00000 0.00128 2.59827 D15 0.58180 0.00004 0.00129 0.00026 0.00154 0.58334 D16 0.47479 0.00119 0.00061 0.00022 0.00083 0.47561 D17 -1.63720 0.00003 0.00130 0.00045 0.00175 -1.63544 D18 2.63080 0.00004 0.00131 0.00071 0.00202 2.63282 D19 -1.04571 -0.00024 0.00006 0.00110 0.00116 -1.04455 D20 1.04644 -0.00025 0.00004 0.00089 0.00094 1.04738 D21 3.13837 -0.00025 0.00006 0.00093 0.00098 3.13935 D22 3.03878 0.00017 -0.00011 0.00149 0.00137 3.04015 D23 -1.15225 0.00016 -0.00012 0.00128 0.00115 -1.15110 D24 0.93968 0.00016 -0.00011 0.00131 0.00120 0.94088 D25 0.99320 0.00010 -0.00011 0.00076 0.00065 0.99385 D26 3.08536 0.00009 -0.00012 0.00055 0.00043 3.08579 D27 -1.10590 0.00009 -0.00010 0.00058 0.00048 -1.10542 D28 3.11008 -0.00040 0.00022 0.00162 0.00184 3.11192 D29 -1.08019 -0.00038 0.00020 0.00199 0.00218 -1.07801 D30 1.01308 -0.00042 0.00023 0.00120 0.00143 1.01451 D31 -1.05201 0.00020 -0.00017 0.00097 0.00081 -1.05121 D32 1.04090 0.00023 -0.00019 0.00134 0.00115 1.04205 D33 3.13417 0.00019 -0.00016 0.00055 0.00039 3.13457 D34 0.95972 0.00020 -0.00014 0.00072 0.00057 0.96030 D35 3.05264 0.00023 -0.00017 0.00109 0.00092 3.05356 D36 -1.13728 0.00019 -0.00013 0.00030 0.00016 -1.13712 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003087 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-3.837600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383724 -0.999168 -0.188917 2 6 0 0.178544 -0.211109 0.999004 3 6 0 1.666369 -0.542759 1.255411 4 6 0 2.494725 0.657381 1.719911 5 1 0 3.531376 0.373963 1.918123 6 1 0 2.503795 1.441389 0.958029 7 1 0 2.093121 1.094905 2.638436 8 1 0 -1.432429 -0.749414 -0.371734 9 1 0 0.176457 -0.787057 -1.103024 10 1 0 -0.328111 -2.077809 -0.008039 11 1 0 2.112030 -0.929862 0.333083 12 1 0 1.738726 -1.355131 1.986937 13 6 0 -0.671907 -0.408273 2.258430 14 1 0 -1.701363 -0.075878 2.100969 15 1 0 -0.702814 -1.464733 2.543354 16 1 0 -0.269164 0.152285 3.106176 17 1 0 0.125800 0.851651 0.729407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532429 0.000000 3 C 2.548975 1.545755 0.000000 4 C 3.830567 2.576563 1.530447 0.000000 5 H 4.653291 3.525418 2.181242 1.092822 0.000000 6 H 3.950895 2.852932 2.174065 1.093258 1.765531 7 H 4.302769 2.838840 2.185593 1.093802 1.762722 8 H 1.093426 2.182643 3.506117 4.666539 5.580751 9 H 1.092880 2.179505 2.800311 3.928070 4.661629 10 H 1.095114 2.180688 2.816138 4.293655 4.961545 11 H 2.550701 2.167585 1.095058 2.142215 2.495367 12 H 3.060366 2.172318 1.095588 2.166343 2.491605 13 C 2.534110 1.532415 2.547876 3.384255 4.288973 14 H 2.798610 2.183270 3.503508 4.276685 5.255222 15 H 2.789960 2.175634 2.849888 3.925007 4.658335 16 H 3.492364 2.184644 2.766714 3.133040 3.988072 17 H 2.128020 1.097690 2.143458 2.575004 3.638568 6 7 8 9 10 6 H 0.000000 7 H 1.764219 0.000000 8 H 4.696993 4.989202 0.000000 9 H 3.824973 4.605855 1.767686 0.000000 10 H 4.619278 4.788768 1.765340 1.766245 0.000000 11 H 2.483318 3.068337 3.618358 2.414382 2.718167 12 H 3.076443 2.559828 3.998305 3.508740 2.962095 13 C 3.898381 3.170067 2.759083 3.487488 2.835918 14 H 4.614300 4.007207 2.576866 3.781211 3.215815 15 H 4.608811 3.791838 3.088974 3.811619 2.650636 16 H 3.737061 2.586059 3.776520 4.335701 3.830812 17 H 2.460674 2.752074 2.490783 2.458808 3.054766 11 12 13 14 15 11 H 0.000000 12 H 1.747982 0.000000 13 C 3.424810 2.604112 0.000000 14 H 4.289135 3.672017 1.093189 0.000000 15 H 3.618665 2.506538 1.094644 1.766840 0.000000 16 H 3.811977 2.748931 1.093205 1.764566 1.766229 17 H 2.697401 3.008787 2.135803 2.465769 3.056573 16 17 16 H 0.000000 17 H 2.508812 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0135816 3.2669466 2.5444919 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3385122819 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.97D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000141 -0.000084 0.000010 Rot= 1.000000 0.000035 0.000031 0.000045 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831562123 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000692494 -0.001878642 0.001569488 2 6 0.000725988 0.002340734 -0.001170085 3 6 0.000512007 0.000108343 -0.002870432 4 6 -0.000531876 -0.000581049 0.002469858 5 1 -0.000004553 0.000001073 -0.000000904 6 1 -0.000004080 0.000002978 0.000000253 7 1 -0.000003761 0.000002152 0.000001516 8 1 0.000001465 -0.000000174 0.000004595 9 1 0.000000151 -0.000002939 0.000003757 10 1 0.000001006 -0.000003490 -0.000000511 11 1 0.000000203 0.000000101 0.000000027 12 1 0.000001131 0.000004008 -0.000001399 13 6 -0.000008648 0.000001941 -0.000001265 14 1 0.000003734 -0.000003967 0.000000147 15 1 0.000000680 -0.000001000 -0.000000082 16 1 0.000001483 0.000001609 -0.000003671 17 1 -0.000002435 0.000008322 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870432 RMS 0.000755135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279091 RMS 0.000436897 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 37 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.02D-07 DEPred=-3.84D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.49D-03 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00272 0.00283 0.00330 0.01452 0.03747 Eigenvalues --- 0.04099 0.04434 0.04694 0.04757 0.05029 Eigenvalues --- 0.05310 0.05409 0.05449 0.05520 0.07861 Eigenvalues --- 0.10792 0.12105 0.12404 0.12518 0.13126 Eigenvalues --- 0.13940 0.15075 0.15594 0.15769 0.16228 Eigenvalues --- 0.17801 0.18400 0.21608 0.26276 0.27733 Eigenvalues --- 0.29258 0.29904 0.33125 0.33728 0.34313 Eigenvalues --- 0.34425 0.34510 0.34681 0.34806 0.34859 Eigenvalues --- 0.35121 0.35146 0.35388 0.355201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.84761576D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10043 -0.10043 Iteration 1 RMS(Cart)= 0.00013855 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89587 -0.00000 0.00002 -0.00001 0.00001 2.89588 R2 2.06628 -0.00000 -0.00001 0.00000 -0.00001 2.06627 R3 2.06524 -0.00000 -0.00000 -0.00001 -0.00001 2.06523 R4 2.06947 0.00000 -0.00000 0.00001 0.00001 2.06947 R5 2.92105 0.00000 0.00001 -0.00001 0.00000 2.92106 R6 2.89584 -0.00000 -0.00003 0.00003 -0.00000 2.89584 R7 2.07433 0.00001 0.00002 0.00001 0.00003 2.07436 R8 2.89213 0.00000 0.00001 0.00000 0.00001 2.89214 R9 2.06936 0.00000 0.00001 -0.00001 0.00000 2.06936 R10 2.07036 -0.00000 -0.00001 -0.00000 -0.00001 2.07035 R11 2.06513 -0.00000 -0.00001 -0.00001 -0.00002 2.06512 R12 2.06596 0.00000 0.00001 0.00000 0.00001 2.06597 R13 2.06699 0.00000 0.00001 0.00000 0.00001 2.06700 R14 2.06583 -0.00000 -0.00000 -0.00001 -0.00001 2.06581 R15 2.06858 0.00000 0.00000 -0.00000 0.00000 2.06858 R16 2.06586 -0.00000 0.00000 -0.00001 -0.00000 2.06586 A1 1.94341 -0.00001 -0.00003 -0.00000 -0.00004 1.94337 A2 1.93961 0.00000 -0.00001 0.00002 0.00001 1.93962 A3 1.93890 0.00000 -0.00002 0.00002 0.00000 1.93890 A4 1.88329 0.00000 0.00003 0.00000 0.00004 1.88332 A5 1.87685 0.00000 0.00003 -0.00003 0.00000 1.87686 A6 1.87893 -0.00000 0.00000 -0.00002 -0.00001 1.87892 A7 1.95133 0.00029 -0.00005 0.00004 -0.00001 1.95131 A8 1.94690 -0.00101 0.00005 -0.00006 -0.00000 1.94690 A9 1.86489 0.00077 -0.00007 0.00006 -0.00001 1.86488 A10 1.95007 0.00005 0.00001 -0.00001 0.00001 1.95007 A11 1.86996 0.00000 0.00005 -0.00002 0.00003 1.86998 A12 1.87523 -0.00003 0.00001 -0.00002 -0.00001 1.87522 A13 1.98566 0.00002 0.00003 0.00005 0.00008 1.98573 A14 1.90483 -0.00003 -0.00007 0.00004 -0.00003 1.90480 A15 1.91072 0.00003 0.00006 -0.00005 0.00000 1.91073 A16 1.88869 0.00094 -0.00005 0.00003 -0.00002 1.88867 A17 1.92097 -0.00094 0.00004 -0.00008 -0.00003 1.92094 A18 1.84771 -0.00001 -0.00002 0.00001 -0.00000 1.84770 A19 1.94455 0.00000 0.00002 -0.00002 0.00000 1.94455 A20 1.93407 -0.00000 0.00001 -0.00001 -0.00000 1.93407 A21 1.94961 -0.00000 -0.00001 -0.00001 -0.00002 1.94959 A22 1.88022 0.00000 0.00001 0.00002 0.00003 1.88025 A23 1.87519 0.00000 0.00002 0.00000 0.00002 1.87522 A24 1.87697 -0.00000 -0.00006 0.00003 -0.00003 1.87693 A25 1.94456 0.00000 0.00002 -0.00001 0.00001 1.94457 A26 1.93239 -0.00000 -0.00001 0.00000 -0.00000 1.93239 A27 1.94647 -0.00001 0.00001 -0.00005 -0.00004 1.94643 A28 1.88006 -0.00000 -0.00003 0.00002 -0.00000 1.88006 A29 1.87833 0.00000 -0.00000 0.00002 0.00002 1.87835 A30 1.87909 0.00000 -0.00000 0.00002 0.00001 1.87911 D1 -3.12874 -0.00038 0.00005 -0.00008 -0.00003 -3.12877 D2 0.95666 0.00012 0.00004 -0.00006 -0.00003 0.95663 D3 -1.08801 0.00025 0.00004 -0.00005 -0.00001 -1.08802 D4 -1.02862 -0.00037 0.00006 -0.00007 -0.00000 -1.02862 D5 3.05678 0.00013 0.00005 -0.00005 0.00000 3.05678 D6 1.01210 0.00025 0.00005 -0.00003 0.00002 1.01212 D7 1.06296 -0.00037 0.00004 -0.00006 -0.00001 1.06294 D8 -1.13483 0.00013 0.00003 -0.00004 -0.00001 -1.13483 D9 3.10368 0.00025 0.00003 -0.00002 0.00001 3.10369 D10 2.51328 0.00228 -0.00000 0.00000 0.00000 2.51328 D11 0.40222 0.00109 0.00009 -0.00010 -0.00001 0.40221 D12 -1.61271 0.00109 0.00012 -0.00011 0.00001 -1.61269 D13 -1.57386 0.00120 0.00004 -0.00005 -0.00001 -1.57387 D14 2.59827 0.00000 0.00013 -0.00015 -0.00002 2.59825 D15 0.58334 0.00001 0.00015 -0.00015 0.00000 0.58334 D16 0.47561 0.00119 0.00008 -0.00008 -0.00000 0.47561 D17 -1.63544 0.00000 0.00018 -0.00018 -0.00001 -1.63545 D18 2.63282 0.00001 0.00020 -0.00019 0.00001 2.63283 D19 -1.04455 -0.00024 0.00012 0.00018 0.00029 -1.04426 D20 1.04738 -0.00024 0.00009 0.00020 0.00030 1.04768 D21 3.13935 -0.00024 0.00010 0.00019 0.00029 3.13964 D22 3.04015 0.00013 0.00014 0.00017 0.00031 3.04046 D23 -1.15110 0.00013 0.00012 0.00020 0.00031 -1.15079 D24 0.94088 0.00013 0.00012 0.00019 0.00031 0.94118 D25 0.99385 0.00011 0.00007 0.00021 0.00028 0.99413 D26 3.08579 0.00011 0.00004 0.00024 0.00028 3.08607 D27 -1.10542 0.00011 0.00005 0.00022 0.00027 -1.10515 D28 3.11192 -0.00044 0.00018 -0.00002 0.00017 3.11209 D29 -1.07801 -0.00043 0.00022 -0.00001 0.00020 -1.07780 D30 1.01451 -0.00044 0.00014 0.00000 0.00015 1.01465 D31 -1.05121 0.00021 0.00008 0.00009 0.00017 -1.05104 D32 1.04205 0.00021 0.00012 0.00009 0.00021 1.04226 D33 3.13457 0.00021 0.00004 0.00011 0.00015 3.13471 D34 0.96030 0.00022 0.00006 0.00008 0.00013 0.96043 D35 3.05356 0.00023 0.00009 0.00008 0.00017 3.05373 D36 -1.13712 0.00022 0.00002 0.00010 0.00011 -1.13700 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-3.652521D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5458 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5324 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0951 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0946 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3493 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1312 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.091 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.9044 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5357 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.655 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8028 -DE/DX = 0.0003 ! ! A8 A(1,2,13) 111.5493 -DE/DX = -0.001 ! ! A9 A(1,2,17) 106.8503 -DE/DX = 0.0008 ! ! A10 A(3,2,13) 111.7306 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.1406 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.4427 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7698 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.1386 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4763 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.2137 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 110.0637 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.8658 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4142 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.814 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7042 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7289 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4407 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5422 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.415 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7177 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.5243 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7195 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.6206 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.664 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.2635 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) 54.8127 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -62.3387 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -58.9357 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 175.1405 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 57.9891 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 60.903 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -65.0208 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 177.8278 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 144.0002 -DE/DX = 0.0023 ! ! D11 D(1,2,3,11) 23.0456 -DE/DX = 0.0011 ! ! D12 D(1,2,3,12) -92.4012 -DE/DX = 0.0011 ! ! D13 D(13,2,3,4) -90.1755 -DE/DX = 0.0012 ! ! D14 D(13,2,3,11) 148.8699 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 33.4231 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 27.2507 -DE/DX = 0.0012 ! ! D17 D(17,2,3,11) -93.7039 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 150.8493 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.8486 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 60.0104 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) 179.8718 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 174.1879 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -65.9531 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 53.9083 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 56.9436 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 176.8026 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -63.336 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 178.2998 -DE/DX = -0.0004 ! ! D29 D(2,3,4,6) -61.7652 -DE/DX = -0.0004 ! ! D30 D(2,3,4,7) 58.1269 -DE/DX = -0.0004 ! ! D31 D(11,3,4,5) -60.2297 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 59.7053 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) 179.5973 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 55.0209 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 174.9559 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -65.1521 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00972340 RMS(Int)= 0.00630134 Iteration 2 RMS(Cart)= 0.00006842 RMS(Int)= 0.00630122 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00630122 Iteration 1 RMS(Cart)= 0.00647830 RMS(Int)= 0.00420923 Iteration 2 RMS(Cart)= 0.00432002 RMS(Int)= 0.00465252 Iteration 3 RMS(Cart)= 0.00288218 RMS(Int)= 0.00535242 Iteration 4 RMS(Cart)= 0.00192354 RMS(Int)= 0.00593961 Iteration 5 RMS(Cart)= 0.00128404 RMS(Int)= 0.00637016 Iteration 6 RMS(Cart)= 0.00085728 RMS(Int)= 0.00667139 Iteration 7 RMS(Cart)= 0.00057242 RMS(Int)= 0.00687783 Iteration 8 RMS(Cart)= 0.00038223 RMS(Int)= 0.00701783 Iteration 9 RMS(Cart)= 0.00025525 RMS(Int)= 0.00711223 Iteration 10 RMS(Cart)= 0.00017046 RMS(Int)= 0.00717565 Iteration 11 RMS(Cart)= 0.00011384 RMS(Int)= 0.00721817 Iteration 12 RMS(Cart)= 0.00007602 RMS(Int)= 0.00724664 Iteration 13 RMS(Cart)= 0.00005077 RMS(Int)= 0.00726568 Iteration 14 RMS(Cart)= 0.00003391 RMS(Int)= 0.00727842 Iteration 15 RMS(Cart)= 0.00002264 RMS(Int)= 0.00728693 Iteration 16 RMS(Cart)= 0.00001512 RMS(Int)= 0.00729262 Iteration 17 RMS(Cart)= 0.00001010 RMS(Int)= 0.00729641 Iteration 18 RMS(Cart)= 0.00000675 RMS(Int)= 0.00729895 Iteration 19 RMS(Cart)= 0.00000450 RMS(Int)= 0.00730065 Iteration 20 RMS(Cart)= 0.00000301 RMS(Int)= 0.00730178 Iteration 21 RMS(Cart)= 0.00000201 RMS(Int)= 0.00730254 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00730304 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00730338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401503 -1.013919 -0.178226 2 6 0 0.188309 -0.199561 0.978279 3 6 0 1.676940 -0.531170 1.230023 4 6 0 2.495200 0.656095 1.743228 5 1 0 3.529341 0.368844 1.948862 6 1 0 2.514134 1.462763 1.005492 7 1 0 2.078405 1.064988 2.668215 8 1 0 -1.453674 -0.766404 -0.343372 9 1 0 0.138475 -0.824214 -1.109309 10 1 0 -0.343477 -2.088204 0.026425 11 1 0 2.119467 -0.915996 0.305234 12 1 0 1.752680 -1.345050 1.959519 13 6 0 -0.660296 -0.399056 2.238581 14 1 0 -1.691026 -0.070267 2.081933 15 1 0 -0.687317 -1.455485 2.524018 16 1 0 -0.258662 0.163279 3.085673 17 1 0 0.134437 0.863739 0.710981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532502 0.000000 3 C 2.556588 1.545757 0.000000 4 C 3.856401 2.576634 1.530531 0.000000 5 H 4.678470 3.525282 2.181317 1.092816 0.000000 6 H 4.004508 2.858937 2.174183 1.093310 1.765575 7 H 4.309759 2.833272 2.185701 1.093852 1.762754 8 H 1.093435 2.182701 3.511646 4.687325 5.601212 9 H 1.092923 2.179610 2.815178 3.985278 4.719510 10 H 1.095142 2.180779 2.820477 4.305425 4.973085 11 H 2.568776 2.166942 1.095060 2.163440 2.517950 12 H 3.052884 2.173070 1.095582 2.145390 2.468617 13 C 2.507187 1.532413 2.548984 3.363908 4.269270 14 H 2.767972 2.183270 3.504480 4.262255 5.240493 15 H 2.752961 2.175632 2.849297 3.898310 4.630247 16 H 3.472641 2.184615 2.769883 3.103028 3.960248 17 H 2.145582 1.097705 2.143476 2.584928 3.647279 6 7 8 9 10 6 H 0.000000 7 H 1.764294 0.000000 8 H 4.746801 4.989914 0.000000 9 H 3.917448 4.647806 1.767750 0.000000 10 H 4.661961 4.773593 1.765345 1.766307 0.000000 11 H 2.510900 3.083774 3.634612 2.435916 2.741878 12 H 3.061665 2.533106 3.989843 3.506370 2.946693 13 C 3.881222 3.135042 2.725963 3.468020 2.801291 14 H 4.603507 3.980093 2.534373 3.754935 3.180106 15 H 4.590357 3.744702 3.046976 3.779087 2.599333 16 H 3.701920 2.539534 3.748428 4.327902 3.799390 17 H 2.471542 2.765913 2.508212 2.482470 3.067733 11 12 13 14 15 11 H 0.000000 12 H 1.747935 0.000000 13 C 3.425221 2.606767 0.000000 14 H 4.288563 3.674121 1.093181 0.000000 15 H 3.618298 2.506878 1.094645 1.766834 0.000000 16 H 3.814599 2.754773 1.093204 1.764569 1.766238 17 H 2.696744 3.009369 2.135371 2.466615 3.056335 16 17 16 H 0.000000 17 H 2.506857 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1428009 3.2469984 2.5426442 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4350717582 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.59D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004519 0.002376 -0.008166 Rot= 1.000000 0.000360 0.000231 0.000145 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.831720246 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001760737 0.000132100 -0.000975256 2 6 -0.001617964 -0.000546216 0.001293909 3 6 -0.000844472 -0.001101886 0.000700641 4 6 -0.000049960 0.000252613 -0.000792730 5 1 -0.000062958 -0.000019529 -0.000066292 6 1 0.000272501 0.000405963 0.000166570 7 1 -0.000191425 -0.000402454 -0.000228604 8 1 0.000224737 0.000105361 0.000075008 9 1 -0.000157087 -0.000311069 -0.000495999 10 1 0.000185547 0.000301879 0.000282504 11 1 0.001321268 0.001805926 0.000210380 12 1 -0.001269662 -0.001639165 -0.001072968 13 6 0.001062729 0.001605663 0.002283265 14 1 0.000113346 0.000065218 -0.000044269 15 1 0.000103496 0.000079825 -0.000130509 16 1 -0.000313059 -0.000047391 0.000413590 17 1 -0.000537774 -0.000686838 -0.001619242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283265 RMS 0.000840965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002963397 RMS 0.000719531 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 38 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00283 0.00330 0.01446 0.03754 Eigenvalues --- 0.04095 0.04378 0.04699 0.04770 0.05026 Eigenvalues --- 0.05312 0.05407 0.05449 0.05521 0.07864 Eigenvalues --- 0.10819 0.12101 0.12418 0.12515 0.13141 Eigenvalues --- 0.13925 0.15062 0.15571 0.15771 0.16234 Eigenvalues --- 0.17818 0.18378 0.21599 0.26262 0.27733 Eigenvalues --- 0.29264 0.29896 0.33125 0.33726 0.34313 Eigenvalues --- 0.34425 0.34510 0.34681 0.34806 0.34860 Eigenvalues --- 0.35123 0.35146 0.35386 0.355201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.06127091D-04 EMin= 2.71910622D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02359826 RMS(Int)= 0.00033720 Iteration 2 RMS(Cart)= 0.00035055 RMS(Int)= 0.00007920 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007920 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89601 -0.00006 0.00000 -0.00024 -0.00024 2.89577 R2 2.06629 -0.00020 0.00000 -0.00010 -0.00010 2.06619 R3 2.06533 0.00029 0.00000 -0.00024 -0.00024 2.06508 R4 2.06952 -0.00023 0.00000 0.00012 0.00012 2.06964 R5 2.92106 -0.00082 0.00000 -0.00310 -0.00310 2.91795 R6 2.89584 0.00132 0.00000 0.00034 0.00034 2.89618 R7 2.07436 -0.00024 0.00000 0.00057 0.00057 2.07494 R8 2.89229 -0.00014 0.00000 -0.00008 -0.00008 2.89220 R9 2.06936 -0.00028 0.00000 0.00015 0.00015 2.06951 R10 2.07035 0.00042 0.00000 0.00040 0.00040 2.07075 R11 2.06512 -0.00007 0.00000 -0.00026 -0.00026 2.06487 R12 2.06606 0.00019 0.00000 0.00003 0.00003 2.06608 R13 2.06708 -0.00027 0.00000 -0.00028 -0.00028 2.06680 R14 2.06581 -0.00008 0.00000 -0.00028 -0.00028 2.06553 R15 2.06858 -0.00011 0.00000 0.00004 0.00004 2.06862 R16 2.06586 0.00018 0.00000 -0.00034 -0.00034 2.06551 A1 1.94339 -0.00023 0.00000 -0.00028 -0.00028 1.94311 A2 1.93962 0.00091 0.00000 0.00062 0.00062 1.94023 A3 1.93891 -0.00068 0.00000 -0.00008 -0.00008 1.93883 A4 1.88332 -0.00024 0.00000 0.00028 0.00028 1.88360 A5 1.87681 0.00033 0.00000 -0.00032 -0.00032 1.87649 A6 1.87894 -0.00010 0.00000 -0.00022 -0.00022 1.87872 A7 1.96011 -0.00183 0.00000 -0.01026 -0.01045 1.94966 A8 1.91595 0.00296 0.00000 0.02896 0.02903 1.94498 A9 1.88818 -0.00072 0.00000 -0.02092 -0.02103 1.86716 A10 1.95135 -0.00111 0.00000 -0.00084 -0.00083 1.95052 A11 1.86996 0.00123 0.00000 0.00023 0.00004 1.87001 A12 1.87464 -0.00056 0.00000 0.00155 0.00171 1.87635 A13 1.98566 -0.00024 0.00000 0.00243 0.00225 1.98791 A14 1.90395 0.00118 0.00000 -0.00042 -0.00059 1.90336 A15 1.91175 -0.00114 0.00000 -0.00275 -0.00299 1.90876 A16 1.91743 -0.00122 0.00000 -0.02799 -0.02794 1.88949 A17 1.89234 0.00144 0.00000 0.02811 0.02814 1.92049 A18 1.84764 -0.00001 0.00000 0.00063 0.00085 1.84849 A19 1.94455 -0.00009 0.00000 -0.00082 -0.00082 1.94373 A20 1.93408 0.00084 0.00000 -0.00003 -0.00003 1.93405 A21 1.94960 -0.00074 0.00000 0.00107 0.00107 1.95067 A22 1.88023 -0.00026 0.00000 0.00003 0.00003 1.88026 A23 1.87519 0.00028 0.00000 -0.00030 -0.00030 1.87489 A24 1.87696 -0.00003 0.00000 0.00004 0.00004 1.87700 A25 1.94457 -0.00022 0.00000 -0.00050 -0.00050 1.94407 A26 1.93239 -0.00031 0.00000 -0.00052 -0.00052 1.93187 A27 1.94643 0.00078 0.00000 0.00094 0.00094 1.94737 A28 1.88006 0.00017 0.00000 -0.00009 -0.00009 1.87997 A29 1.87835 -0.00025 0.00000 -0.00022 -0.00022 1.87813 A30 1.87911 -0.00018 0.00000 0.00040 0.00040 1.87950 D1 -3.14040 -0.00027 0.00000 0.00769 0.00761 -3.13280 D2 0.96043 0.00027 0.00000 -0.00558 -0.00564 0.95479 D3 -1.08023 -0.00029 0.00000 -0.01147 -0.01132 -1.09156 D4 -1.04025 -0.00011 0.00000 0.00827 0.00819 -1.03206 D5 3.06058 0.00042 0.00000 -0.00500 -0.00506 3.05553 D6 1.01992 -0.00013 0.00000 -0.01089 -0.01074 1.00918 D7 1.05135 -0.00008 0.00000 0.00834 0.00826 1.05961 D8 -1.13100 0.00046 0.00000 -0.00492 -0.00498 -1.13599 D9 3.11152 -0.00010 0.00000 -0.01081 -0.01067 3.10085 D10 2.58308 -0.00078 0.00000 0.00000 0.00001 2.58309 D11 0.43562 0.00009 0.00000 0.03492 0.03494 0.47057 D12 -1.57931 0.00007 0.00000 0.03592 0.03589 -1.54341 D13 -1.53732 0.00090 0.00000 0.02982 0.02978 -1.50754 D14 2.59840 0.00177 0.00000 0.06474 0.06471 2.66312 D15 0.58347 0.00176 0.00000 0.06574 0.06567 0.64914 D16 0.51216 0.00037 0.00000 0.03138 0.03142 0.54357 D17 -1.63530 0.00124 0.00000 0.06630 0.06635 -1.56895 D18 2.63295 0.00122 0.00000 0.06729 0.06730 2.70026 D19 -1.05153 -0.00040 0.00000 0.00803 0.00804 -1.04349 D20 1.04041 -0.00054 0.00000 0.00725 0.00725 1.04766 D21 3.13238 -0.00046 0.00000 0.00802 0.00803 3.14040 D22 3.04427 0.00056 0.00000 0.00037 0.00030 3.04457 D23 -1.14698 0.00042 0.00000 -0.00042 -0.00049 -1.14746 D24 0.94499 0.00050 0.00000 0.00036 0.00029 0.94528 D25 0.99760 0.00002 0.00000 -0.00039 -0.00033 0.99727 D26 3.08954 -0.00012 0.00000 -0.00118 -0.00112 3.08842 D27 -1.10168 -0.00004 0.00000 -0.00040 -0.00034 -1.10202 D28 3.09871 -0.00046 0.00000 0.01496 0.01499 3.11370 D29 -1.09119 -0.00028 0.00000 0.01443 0.01446 -1.07674 D30 1.00130 -0.00025 0.00000 0.01518 0.01521 1.01651 D31 -1.04440 -0.00001 0.00000 -0.00496 -0.00484 -1.04924 D32 1.04888 0.00017 0.00000 -0.00549 -0.00537 1.04351 D33 3.14138 0.00020 0.00000 -0.00474 -0.00463 3.13675 D34 0.96716 0.00012 0.00000 -0.00364 -0.00377 0.96338 D35 3.06044 0.00030 0.00000 -0.00417 -0.00430 3.05614 D36 -1.13025 0.00033 0.00000 -0.00342 -0.00356 -1.13380 Item Value Threshold Converged? Maximum Force 0.002619 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.074484 0.001800 NO RMS Displacement 0.023602 0.001200 NO Predicted change in Energy=-3.109821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392575 -1.022133 -0.183807 2 6 0 0.180833 -0.208203 0.981052 3 6 0 1.669494 -0.535451 1.228206 4 6 0 2.486183 0.648756 1.750759 5 1 0 3.524630 0.364696 1.937545 6 1 0 2.490127 1.467725 1.026444 7 1 0 2.079900 1.039508 2.688008 8 1 0 -1.444123 -0.779245 -0.359116 9 1 0 0.156133 -0.827944 -1.108689 10 1 0 -0.331843 -2.096722 0.018802 11 1 0 2.121015 -0.876581 0.290611 12 1 0 1.745482 -1.379568 1.922799 13 6 0 -0.657627 -0.381961 2.252127 14 1 0 -1.689288 -0.055999 2.096752 15 1 0 -0.682813 -1.432675 2.558168 16 1 0 -0.249854 0.196800 3.084867 17 1 0 0.125758 0.849377 0.691027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532375 0.000000 3 C 2.546128 1.544114 0.000000 4 C 3.849892 2.577105 1.530487 0.000000 5 H 4.665611 3.524780 2.180587 1.092680 0.000000 6 H 3.996758 2.853706 2.174135 1.093325 1.765496 7 H 4.314025 2.841996 2.186310 1.093703 1.762331 8 H 1.093380 2.182343 3.503375 4.683809 5.592116 9 H 1.092794 2.179841 2.799445 3.973188 4.695605 10 H 1.095208 2.180656 2.811685 4.298674 4.961102 11 H 2.562108 2.165120 1.095138 2.142904 2.494654 12 H 3.022720 2.169588 1.095795 2.166180 2.491594 13 C 2.532557 1.532593 2.547050 3.346235 4.260016 14 H 2.795680 2.182958 3.502237 4.248642 5.233286 15 H 2.787689 2.175434 2.847307 3.876442 4.617174 16 H 3.491475 2.185305 2.768985 3.077338 3.948578 17 H 2.129918 1.098008 2.142295 2.595167 3.652541 6 7 8 9 10 6 H 0.000000 7 H 1.764214 0.000000 8 H 4.737824 5.001156 0.000000 9 H 3.908506 4.647921 1.767782 0.000000 10 H 4.656623 4.772536 1.765144 1.766112 0.000000 11 H 2.484646 3.069300 3.625166 2.412710 2.753023 12 H 3.076528 2.559162 3.967506 3.467022 2.907713 13 C 3.851233 3.115224 2.755903 3.486573 2.834481 14 H 4.575457 3.969446 2.571863 3.778403 3.213267 15 H 4.563557 3.709600 3.084981 3.809905 2.648116 16 H 3.655114 2.509066 3.773588 4.335994 3.829846 17 H 2.466800 2.800492 2.493940 2.460347 3.056269 11 12 13 14 15 11 H 0.000000 12 H 1.748731 0.000000 13 C 3.437012 2.622711 0.000000 14 H 4.295802 3.685071 1.093031 0.000000 15 H 3.648632 2.510605 1.094667 1.766673 0.000000 16 H 3.818513 2.795837 1.093023 1.764157 1.766367 17 H 2.668392 3.018106 2.137035 2.467825 3.057411 16 17 16 H 0.000000 17 H 2.509465 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0553355 3.2749932 2.5449198 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4446529461 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.68D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000022 -0.005546 0.001457 Rot= 0.999999 0.000927 0.000486 0.000509 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832031495 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614889 -0.001807726 0.001541649 2 6 0.000614068 0.002252977 -0.001111344 3 6 0.000505592 0.000189893 -0.002554088 4 6 -0.000685972 -0.000585266 0.002244397 5 1 0.000045761 -0.000001129 -0.000001885 6 1 0.000026905 -0.000007301 0.000013687 7 1 0.000041366 -0.000010836 -0.000023269 8 1 0.000007212 0.000010876 -0.000029865 9 1 0.000014980 0.000026078 -0.000042067 10 1 0.000006874 0.000055337 0.000023453 11 1 0.000014156 0.000033920 -0.000012094 12 1 0.000007581 -0.000083196 -0.000041624 13 6 0.000150681 0.000020802 -0.000000263 14 1 -0.000054812 0.000026827 -0.000009766 15 1 -0.000012251 0.000005268 0.000006379 16 1 -0.000041809 -0.000020287 0.000041722 17 1 -0.000025444 -0.000106238 -0.000045022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554088 RMS 0.000706333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002087418 RMS 0.000401362 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 38 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.11D-04 DEPred=-3.11D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.0735D+00 4.8759D-01 Trust test= 1.00D+00 RLast= 1.63D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00283 0.00330 0.01460 0.03743 Eigenvalues --- 0.04100 0.04427 0.04691 0.04756 0.05031 Eigenvalues --- 0.05309 0.05408 0.05447 0.05522 0.07866 Eigenvalues --- 0.10828 0.12106 0.12404 0.12534 0.13098 Eigenvalues --- 0.13925 0.15055 0.15602 0.15774 0.16230 Eigenvalues --- 0.17772 0.18399 0.21573 0.26250 0.27704 Eigenvalues --- 0.29259 0.29906 0.33112 0.33729 0.34313 Eigenvalues --- 0.34424 0.34511 0.34679 0.34806 0.34860 Eigenvalues --- 0.35122 0.35145 0.35381 0.355221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.46951250D-07 EMin= 2.71835834D-03 Quartic linear search produced a step of 0.02797. Iteration 1 RMS(Cart)= 0.00111361 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89577 -0.00000 -0.00001 0.00012 0.00012 2.89589 R2 2.06619 0.00000 -0.00000 0.00002 0.00001 2.06620 R3 2.06508 0.00005 -0.00001 0.00010 0.00009 2.06517 R4 2.06964 -0.00005 0.00000 -0.00015 -0.00014 2.06950 R5 2.91795 -0.00000 -0.00009 0.00009 0.00001 2.91796 R6 2.89618 0.00001 0.00001 -0.00021 -0.00020 2.89598 R7 2.07494 -0.00009 0.00002 -0.00027 -0.00025 2.07468 R8 2.89220 -0.00001 -0.00000 -0.00006 -0.00006 2.89214 R9 2.06951 0.00001 0.00000 0.00004 0.00005 2.06956 R10 2.07075 0.00004 0.00001 0.00009 0.00010 2.07085 R11 2.06487 0.00004 -0.00001 0.00015 0.00015 2.06501 R12 2.06608 -0.00001 0.00000 -0.00005 -0.00005 2.06604 R13 2.06680 -0.00004 -0.00001 -0.00011 -0.00011 2.06669 R14 2.06553 0.00006 -0.00001 0.00021 0.00020 2.06573 R15 2.06862 -0.00000 0.00000 0.00001 0.00001 2.06863 R16 2.06551 0.00001 -0.00001 0.00001 0.00000 2.06552 A1 1.94311 0.00003 -0.00001 0.00022 0.00022 1.94332 A2 1.94023 -0.00001 0.00002 -0.00026 -0.00024 1.93999 A3 1.93883 -0.00005 -0.00000 -0.00022 -0.00022 1.93861 A4 1.88360 -0.00002 0.00001 -0.00018 -0.00017 1.88343 A5 1.87649 0.00002 -0.00001 0.00020 0.00019 1.87668 A6 1.87872 0.00003 -0.00001 0.00024 0.00024 1.87896 A7 1.94966 0.00020 -0.00029 -0.00032 -0.00062 1.94904 A8 1.94498 -0.00089 0.00081 -0.00035 0.00047 1.94545 A9 1.86716 0.00070 -0.00059 -0.00008 -0.00067 1.86649 A10 1.95052 0.00006 -0.00002 0.00036 0.00033 1.95085 A11 1.87001 0.00003 0.00000 0.00013 0.00012 1.87013 A12 1.87635 -0.00003 0.00005 0.00028 0.00034 1.87669 A13 1.98791 -0.00009 0.00006 -0.00043 -0.00037 1.98754 A14 1.90336 -0.00000 -0.00002 -0.00032 -0.00034 1.90302 A15 1.90876 0.00007 -0.00008 0.00058 0.00049 1.90925 A16 1.88949 0.00088 -0.00078 0.00006 -0.00072 1.88877 A17 1.92049 -0.00080 0.00079 0.00034 0.00113 1.92162 A18 1.84849 -0.00003 0.00002 -0.00024 -0.00021 1.84829 A19 1.94373 -0.00000 -0.00002 0.00001 -0.00001 1.94371 A20 1.93405 0.00002 -0.00000 -0.00006 -0.00006 1.93398 A21 1.95067 0.00003 0.00003 0.00045 0.00048 1.95114 A22 1.88026 -0.00002 0.00000 -0.00031 -0.00031 1.87995 A23 1.87489 -0.00002 -0.00001 -0.00018 -0.00019 1.87470 A24 1.87700 -0.00001 0.00000 0.00008 0.00008 1.87708 A25 1.94407 -0.00003 -0.00001 -0.00014 -0.00015 1.94392 A26 1.93187 0.00001 -0.00001 0.00011 0.00010 1.93197 A27 1.94737 0.00009 0.00003 0.00059 0.00062 1.94798 A28 1.87997 -0.00000 -0.00000 -0.00020 -0.00020 1.87977 A29 1.87813 -0.00003 -0.00001 -0.00023 -0.00023 1.87789 A30 1.87950 -0.00004 0.00001 -0.00018 -0.00017 1.87934 D1 -3.13280 -0.00033 0.00021 0.00087 0.00108 -3.13172 D2 0.95479 0.00013 -0.00016 0.00091 0.00075 0.95554 D3 -1.09156 0.00023 -0.00032 0.00080 0.00049 -1.09107 D4 -1.03206 -0.00034 0.00023 0.00062 0.00084 -1.03122 D5 3.05553 0.00012 -0.00014 0.00066 0.00051 3.05604 D6 1.00918 0.00022 -0.00030 0.00055 0.00025 1.00943 D7 1.05961 -0.00034 0.00023 0.00061 0.00084 1.06045 D8 -1.13599 0.00012 -0.00014 0.00065 0.00051 -1.13548 D9 3.10085 0.00023 -0.00030 0.00055 0.00025 3.10110 D10 2.58309 0.00209 0.00000 0.00000 -0.00000 2.58309 D11 0.47057 0.00102 0.00098 0.00044 0.00142 0.47198 D12 -1.54341 0.00102 0.00100 0.00058 0.00158 -1.54183 D13 -1.50754 0.00111 0.00083 -0.00043 0.00040 -1.50714 D14 2.66312 0.00004 0.00181 0.00001 0.00182 2.66493 D15 0.64914 0.00004 0.00184 0.00015 0.00199 0.65113 D16 0.54357 0.00112 0.00088 0.00019 0.00107 0.54464 D17 -1.56895 0.00005 0.00186 0.00063 0.00249 -1.56647 D18 2.70026 0.00005 0.00188 0.00077 0.00266 2.70291 D19 -1.04349 -0.00024 0.00022 -0.00123 -0.00101 -1.04450 D20 1.04766 -0.00025 0.00020 -0.00150 -0.00129 1.04637 D21 3.14040 -0.00024 0.00022 -0.00126 -0.00103 3.13937 D22 3.04457 0.00015 0.00001 -0.00082 -0.00081 3.04376 D23 -1.14746 0.00013 -0.00001 -0.00108 -0.00110 -1.14856 D24 0.94528 0.00015 0.00001 -0.00084 -0.00084 0.94445 D25 0.99727 0.00010 -0.00001 -0.00135 -0.00136 0.99592 D26 3.08842 0.00008 -0.00003 -0.00161 -0.00164 3.08678 D27 -1.10202 0.00009 -0.00001 -0.00137 -0.00138 -1.10340 D28 3.11370 -0.00038 0.00042 0.00143 0.00185 3.11555 D29 -1.07674 -0.00040 0.00040 0.00100 0.00141 -1.07533 D30 1.01651 -0.00038 0.00043 0.00135 0.00178 1.01829 D31 -1.04924 0.00019 -0.00014 0.00079 0.00065 -1.04859 D32 1.04351 0.00018 -0.00015 0.00036 0.00021 1.04372 D33 3.13675 0.00020 -0.00013 0.00071 0.00058 3.13734 D34 0.96338 0.00021 -0.00011 0.00072 0.00061 0.96399 D35 3.05614 0.00020 -0.00012 0.00029 0.00017 3.05630 D36 -1.13380 0.00022 -0.00010 0.00064 0.00054 -1.13326 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003515 0.001800 NO RMS Displacement 0.001114 0.001200 YES Predicted change in Energy=-4.906703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392113 -1.022484 -0.183616 2 6 0 0.180735 -0.208300 0.981422 3 6 0 1.669411 -0.535705 1.228297 4 6 0 2.485805 0.648667 1.750841 5 1 0 3.524855 0.365311 1.935789 6 1 0 2.488267 1.468158 1.027145 7 1 0 2.080931 1.038472 2.689023 8 1 0 -1.443398 -0.779291 -0.360114 9 1 0 0.157518 -0.828632 -1.108080 10 1 0 -0.331787 -2.096901 0.019614 11 1 0 2.120792 -0.875338 0.290061 12 1 0 1.745960 -1.380971 1.921514 13 6 0 -0.657800 -0.381445 2.252405 14 1 0 -1.689233 -0.054460 2.096919 15 1 0 -0.684232 -1.432195 2.558241 16 1 0 -0.249969 0.196603 3.085615 17 1 0 0.125689 0.848891 0.690480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532437 0.000000 3 C 2.545651 1.544117 0.000000 4 C 3.849323 2.576771 1.530453 0.000000 5 H 4.664814 3.524625 2.180606 1.092758 0.000000 6 H 3.995727 2.852596 2.174041 1.093301 1.765338 7 H 4.314573 2.842725 2.186572 1.093643 1.762221 8 H 1.093387 2.182558 3.503137 4.683357 5.591496 9 H 1.092843 2.179763 2.798265 3.971997 4.693569 10 H 1.095131 2.180497 2.811235 4.298153 4.960635 11 H 2.561389 2.164888 1.095163 2.142360 2.493796 12 H 3.021828 2.169991 1.095849 2.167011 2.492824 13 C 2.532927 1.532488 2.547254 3.345886 4.260574 14 H 2.796503 2.182838 3.502370 4.247953 5.233439 15 H 2.787647 2.175419 2.848172 3.876986 4.618970 16 H 3.492026 2.185654 2.769463 3.077409 3.949666 17 H 2.129368 1.097876 2.142296 2.595112 3.652256 6 7 8 9 10 6 H 0.000000 7 H 1.764197 0.000000 8 H 4.736403 5.002239 0.000000 9 H 3.907278 4.647965 1.767716 0.000000 10 H 4.655907 4.772579 1.765210 1.766244 0.000000 11 H 2.484010 3.069084 3.624280 2.410690 2.753271 12 H 3.077085 2.560270 3.967348 3.465064 2.906340 13 C 3.849679 3.115677 2.756938 3.486772 2.834507 14 H 4.573214 3.969789 2.573485 3.779133 3.213941 15 H 4.563009 3.710448 3.085355 3.809821 2.647769 16 H 3.654051 2.509806 3.774876 4.336384 3.829780 17 H 2.465484 2.802336 2.493343 2.459657 3.055657 11 12 13 14 15 11 H 0.000000 12 H 1.748658 0.000000 13 C 3.437339 2.624233 0.000000 14 H 4.295913 3.686591 1.093138 0.000000 15 H 3.650054 2.512743 1.094673 1.766635 0.000000 16 H 3.818991 2.797786 1.093025 1.764095 1.766264 17 H 2.667160 3.018777 2.137099 2.467398 3.057427 16 17 16 H 0.000000 17 H 2.510631 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0530005 3.2759335 2.5451722 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.4467685466 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.68D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000051 -0.000279 0.000114 Rot= 1.000000 0.000052 0.000022 0.000009 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.832031995 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650484 -0.001771642 0.001564706 2 6 0.000672407 0.002151609 -0.001203827 3 6 0.000507793 0.000270938 -0.002668221 4 6 -0.000543656 -0.000649987 0.002320257 5 1 0.000007702 -0.000001660 0.000001117 6 1 0.000003577 -0.000003266 0.000001373 7 1 0.000001728 -0.000003734 -0.000000025 8 1 0.000001077 0.000000310 -0.000006516 9 1 0.000001903 0.000004813 -0.000009941 10 1 -0.000002196 0.000003831 -0.000002236 11 1 -0.000005654 0.000002022 -0.000003649 12 1 0.000001457 0.000007844 -0.000003830 13 6 0.000008128 -0.000002149 0.000004482 14 1 -0.000003003 0.000002352 -0.000002678 15 1 0.000000345 0.000001128 -0.000000258 16 1 -0.000002817 -0.000001430 0.000004096 17 1 0.000001693 -0.000010978 0.000005150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668221 RMS 0.000715294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002170814 RMS 0.000416163 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 38 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.00D-07 DEPred=-4.91D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.63D-03 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00272 0.00283 0.00329 0.01444 0.03719 Eigenvalues --- 0.04101 0.04456 0.04695 0.04761 0.04993 Eigenvalues --- 0.05307 0.05408 0.05449 0.05525 0.07856 Eigenvalues --- 0.10843 0.12120 0.12375 0.12525 0.13181 Eigenvalues --- 0.13975 0.15069 0.15605 0.15682 0.16229 Eigenvalues --- 0.17824 0.18404 0.21659 0.26200 0.27729 Eigenvalues --- 0.29255 0.29919 0.33000 0.33723 0.34313 Eigenvalues --- 0.34382 0.34481 0.34667 0.34819 0.34855 Eigenvalues --- 0.35068 0.35152 0.35365 0.354541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.82333357D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01961 -0.01961 Iteration 1 RMS(Cart)= 0.00004176 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89589 0.00000 0.00000 -0.00000 0.00000 2.89589 R2 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R3 2.06517 0.00001 0.00000 0.00003 0.00003 2.06521 R4 2.06950 -0.00000 -0.00000 -0.00001 -0.00001 2.06949 R5 2.91796 -0.00000 0.00000 -0.00000 -0.00000 2.91795 R6 2.89598 0.00000 -0.00000 0.00003 0.00002 2.89601 R7 2.07468 -0.00001 -0.00000 -0.00003 -0.00004 2.07465 R8 2.89214 0.00000 -0.00000 0.00000 0.00000 2.89214 R9 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 R10 2.07085 -0.00001 0.00000 -0.00003 -0.00003 2.07083 R11 2.06501 0.00001 0.00000 0.00002 0.00002 2.06504 R12 2.06604 -0.00000 -0.00000 -0.00001 -0.00001 2.06603 R13 2.06669 -0.00000 -0.00000 -0.00001 -0.00001 2.06668 R14 2.06573 0.00000 0.00000 0.00001 0.00001 2.06574 R15 2.06863 -0.00000 0.00000 -0.00000 -0.00000 2.06863 R16 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A1 1.94332 0.00001 0.00000 0.00002 0.00003 1.94335 A2 1.93999 -0.00000 -0.00000 -0.00001 -0.00001 1.93998 A3 1.93861 0.00000 -0.00000 0.00004 0.00003 1.93864 A4 1.88343 -0.00001 -0.00000 -0.00006 -0.00007 1.88336 A5 1.87668 -0.00000 0.00000 -0.00000 0.00000 1.87668 A6 1.87896 0.00000 0.00000 0.00001 0.00001 1.87897 A7 1.94904 0.00029 -0.00001 0.00006 0.00005 1.94909 A8 1.94545 -0.00097 0.00001 -0.00003 -0.00002 1.94543 A9 1.86649 0.00073 -0.00001 0.00003 0.00002 1.86651 A10 1.95085 0.00004 0.00001 -0.00004 -0.00004 1.95081 A11 1.87013 -0.00000 0.00000 -0.00001 -0.00000 1.87013 A12 1.87669 -0.00002 0.00001 -0.00001 -0.00000 1.87669 A13 1.98754 0.00001 -0.00001 0.00001 0.00000 1.98754 A14 1.90302 -0.00003 -0.00001 -0.00006 -0.00007 1.90295 A15 1.90925 0.00004 0.00001 0.00003 0.00003 1.90929 A16 1.88877 0.00090 -0.00001 0.00002 0.00001 1.88877 A17 1.92162 -0.00089 0.00002 -0.00002 -0.00000 1.92162 A18 1.84829 -0.00001 -0.00000 0.00003 0.00003 1.84831 A19 1.94371 -0.00000 -0.00000 -0.00002 -0.00002 1.94370 A20 1.93398 0.00000 -0.00000 0.00002 0.00002 1.93400 A21 1.95114 -0.00000 0.00001 -0.00001 -0.00000 1.95114 A22 1.87995 -0.00000 -0.00001 -0.00002 -0.00002 1.87993 A23 1.87470 -0.00000 -0.00000 -0.00001 -0.00001 1.87469 A24 1.87708 0.00000 0.00000 0.00004 0.00004 1.87711 A25 1.94392 -0.00000 -0.00000 -0.00003 -0.00003 1.94389 A26 1.93197 -0.00000 0.00000 -0.00002 -0.00001 1.93196 A27 1.94798 0.00001 0.00001 0.00005 0.00006 1.94804 A28 1.87977 0.00000 -0.00000 0.00000 0.00000 1.87977 A29 1.87789 -0.00000 -0.00000 -0.00000 -0.00001 1.87789 A30 1.87934 -0.00000 -0.00000 -0.00001 -0.00001 1.87932 D1 -3.13172 -0.00035 0.00002 0.00006 0.00009 -3.13163 D2 0.95554 0.00012 0.00001 0.00010 0.00011 0.95565 D3 -1.09107 0.00024 0.00001 0.00011 0.00012 -1.09095 D4 -1.03122 -0.00036 0.00002 -0.00001 0.00001 -1.03121 D5 3.05604 0.00012 0.00001 0.00003 0.00004 3.05608 D6 1.00943 0.00024 0.00000 0.00004 0.00004 1.00948 D7 1.06045 -0.00036 0.00002 0.00003 0.00005 1.06050 D8 -1.13548 0.00012 0.00001 0.00006 0.00007 -1.13540 D9 3.10110 0.00024 0.00000 0.00007 0.00008 3.10118 D10 2.58309 0.00217 -0.00000 0.00000 -0.00000 2.58309 D11 0.47198 0.00104 0.00003 0.00001 0.00004 0.47202 D12 -1.54183 0.00104 0.00003 -0.00000 0.00003 -1.54180 D13 -1.50714 0.00114 0.00001 -0.00003 -0.00002 -1.50716 D14 2.66493 0.00000 0.00004 -0.00001 0.00002 2.66495 D15 0.65113 0.00001 0.00004 -0.00003 0.00001 0.65113 D16 0.54464 0.00113 0.00002 -0.00007 -0.00005 0.54460 D17 -1.56647 0.00000 0.00005 -0.00005 -0.00001 -1.56647 D18 2.70291 0.00000 0.00005 -0.00007 -0.00002 2.70289 D19 -1.04450 -0.00022 -0.00002 -0.00001 -0.00003 -1.04453 D20 1.04637 -0.00023 -0.00003 -0.00003 -0.00006 1.04631 D21 3.13937 -0.00023 -0.00002 -0.00002 -0.00004 3.13933 D22 3.04376 0.00012 -0.00002 -0.00003 -0.00005 3.04371 D23 -1.14856 0.00012 -0.00002 -0.00005 -0.00007 -1.14863 D24 0.94445 0.00012 -0.00002 -0.00004 -0.00006 0.94439 D25 0.99592 0.00011 -0.00003 0.00001 -0.00002 0.99590 D26 3.08678 0.00011 -0.00003 -0.00001 -0.00005 3.08674 D27 -1.10340 0.00011 -0.00003 -0.00000 -0.00003 -1.10343 D28 3.11555 -0.00041 0.00004 0.00001 0.00005 3.11560 D29 -1.07533 -0.00042 0.00003 -0.00001 0.00002 -1.07531 D30 1.01829 -0.00041 0.00003 0.00004 0.00008 1.01837 D31 -1.04859 0.00020 0.00001 -0.00004 -0.00003 -1.04862 D32 1.04372 0.00020 0.00000 -0.00007 -0.00006 1.04366 D33 3.13734 0.00020 0.00001 -0.00001 -0.00000 3.13733 D34 0.96399 0.00022 0.00001 -0.00001 0.00000 0.96400 D35 3.05630 0.00021 0.00000 -0.00003 -0.00003 3.05627 D36 -1.13326 0.00022 0.00001 0.00002 0.00003 -1.13323 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.077287D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5441 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5325 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3442 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1534 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0741 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.9125 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5258 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6564 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6718 -DE/DX = 0.0003 ! ! A8 A(1,2,13) 111.4662 -DE/DX = -0.001 ! ! A9 A(1,2,17) 106.9418 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 111.7755 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.1506 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.5264 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8775 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.0349 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3922 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.2185 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 110.1005 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.899 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3666 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8091 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7924 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7133 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4122 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5485 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3782 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.6938 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.6112 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7028 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5955 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.678 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.4343 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) 54.7483 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -62.5135 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -59.0845 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 175.0981 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 57.8363 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 60.7594 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -65.0579 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 177.6802 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 148.0002 -DE/DX = 0.0022 ! ! D11 D(1,2,3,11) 27.0425 -DE/DX = 0.001 ! ! D12 D(1,2,3,12) -88.3401 -DE/DX = 0.001 ! ! D13 D(13,2,3,4) -86.3528 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) 152.6895 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 37.3068 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 31.2058 -DE/DX = 0.0011 ! ! D17 D(17,2,3,11) -89.7519 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 154.8655 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.8454 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 59.9523 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) 179.8728 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 174.3946 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -65.8077 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 54.1128 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 57.0618 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 176.8595 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -63.22 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 178.5079 -DE/DX = -0.0004 ! ! D29 D(2,3,4,6) -61.6118 -DE/DX = -0.0004 ! ! D30 D(2,3,4,7) 58.3438 -DE/DX = -0.0004 ! ! D31 D(11,3,4,5) -60.0798 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 59.8006 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) 179.7561 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 55.2328 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 175.1132 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -64.9313 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00967643 RMS(Int)= 0.00630138 Iteration 2 RMS(Cart)= 0.00006865 RMS(Int)= 0.00630126 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00630126 Iteration 1 RMS(Cart)= 0.00644792 RMS(Int)= 0.00420948 Iteration 2 RMS(Cart)= 0.00430023 RMS(Int)= 0.00465278 Iteration 3 RMS(Cart)= 0.00286924 RMS(Int)= 0.00535273 Iteration 4 RMS(Cart)= 0.00191505 RMS(Int)= 0.00593999 Iteration 5 RMS(Cart)= 0.00127846 RMS(Int)= 0.00637062 Iteration 6 RMS(Cart)= 0.00085361 RMS(Int)= 0.00667193 Iteration 7 RMS(Cart)= 0.00057000 RMS(Int)= 0.00687843 Iteration 8 RMS(Cart)= 0.00038064 RMS(Int)= 0.00701848 Iteration 9 RMS(Cart)= 0.00025420 RMS(Int)= 0.00711291 Iteration 10 RMS(Cart)= 0.00016977 RMS(Int)= 0.00717636 Iteration 11 RMS(Cart)= 0.00011338 RMS(Int)= 0.00721890 Iteration 12 RMS(Cart)= 0.00007572 RMS(Int)= 0.00724738 Iteration 13 RMS(Cart)= 0.00005057 RMS(Int)= 0.00726644 Iteration 14 RMS(Cart)= 0.00003378 RMS(Int)= 0.00727918 Iteration 15 RMS(Cart)= 0.00002256 RMS(Int)= 0.00728770 Iteration 16 RMS(Cart)= 0.00001507 RMS(Int)= 0.00729339 Iteration 17 RMS(Cart)= 0.00001006 RMS(Int)= 0.00729719 Iteration 18 RMS(Cart)= 0.00000672 RMS(Int)= 0.00729973 Iteration 19 RMS(Cart)= 0.00000449 RMS(Int)= 0.00730143 Iteration 20 RMS(Cart)= 0.00000300 RMS(Int)= 0.00730256 Iteration 21 RMS(Cart)= 0.00000200 RMS(Int)= 0.00730332 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00730382 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00730416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409116 -1.036721 -0.172211 2 6 0 0.190383 -0.196503 0.960580 3 6 0 1.679975 -0.523071 1.202992 4 6 0 2.485629 0.646494 1.773575 5 1 0 3.522336 0.359486 1.965984 6 1 0 2.497509 1.487458 1.074979 7 1 0 2.065483 1.007121 2.716746 8 1 0 -1.463768 -0.795927 -0.331120 9 1 0 0.120156 -0.865392 -1.112937 10 1 0 -0.345626 -2.106226 0.054674 11 1 0 2.128423 -0.860125 0.262421 12 1 0 1.760212 -1.369688 1.894121 13 6 0 -0.646311 -0.372455 2.232407 14 1 0 -1.679099 -0.049331 2.077784 15 1 0 -0.668565 -1.423228 2.538491 16 1 0 -0.239885 0.207277 3.065133 17 1 0 0.133696 0.861211 0.671939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532508 0.000000 3 C 2.553296 1.544116 0.000000 4 C 3.872834 2.576772 1.530531 0.000000 5 H 4.688025 3.524467 2.180677 1.092774 0.000000 6 H 4.046656 2.858608 2.174161 1.093343 1.765356 7 H 4.318217 2.837045 2.186676 1.093684 1.762241 8 H 1.093401 2.182663 3.508714 4.701921 5.610071 9 H 1.092908 2.179867 2.813139 4.026564 4.749201 10 H 1.095148 2.180600 2.815684 4.306750 4.969303 11 H 2.580542 2.164213 1.095165 2.163581 2.516460 12 H 3.014395 2.170765 1.095836 2.146101 2.469876 13 C 2.505933 1.532501 2.548330 3.325331 4.240794 14 H 2.765913 2.182835 3.503294 4.233399 5.218673 15 H 2.750383 2.175419 2.847715 3.849387 4.590151 16 H 3.472257 2.185706 2.772515 3.047861 3.922448 17 H 2.146947 1.097856 2.142249 2.606011 3.661852 6 7 8 9 10 6 H 0.000000 7 H 1.764304 0.000000 8 H 4.783584 4.999608 0.000000 9 H 3.996835 4.685838 1.767733 0.000000 10 H 4.694572 4.753210 1.765209 1.766335 0.000000 11 H 2.511498 3.084523 3.641463 2.434086 2.777921 12 H 3.062333 2.533599 3.959160 3.462152 2.891471 13 C 3.831778 3.080851 2.723827 3.467245 2.799803 14 H 4.561950 3.942874 2.531124 3.752862 3.178355 15 H 4.542905 3.662430 3.043110 3.777061 2.596175 16 H 3.618411 2.464923 3.746845 4.328571 3.798203 17 H 2.478353 2.816793 2.510802 2.483370 3.068624 11 12 13 14 15 11 H 0.000000 12 H 1.748622 0.000000 13 C 3.437705 2.626836 0.000000 14 H 4.295364 3.688622 1.093146 0.000000 15 H 3.649757 2.513372 1.094672 1.766641 0.000000 16 H 3.821443 2.803298 1.093026 1.764099 1.766258 17 H 2.666391 3.019304 2.136681 2.468140 3.057172 16 17 16 H 0.000000 17 H 2.508899 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1824125 3.2575020 2.5439434 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5530431597 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.31D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004518 0.002524 -0.008195 Rot= 1.000000 0.000368 0.000234 0.000157 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.832163203 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001784816 0.000210879 -0.001090066 2 6 -0.001657130 -0.000708218 0.001399800 3 6 -0.000866719 -0.001163882 0.000859006 4 6 -0.000011530 0.000334718 -0.000904621 5 1 -0.000056816 -0.000016221 -0.000079488 6 1 0.000270952 0.000407630 0.000184421 7 1 -0.000175639 -0.000402567 -0.000259707 8 1 0.000227971 0.000117416 0.000060236 9 1 -0.000156917 -0.000323117 -0.000498621 10 1 0.000190829 0.000319751 0.000275053 11 1 0.001296610 0.001780074 0.000297947 12 1 -0.001243136 -0.001581218 -0.001139177 13 6 0.001070004 0.001653640 0.002245655 14 1 0.000114592 0.000059202 -0.000050190 15 1 0.000100561 0.000074727 -0.000126841 16 1 -0.000327435 -0.000048078 0.000406186 17 1 -0.000561012 -0.000714736 -0.001579591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245655 RMS 0.000856981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003003419 RMS 0.000722110 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 39 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00283 0.00329 0.01441 0.03725 Eigenvalues --- 0.04098 0.04401 0.04698 0.04775 0.04990 Eigenvalues --- 0.05309 0.05406 0.05449 0.05526 0.07860 Eigenvalues --- 0.10868 0.12117 0.12387 0.12526 0.13194 Eigenvalues --- 0.13961 0.15058 0.15582 0.15684 0.16234 Eigenvalues --- 0.17846 0.18373 0.21647 0.26187 0.27728 Eigenvalues --- 0.29260 0.29911 0.33001 0.33721 0.34313 Eigenvalues --- 0.34381 0.34481 0.34667 0.34819 0.34856 Eigenvalues --- 0.35071 0.35152 0.35364 0.354541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.89326593D-04 EMin= 2.72013165D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02327460 RMS(Int)= 0.00032834 Iteration 2 RMS(Cart)= 0.00033995 RMS(Int)= 0.00007573 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007573 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89602 -0.00005 0.00000 -0.00013 -0.00013 2.89589 R2 2.06623 -0.00020 0.00000 -0.00008 -0.00008 2.06615 R3 2.06530 0.00030 0.00000 0.00041 0.00041 2.06571 R4 2.06953 -0.00024 0.00000 -0.00023 -0.00023 2.06930 R5 2.91796 -0.00079 0.00000 -0.00296 -0.00296 2.91499 R6 2.89601 0.00133 0.00000 0.00072 0.00072 2.89672 R7 2.07465 -0.00024 0.00000 -0.00025 -0.00025 2.07439 R8 2.89228 -0.00013 0.00000 -0.00016 -0.00016 2.89213 R9 2.06956 -0.00027 0.00000 0.00016 0.00016 2.06972 R10 2.07083 0.00041 0.00000 0.00009 0.00009 2.07092 R11 2.06504 -0.00006 0.00000 0.00027 0.00027 2.06531 R12 2.06612 0.00020 0.00000 -0.00011 -0.00011 2.06601 R13 2.06676 -0.00029 0.00000 -0.00058 -0.00058 2.06619 R14 2.06575 -0.00008 0.00000 0.00004 0.00004 2.06579 R15 2.06863 -0.00011 0.00000 0.00000 0.00000 2.06863 R16 2.06552 0.00016 0.00000 -0.00034 -0.00034 2.06518 A1 1.94337 -0.00023 0.00000 0.00037 0.00037 1.94374 A2 1.93998 0.00092 0.00000 0.00052 0.00052 1.94051 A3 1.93865 -0.00068 0.00000 0.00018 0.00018 1.93883 A4 1.88336 -0.00025 0.00000 -0.00115 -0.00115 1.88220 A5 1.87664 0.00034 0.00000 -0.00012 -0.00012 1.87652 A6 1.87900 -0.00010 0.00000 0.00014 0.00014 1.87913 A7 1.95785 -0.00187 0.00000 -0.00999 -0.01016 1.94769 A8 1.91444 0.00300 0.00000 0.02813 0.02820 1.94264 A9 1.88986 -0.00076 0.00000 -0.02020 -0.02030 1.86957 A10 1.95209 -0.00106 0.00000 -0.00110 -0.00110 1.95099 A11 1.87009 0.00123 0.00000 0.00034 0.00016 1.87025 A12 1.87614 -0.00057 0.00000 0.00161 0.00176 1.87790 A13 1.98746 -0.00019 0.00000 0.00244 0.00226 1.98972 A14 1.90211 0.00116 0.00000 -0.00170 -0.00188 1.90023 A15 1.91032 -0.00115 0.00000 -0.00230 -0.00254 1.90779 A16 1.91751 -0.00129 0.00000 -0.02716 -0.02713 1.89038 A17 1.89305 0.00147 0.00000 0.02767 0.02770 1.92075 A18 1.84825 -0.00000 0.00000 0.00111 0.00132 1.84957 A19 1.94370 -0.00009 0.00000 -0.00119 -0.00119 1.94251 A20 1.93401 0.00084 0.00000 0.00064 0.00064 1.93465 A21 1.95115 -0.00073 0.00000 0.00104 0.00104 1.95219 A22 1.87991 -0.00026 0.00000 -0.00073 -0.00073 1.87918 A23 1.87466 0.00028 0.00000 -0.00056 -0.00056 1.87410 A24 1.87714 -0.00003 0.00000 0.00077 0.00077 1.87791 A25 1.94389 -0.00023 0.00000 -0.00115 -0.00115 1.94274 A26 1.93196 -0.00030 0.00000 -0.00075 -0.00075 1.93121 A27 1.94804 0.00079 0.00000 0.00246 0.00246 1.95050 A28 1.87977 0.00016 0.00000 -0.00022 -0.00022 1.87955 A29 1.87789 -0.00026 0.00000 -0.00051 -0.00051 1.87738 A30 1.87932 -0.00019 0.00000 0.00012 0.00012 1.87944 D1 3.13996 -0.00023 0.00000 0.01048 0.01041 -3.13282 D2 0.95941 0.00025 0.00000 -0.00190 -0.00195 0.95746 D3 -1.08316 -0.00030 0.00000 -0.00788 -0.00774 -1.09090 D4 -1.04279 -0.00007 0.00000 0.00962 0.00955 -1.03325 D5 3.05984 0.00040 0.00000 -0.00276 -0.00281 3.05703 D6 1.01727 -0.00015 0.00000 -0.00874 -0.00860 1.00867 D7 1.04894 -0.00004 0.00000 0.01027 0.01019 1.05913 D8 -1.13160 0.00044 0.00000 -0.00211 -0.00217 -1.13377 D9 3.10901 -0.00012 0.00000 -0.00809 -0.00796 3.10105 D10 2.65290 -0.00093 0.00000 0.00000 0.00001 2.65290 D11 0.50545 0.00001 0.00000 0.03482 0.03484 0.54029 D12 -1.50839 -0.00000 0.00000 0.03570 0.03568 -1.47271 D13 -1.47064 0.00082 0.00000 0.02868 0.02865 -1.44200 D14 2.66509 0.00175 0.00000 0.06350 0.06348 2.72857 D15 0.65126 0.00174 0.00000 0.06439 0.06432 0.71558 D16 0.58114 0.00029 0.00000 0.03023 0.03027 0.61141 D17 -1.56631 0.00123 0.00000 0.06505 0.06510 -1.50121 D18 2.70304 0.00122 0.00000 0.06594 0.06594 2.76898 D19 -1.05179 -0.00039 0.00000 0.00743 0.00743 -1.04436 D20 1.03905 -0.00053 0.00000 0.00590 0.00590 1.04495 D21 3.13207 -0.00044 0.00000 0.00718 0.00718 3.13925 D22 3.04752 0.00057 0.00000 0.00030 0.00023 3.04775 D23 -1.14483 0.00042 0.00000 -0.00123 -0.00130 -1.14612 D24 0.94820 0.00051 0.00000 0.00005 -0.00002 0.94818 D25 0.99937 0.00002 0.00000 -0.00049 -0.00043 0.99894 D26 3.09021 -0.00013 0.00000 -0.00202 -0.00196 3.08825 D27 -1.09995 -0.00004 0.00000 -0.00074 -0.00068 -1.10063 D28 3.10220 -0.00042 0.00000 0.01703 0.01705 3.11925 D29 -1.08873 -0.00025 0.00000 0.01575 0.01577 -1.07296 D30 1.00499 -0.00021 0.00000 0.01785 0.01788 1.02287 D31 -1.04197 -0.00001 0.00000 -0.00399 -0.00387 -1.04585 D32 1.05029 0.00016 0.00000 -0.00527 -0.00516 1.04513 D33 -3.13918 0.00020 0.00000 -0.00316 -0.00305 3.14096 D34 0.97075 0.00011 0.00000 -0.00191 -0.00205 0.96870 D35 3.06301 0.00028 0.00000 -0.00320 -0.00333 3.05968 D36 -1.12646 0.00031 0.00000 -0.00109 -0.00122 -1.12768 Item Value Threshold Converged? Maximum Force 0.002593 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.075101 0.001800 NO RMS Displacement 0.023278 0.001200 NO Predicted change in Energy=-3.022651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400405 -1.045283 -0.177245 2 6 0 0.183060 -0.204728 0.963549 3 6 0 1.672637 -0.527012 1.201774 4 6 0 2.477053 0.639171 1.780738 5 1 0 3.518656 0.356328 1.952581 6 1 0 2.473315 1.491979 1.096649 7 1 0 2.069343 0.980119 2.736250 8 1 0 -1.453748 -0.807617 -0.348760 9 1 0 0.138783 -0.870999 -1.112031 10 1 0 -0.336431 -2.114802 0.048855 11 1 0 2.128299 -0.820383 0.249999 12 1 0 1.753842 -1.401514 1.857220 13 6 0 -0.643655 -0.355423 2.245561 14 1 0 -1.677398 -0.034957 2.091638 15 1 0 -0.664298 -1.400395 2.571007 16 1 0 -0.232471 0.239413 3.064961 17 1 0 0.124850 0.846484 0.652807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532441 0.000000 3 C 2.543187 1.542548 0.000000 4 C 3.866632 2.577278 1.530447 0.000000 5 H 4.675436 3.524084 2.179859 1.092917 0.000000 6 H 4.039649 2.853383 2.174503 1.093285 1.764954 7 H 4.323235 2.846821 2.187107 1.093378 1.761749 8 H 1.093360 2.182836 3.501025 4.698846 5.601405 9 H 1.093125 2.180346 2.797271 4.014502 4.724587 10 H 1.095028 2.180578 2.808319 4.301102 4.959068 11 H 2.574386 2.161513 1.095249 2.143616 2.493296 12 H 2.984414 2.167556 1.095882 2.166398 2.492723 13 C 2.530823 1.532880 2.546398 3.308186 4.232879 14 H 2.792723 2.182364 3.500959 4.220257 5.212621 15 H 2.783637 2.175214 2.845849 3.827850 4.578824 16 H 3.491496 2.187660 2.772779 3.024988 3.914334 17 H 2.131586 1.097722 2.140911 2.616880 3.667095 6 7 8 9 10 6 H 0.000000 7 H 1.764508 0.000000 8 H 4.774848 5.012530 0.000000 9 H 3.988981 4.686466 1.767132 0.000000 10 H 4.690567 4.752723 1.765001 1.766502 0.000000 11 H 2.486538 3.070298 3.631768 2.411610 2.791214 12 H 3.077079 2.558204 3.937981 3.421449 2.854506 13 C 3.801105 3.063463 2.755219 3.485893 2.831134 14 H 4.533206 3.934968 2.569546 3.776371 3.208881 15 H 4.514883 3.628628 3.082151 3.806569 2.641803 16 H 3.572737 2.440295 3.773762 4.337983 3.827536 17 H 2.475671 2.853007 2.496229 2.462640 3.057246 11 12 13 14 15 11 H 0.000000 12 H 1.749597 0.000000 13 C 3.447055 2.644449 0.000000 14 H 4.300217 3.700789 1.093168 0.000000 15 H 3.677239 2.521288 1.094673 1.766519 0.000000 16 H 3.823665 2.845473 1.092849 1.763647 1.766192 17 H 2.637140 3.026172 2.138234 2.468861 3.057893 16 17 16 H 0.000000 17 H 2.512906 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0979078 3.2841566 2.5457209 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5557994218 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.38D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000093 -0.005565 0.001581 Rot= 0.999999 0.000950 0.000480 0.000509 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832465903 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421760 -0.001398890 0.001137977 2 6 0.000451938 0.001745293 -0.000683453 3 6 0.000407535 0.000434226 -0.002534362 4 6 -0.000303765 -0.000789624 0.002009713 5 1 -0.000100040 0.000022744 -0.000018168 6 1 -0.000051672 0.000044377 -0.000003563 7 1 0.000005918 0.000040118 0.000006340 8 1 -0.000007365 0.000018871 0.000086472 9 1 -0.000010784 -0.000059078 0.000133525 10 1 0.000036609 -0.000017527 0.000040470 11 1 0.000128729 -0.000004441 0.000052114 12 1 -0.000007793 -0.000142741 -0.000001503 13 6 -0.000087818 0.000034730 -0.000077566 14 1 0.000014836 -0.000031278 0.000027925 15 1 -0.000014396 -0.000015400 0.000019095 16 1 0.000012443 0.000010911 -0.000063153 17 1 -0.000052615 0.000107709 -0.000131864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534362 RMS 0.000607515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001860466 RMS 0.000360997 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 39 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.03D-04 DEPred=-3.02D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.0735D+00 4.7838D-01 Trust test= 1.00D+00 RLast= 1.59D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00282 0.00329 0.01463 0.03720 Eigenvalues --- 0.04102 0.04437 0.04688 0.04761 0.04985 Eigenvalues --- 0.05306 0.05405 0.05446 0.05527 0.07868 Eigenvalues --- 0.10789 0.12122 0.12379 0.12530 0.13126 Eigenvalues --- 0.13957 0.15028 0.15609 0.15699 0.16260 Eigenvalues --- 0.17739 0.18455 0.21645 0.26279 0.27691 Eigenvalues --- 0.29251 0.29927 0.33012 0.33721 0.34313 Eigenvalues --- 0.34388 0.34479 0.34668 0.34818 0.34855 Eigenvalues --- 0.35074 0.35159 0.35378 0.354421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.03464324D-06 EMin= 2.71925370D-03 Quartic linear search produced a step of 0.02843. Iteration 1 RMS(Cart)= 0.00207724 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89589 -0.00009 -0.00000 0.00006 0.00006 2.89595 R2 2.06615 -0.00000 -0.00000 -0.00001 -0.00002 2.06614 R3 2.06571 -0.00013 0.00001 -0.00044 -0.00043 2.06527 R4 2.06930 0.00003 -0.00001 0.00008 0.00007 2.06938 R5 2.91499 0.00008 -0.00008 0.00020 0.00012 2.91511 R6 2.89672 -0.00004 0.00002 -0.00049 -0.00046 2.89626 R7 2.07439 0.00014 -0.00001 0.00048 0.00047 2.07486 R8 2.89213 -0.00000 -0.00000 -0.00001 -0.00001 2.89211 R9 2.06972 0.00001 0.00000 0.00006 0.00006 2.06978 R10 2.07092 0.00011 0.00000 0.00033 0.00033 2.07125 R11 2.06531 -0.00010 0.00001 -0.00033 -0.00032 2.06500 R12 2.06601 0.00004 -0.00000 0.00012 0.00011 2.06612 R13 2.06619 0.00002 -0.00002 0.00010 0.00008 2.06627 R14 2.06579 -0.00003 0.00000 -0.00010 -0.00010 2.06569 R15 2.06863 0.00002 0.00000 0.00006 0.00006 2.06869 R16 2.06518 -0.00004 -0.00001 -0.00006 -0.00007 2.06511 A1 1.94374 -0.00009 0.00001 -0.00049 -0.00048 1.94326 A2 1.94051 0.00001 0.00001 -0.00002 -0.00000 1.94050 A3 1.93883 -0.00006 0.00001 -0.00055 -0.00055 1.93828 A4 1.88220 0.00008 -0.00003 0.00100 0.00097 1.88317 A5 1.87652 0.00006 -0.00000 0.00021 0.00021 1.87673 A6 1.87913 0.00001 0.00000 -0.00009 -0.00009 1.87905 A7 1.94769 0.00006 -0.00029 -0.00108 -0.00137 1.94632 A8 1.94264 -0.00081 0.00080 -0.00026 0.00054 1.94318 A9 1.86957 0.00065 -0.00058 -0.00046 -0.00105 1.86852 A10 1.95099 0.00018 -0.00003 0.00120 0.00117 1.95216 A11 1.87025 0.00004 0.00000 0.00028 0.00027 1.87053 A12 1.87790 -0.00006 0.00005 0.00033 0.00038 1.87828 A13 1.98972 -0.00001 0.00006 0.00015 0.00021 1.98993 A14 1.90023 0.00008 -0.00005 0.00079 0.00073 1.90096 A15 1.90779 -0.00000 -0.00007 0.00006 -0.00002 1.90777 A16 1.89038 0.00070 -0.00077 -0.00029 -0.00106 1.88932 A17 1.92075 -0.00072 0.00079 -0.00006 0.00072 1.92147 A18 1.84957 -0.00004 0.00004 -0.00070 -0.00066 1.84891 A19 1.94251 -0.00000 -0.00003 0.00010 0.00007 1.94257 A20 1.93465 -0.00002 0.00002 -0.00034 -0.00033 1.93432 A21 1.95219 0.00005 0.00003 0.00045 0.00048 1.95267 A22 1.87918 0.00002 -0.00002 0.00028 0.00025 1.87943 A23 1.87410 -0.00001 -0.00002 0.00003 0.00001 1.87411 A24 1.87791 -0.00003 0.00002 -0.00053 -0.00050 1.87740 A25 1.94274 0.00005 -0.00003 0.00033 0.00030 1.94303 A26 1.93121 0.00003 -0.00002 0.00043 0.00041 1.93162 A27 1.95050 -0.00009 0.00007 -0.00068 -0.00061 1.94989 A28 1.87955 -0.00003 -0.00001 -0.00016 -0.00017 1.87938 A29 1.87738 0.00001 -0.00001 0.00000 -0.00001 1.87737 A30 1.87944 0.00002 0.00000 0.00008 0.00008 1.87953 D1 -3.13282 -0.00029 0.00030 0.00024 0.00054 -3.13228 D2 0.95746 0.00005 -0.00006 -0.00032 -0.00038 0.95708 D3 -1.09090 0.00018 -0.00022 -0.00029 -0.00051 -1.09141 D4 -1.03325 -0.00024 0.00027 0.00117 0.00144 -1.03181 D5 3.05703 0.00010 -0.00008 0.00060 0.00052 3.05755 D6 1.00867 0.00022 -0.00024 0.00063 0.00039 1.00906 D7 1.05913 -0.00027 0.00029 0.00067 0.00096 1.06009 D8 -1.13377 0.00007 -0.00006 0.00011 0.00004 -1.13373 D9 3.10105 0.00020 -0.00023 0.00013 -0.00009 3.10096 D10 2.65290 0.00186 0.00000 0.00000 -0.00000 2.65290 D11 0.54029 0.00091 0.00099 -0.00030 0.00069 0.54098 D12 -1.47271 0.00091 0.00101 0.00007 0.00108 -1.47163 D13 -1.44200 0.00097 0.00081 -0.00025 0.00056 -1.44144 D14 2.72857 0.00002 0.00180 -0.00056 0.00125 2.72982 D15 0.71558 0.00002 0.00183 -0.00019 0.00164 0.71722 D16 0.61141 0.00102 0.00086 0.00099 0.00185 0.61325 D17 -1.50121 0.00007 0.00185 0.00069 0.00254 -1.49867 D18 2.76898 0.00007 0.00187 0.00105 0.00293 2.77191 D19 -1.04436 -0.00024 0.00021 0.00184 0.00205 -1.04231 D20 1.04495 -0.00022 0.00017 0.00214 0.00231 1.04726 D21 3.13925 -0.00023 0.00020 0.00208 0.00228 3.14154 D22 3.04775 0.00017 0.00001 0.00254 0.00255 3.05030 D23 -1.14612 0.00019 -0.00004 0.00284 0.00281 -1.14332 D24 0.94818 0.00018 -0.00000 0.00278 0.00278 0.95096 D25 0.99894 0.00006 -0.00001 0.00133 0.00132 1.00026 D26 3.08825 0.00007 -0.00006 0.00163 0.00157 3.08982 D27 -1.10063 0.00007 -0.00002 0.00157 0.00155 -1.09908 D28 3.11925 -0.00038 0.00048 0.00304 0.00352 3.12277 D29 -1.07296 -0.00037 0.00045 0.00322 0.00367 -1.06929 D30 1.02287 -0.00040 0.00051 0.00262 0.00313 1.02600 D31 -1.04585 0.00023 -0.00011 0.00393 0.00383 -1.04202 D32 1.04513 0.00024 -0.00015 0.00412 0.00397 1.04910 D33 3.14096 0.00021 -0.00009 0.00352 0.00344 -3.13879 D34 0.96870 0.00018 -0.00006 0.00290 0.00284 0.97154 D35 3.05968 0.00020 -0.00009 0.00308 0.00298 3.06266 D36 -1.12768 0.00017 -0.00003 0.00248 0.00245 -1.12523 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007492 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-1.237038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399640 -1.045259 -0.177123 2 6 0 0.182608 -0.204554 0.964222 3 6 0 1.672326 -0.527166 1.201534 4 6 0 2.477406 0.638374 1.780855 5 1 0 3.519702 0.356284 1.948616 6 1 0 2.470256 1.492823 1.098749 7 1 0 2.072561 0.977113 2.738418 8 1 0 -1.452917 -0.807642 -0.349061 9 1 0 0.140683 -0.871402 -1.111065 10 1 0 -0.335552 -2.114667 0.049658 11 1 0 2.128386 -0.819407 0.249563 12 1 0 1.753740 -1.402907 1.855588 13 6 0 -0.644720 -0.354719 2.245607 14 1 0 -1.678895 -0.036299 2.090724 15 1 0 -0.663910 -1.399119 2.573085 16 1 0 -0.234830 0.242391 3.063949 17 1 0 0.124230 0.846539 0.652237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532471 0.000000 3 C 2.542077 1.542612 0.000000 4 C 3.865965 2.577501 1.530441 0.000000 5 H 4.673792 3.524168 2.179774 1.092749 0.000000 6 H 4.038070 2.851757 2.174308 1.093345 1.765030 7 H 4.324598 2.848864 2.187477 1.093421 1.761656 8 H 1.093352 2.182515 3.500022 4.698398 5.600088 9 H 1.092896 2.180198 2.795092 4.012841 4.720872 10 H 1.095067 2.180241 2.806876 4.299885 4.957280 11 H 2.573710 2.162136 1.095283 2.142847 2.490942 12 H 2.982762 2.167726 1.096056 2.167050 2.494400 13 C 2.531113 1.532635 2.547259 3.309063 4.235108 14 H 2.792423 2.182318 3.501756 4.222089 5.215336 15 H 2.785444 2.175320 2.845954 3.827123 4.579739 16 H 3.491383 2.186977 2.774537 3.026443 3.918348 17 H 2.131003 1.097970 2.141353 2.618119 3.667449 6 7 8 9 10 6 H 0.000000 7 H 1.764266 0.000000 8 H 4.772796 5.014666 0.000000 9 H 3.987449 4.686969 1.767562 0.000000 10 H 4.689045 4.752636 1.765162 1.766291 0.000000 11 H 2.486845 3.070016 3.631008 2.409351 2.790816 12 H 3.077573 2.558424 3.936682 3.418403 2.851864 13 C 3.798918 3.065984 2.755109 3.485838 2.831112 14 H 4.531852 3.939535 2.568772 3.776204 3.207824 15 H 4.512205 3.627959 3.084042 3.807731 2.643391 16 H 3.569746 2.443326 3.772923 4.337313 3.827770 17 H 2.474045 2.857481 2.495256 2.461874 3.056672 11 12 13 14 15 11 H 0.000000 12 H 1.749328 0.000000 13 C 3.448224 2.646399 0.000000 14 H 4.300991 3.702147 1.093114 0.000000 15 H 3.678551 2.521874 1.094706 1.766393 0.000000 16 H 3.825308 2.849834 1.092810 1.763564 1.766242 17 H 2.637075 3.027105 2.138488 2.469799 3.058398 16 17 16 H 0.000000 17 H 2.512026 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0950276 3.2848692 2.5455903 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.5541713850 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.39D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000122 0.000029 0.000019 Rot= 1.000000 0.000031 0.000043 0.000074 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.832467173 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566706 -0.001513609 0.001398119 2 6 0.000581689 0.001815407 -0.001131485 3 6 0.000465301 0.000434716 -0.002379416 4 6 -0.000447492 -0.000700023 0.002080229 5 1 -0.000003720 0.000000526 -0.000002262 6 1 -0.000009217 0.000004071 -0.000005836 7 1 -0.000001842 0.000001701 -0.000002880 8 1 -0.000002266 -0.000012877 0.000004434 9 1 -0.000001199 -0.000005768 0.000013270 10 1 -0.000002513 -0.000018370 0.000004352 11 1 -0.000009472 -0.000000966 0.000010629 12 1 -0.000006908 -0.000016115 0.000006289 13 6 0.000006737 0.000006103 0.000008940 14 1 0.000000042 -0.000001213 -0.000009114 15 1 0.000003853 -0.000002677 -0.000002107 16 1 -0.000001686 0.000001615 -0.000004825 17 1 -0.000004600 0.000007480 0.000011664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379416 RMS 0.000635054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001951725 RMS 0.000374216 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 39 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-06 DEPred=-1.24D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 1.0735D+00 4.0725D-02 Trust test= 1.03D+00 RLast= 1.36D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00270 0.00274 0.00325 0.01476 0.03718 Eigenvalues --- 0.04093 0.04513 0.04712 0.04760 0.04917 Eigenvalues --- 0.05307 0.05403 0.05432 0.05514 0.07912 Eigenvalues --- 0.10721 0.12125 0.12358 0.12530 0.13133 Eigenvalues --- 0.13985 0.15005 0.15592 0.15809 0.16240 Eigenvalues --- 0.17671 0.18624 0.21819 0.26316 0.27855 Eigenvalues --- 0.29233 0.29936 0.33023 0.33753 0.34281 Eigenvalues --- 0.34332 0.34442 0.34669 0.34824 0.34849 Eigenvalues --- 0.35012 0.35145 0.35339 0.354071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.08923830D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13099 -0.13099 Iteration 1 RMS(Cart)= 0.00030603 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89595 0.00001 0.00001 0.00001 0.00002 2.89597 R2 2.06614 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R3 2.06527 -0.00001 -0.00006 0.00001 -0.00004 2.06523 R4 2.06938 0.00002 0.00001 0.00005 0.00006 2.06943 R5 2.91511 -0.00000 0.00002 -0.00002 -0.00000 2.91511 R6 2.89626 -0.00001 -0.00006 0.00004 -0.00002 2.89624 R7 2.07486 0.00000 0.00006 -0.00004 0.00003 2.07489 R8 2.89211 0.00001 -0.00000 0.00003 0.00003 2.89215 R9 2.06978 -0.00001 0.00001 -0.00004 -0.00004 2.06975 R10 2.07125 0.00002 0.00004 0.00001 0.00005 2.07130 R11 2.06500 -0.00000 -0.00004 0.00002 -0.00002 2.06498 R12 2.06612 0.00001 0.00001 0.00001 0.00003 2.06615 R13 2.06627 -0.00000 0.00001 -0.00002 -0.00001 2.06626 R14 2.06569 0.00000 -0.00001 0.00001 -0.00000 2.06568 R15 2.06869 0.00000 0.00001 -0.00000 0.00001 2.06870 R16 2.06511 -0.00000 -0.00001 -0.00000 -0.00001 2.06510 A1 1.94326 0.00001 -0.00006 0.00011 0.00005 1.94331 A2 1.94050 -0.00000 -0.00000 0.00002 0.00002 1.94052 A3 1.93828 -0.00000 -0.00007 0.00001 -0.00006 1.93822 A4 1.88317 0.00000 0.00013 -0.00002 0.00011 1.88327 A5 1.87673 -0.00001 0.00003 -0.00012 -0.00010 1.87663 A6 1.87905 -0.00000 -0.00001 -0.00001 -0.00002 1.87902 A7 1.94632 0.00025 -0.00018 0.00018 -0.00000 1.94632 A8 1.94318 -0.00087 0.00007 -0.00006 0.00002 1.94320 A9 1.86852 0.00066 -0.00014 0.00019 0.00006 1.86858 A10 1.95216 0.00003 0.00015 -0.00021 -0.00005 1.95211 A11 1.87053 0.00000 0.00004 0.00004 0.00008 1.87060 A12 1.87828 -0.00002 0.00005 -0.00014 -0.00009 1.87819 A13 1.98993 0.00003 0.00003 0.00012 0.00015 1.99008 A14 1.90096 -0.00003 0.00010 -0.00017 -0.00007 1.90089 A15 1.90777 0.00002 -0.00000 -0.00009 -0.00009 1.90767 A16 1.88932 0.00080 -0.00014 0.00013 -0.00001 1.88931 A17 1.92147 -0.00080 0.00009 -0.00004 0.00006 1.92153 A18 1.84891 -0.00000 -0.00009 0.00004 -0.00005 1.84886 A19 1.94257 0.00000 0.00001 0.00001 0.00002 1.94259 A20 1.93432 -0.00001 -0.00004 -0.00005 -0.00010 1.93423 A21 1.95267 0.00000 0.00006 -0.00004 0.00002 1.95269 A22 1.87943 0.00001 0.00003 0.00001 0.00004 1.87947 A23 1.87411 0.00000 0.00000 0.00005 0.00005 1.87417 A24 1.87740 0.00000 -0.00007 0.00003 -0.00004 1.87737 A25 1.94303 -0.00001 0.00004 -0.00010 -0.00006 1.94297 A26 1.93162 -0.00000 0.00005 -0.00007 -0.00002 1.93160 A27 1.94989 -0.00000 -0.00008 0.00006 -0.00002 1.94987 A28 1.87938 0.00001 -0.00002 0.00005 0.00003 1.87941 A29 1.87737 0.00001 -0.00000 0.00004 0.00004 1.87741 A30 1.87953 0.00000 0.00001 0.00003 0.00004 1.87957 D1 -3.13228 -0.00033 0.00007 -0.00037 -0.00030 -3.13259 D2 0.95708 0.00010 -0.00005 -0.00019 -0.00024 0.95684 D3 -1.09141 0.00021 -0.00007 -0.00011 -0.00018 -1.09159 D4 -1.03181 -0.00032 0.00019 -0.00031 -0.00012 -1.03193 D5 3.05755 0.00011 0.00007 -0.00013 -0.00006 3.05749 D6 1.00906 0.00022 0.00005 -0.00005 0.00000 1.00906 D7 1.06009 -0.00032 0.00013 -0.00030 -0.00017 1.05992 D8 -1.13373 0.00011 0.00001 -0.00012 -0.00012 -1.13385 D9 3.10096 0.00022 -0.00001 -0.00004 -0.00005 3.10091 D10 2.65290 0.00195 -0.00000 0.00000 -0.00000 2.65290 D11 0.54098 0.00093 0.00009 -0.00012 -0.00003 0.54094 D12 -1.47163 0.00094 0.00014 -0.00003 0.00011 -1.47152 D13 -1.44144 0.00102 0.00007 -0.00009 -0.00002 -1.44146 D14 2.72982 0.00000 0.00016 -0.00022 -0.00005 2.72977 D15 0.71722 0.00001 0.00021 -0.00012 0.00009 0.71731 D16 0.61325 0.00101 0.00024 -0.00035 -0.00011 0.61314 D17 -1.49867 -0.00001 0.00033 -0.00048 -0.00015 -1.49882 D18 2.77191 0.00001 0.00038 -0.00039 -0.00000 2.77191 D19 -1.04231 -0.00020 0.00027 0.00038 0.00065 -1.04166 D20 1.04726 -0.00020 0.00030 0.00033 0.00063 1.04789 D21 3.14154 -0.00020 0.00030 0.00036 0.00066 -3.14099 D22 3.05030 0.00011 0.00033 0.00035 0.00068 3.05098 D23 -1.14332 0.00011 0.00037 0.00029 0.00066 -1.14266 D24 0.95096 0.00011 0.00036 0.00032 0.00069 0.95165 D25 1.00026 0.00010 0.00017 0.00050 0.00067 1.00093 D26 3.08982 0.00010 0.00021 0.00045 0.00066 3.09048 D27 -1.09908 0.00010 0.00020 0.00048 0.00068 -1.09840 D28 3.12277 -0.00037 0.00046 -0.00002 0.00044 3.12321 D29 -1.06929 -0.00037 0.00048 -0.00004 0.00044 -1.06885 D30 1.02600 -0.00038 0.00041 -0.00007 0.00034 1.02634 D31 -1.04202 0.00018 0.00050 -0.00006 0.00044 -1.04158 D32 1.04910 0.00018 0.00052 -0.00008 0.00044 1.04954 D33 -3.13879 0.00018 0.00045 -0.00011 0.00034 -3.13845 D34 0.97154 0.00020 0.00037 0.00004 0.00041 0.97195 D35 3.06266 0.00020 0.00039 0.00002 0.00041 3.06307 D36 -1.12523 0.00019 0.00032 -0.00001 0.00031 -1.12492 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.746328D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5326 -DE/DX = 0.0 ! ! R7 R(2,17) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3406 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1826 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0552 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8976 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5286 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6614 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5158 -DE/DX = 0.0003 ! ! A8 A(1,2,13) 111.3359 -DE/DX = -0.0009 ! ! A9 A(1,2,17) 107.0583 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 111.8507 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.1734 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.6174 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0146 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9171 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3069 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.2502 -DE/DX = 0.0008 ! ! A17 A(4,3,12) 110.0923 -DE/DX = -0.0008 ! ! A18 A(11,3,12) 105.9346 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3013 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8286 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8799 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6834 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3787 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5673 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3276 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.6737 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.7203 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6807 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5654 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.689 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.4666 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) 54.8368 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -62.5334 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -59.1184 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 175.1849 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 57.8148 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 60.7386 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -64.958 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 177.6719 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 152.0002 -DE/DX = 0.002 ! ! D11 D(1,2,3,11) 30.9956 -DE/DX = 0.0009 ! ! D12 D(1,2,3,12) -84.3179 -DE/DX = 0.0009 ! ! D13 D(13,2,3,4) -82.5883 -DE/DX = 0.001 ! ! D14 D(13,2,3,11) 156.4072 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 41.0936 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 35.1368 -DE/DX = 0.001 ! ! D17 D(17,2,3,11) -85.8677 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 158.8187 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.7198 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 60.0033 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -180.0032 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 174.7695 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -65.5073 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 54.4861 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 57.3107 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.0338 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -62.9727 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 178.9216 -DE/DX = -0.0004 ! ! D29 D(2,3,4,6) -61.266 -DE/DX = -0.0004 ! ! D30 D(2,3,4,7) 58.7854 -DE/DX = -0.0004 ! ! D31 D(11,3,4,5) -59.7034 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 60.109 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) -179.8396 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 55.6651 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 175.4775 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -64.4711 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00962819 RMS(Int)= 0.00630149 Iteration 2 RMS(Cart)= 0.00006882 RMS(Int)= 0.00630137 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00630137 Iteration 1 RMS(Cart)= 0.00641666 RMS(Int)= 0.00420971 Iteration 2 RMS(Cart)= 0.00427984 RMS(Int)= 0.00465302 Iteration 3 RMS(Cart)= 0.00285588 RMS(Int)= 0.00535301 Iteration 4 RMS(Cart)= 0.00190628 RMS(Int)= 0.00594035 Iteration 5 RMS(Cart)= 0.00127269 RMS(Int)= 0.00637105 Iteration 6 RMS(Cart)= 0.00084980 RMS(Int)= 0.00667241 Iteration 7 RMS(Cart)= 0.00056749 RMS(Int)= 0.00687896 Iteration 8 RMS(Cart)= 0.00037898 RMS(Int)= 0.00701905 Iteration 9 RMS(Cart)= 0.00025311 RMS(Int)= 0.00711351 Iteration 10 RMS(Cart)= 0.00016904 RMS(Int)= 0.00717699 Iteration 11 RMS(Cart)= 0.00011290 RMS(Int)= 0.00721955 Iteration 12 RMS(Cart)= 0.00007541 RMS(Int)= 0.00724805 Iteration 13 RMS(Cart)= 0.00005036 RMS(Int)= 0.00726711 Iteration 14 RMS(Cart)= 0.00003364 RMS(Int)= 0.00727986 Iteration 15 RMS(Cart)= 0.00002247 RMS(Int)= 0.00728839 Iteration 16 RMS(Cart)= 0.00001501 RMS(Int)= 0.00729408 Iteration 17 RMS(Cart)= 0.00001002 RMS(Int)= 0.00729788 Iteration 18 RMS(Cart)= 0.00000669 RMS(Int)= 0.00730043 Iteration 19 RMS(Cart)= 0.00000447 RMS(Int)= 0.00730212 Iteration 20 RMS(Cart)= 0.00000299 RMS(Int)= 0.00730326 Iteration 21 RMS(Cart)= 0.00000199 RMS(Int)= 0.00730402 Iteration 22 RMS(Cart)= 0.00000133 RMS(Int)= 0.00730452 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00730486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415802 -1.058857 -0.165072 2 6 0 0.192040 -0.192405 0.943308 3 6 0 1.682763 -0.513470 1.176352 4 6 0 2.476823 0.635129 1.803029 5 1 0 3.517042 0.349650 1.977764 6 1 0 2.478170 1.509986 1.147163 7 1 0 2.056980 0.943951 2.764291 8 1 0 -1.472495 -0.824195 -0.319271 9 1 0 0.103982 -0.907538 -1.114494 10 1 0 -0.347470 -2.122798 0.085235 11 1 0 2.136049 -0.802899 0.222221 12 1 0 1.767982 -1.390539 1.828188 13 6 0 -0.633515 -0.345870 2.225432 14 1 0 -1.669331 -0.032535 2.071149 15 1 0 -0.647384 -1.390182 2.553470 16 1 0 -0.225854 0.253676 3.043099 17 1 0 0.131451 0.859276 0.633690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532553 0.000000 3 C 2.549675 1.542611 0.000000 4 C 3.887196 2.577629 1.530534 0.000000 5 H 4.694987 3.524140 2.179866 1.092742 0.000000 6 H 4.086072 2.857636 2.174373 1.093406 1.765087 7 H 4.325166 2.843464 2.187616 1.093464 1.761704 8 H 1.093364 2.182645 3.505580 4.714965 5.616917 9 H 1.092920 2.180303 2.809950 4.064743 4.774051 10 H 1.095122 2.180316 2.811107 4.305068 4.962773 11 H 2.593733 2.161445 1.095265 2.164026 2.513453 12 H 2.975233 2.168440 1.096085 2.146257 2.471809 13 C 2.504049 1.532623 2.548294 3.288615 4.215710 14 H 2.761405 2.182265 3.502641 4.208118 5.201274 15 H 2.748432 2.175299 2.845113 3.798121 4.549824 16 H 3.471482 2.186949 2.777783 2.997957 3.892740 17 H 2.148661 1.097984 2.141375 2.630279 3.678108 6 7 8 9 10 6 H 0.000000 7 H 1.764341 0.000000 8 H 4.817321 5.009181 0.000000 9 H 4.073853 4.720931 1.767655 0.000000 10 H 4.723246 4.729025 1.765128 1.766356 0.000000 11 H 2.514359 3.085427 3.649008 2.434554 2.815806 12 H 3.062876 2.531729 3.928488 3.414903 2.837116 13 C 3.780139 3.031958 2.721800 3.466191 2.796380 14 H 4.520496 3.913996 2.525783 3.749478 3.171809 15 H 4.489740 3.578577 3.042004 3.775110 2.592077 16 H 3.533360 2.401155 3.744523 4.329294 3.796233 17 H 2.488808 2.873029 2.512937 2.485666 3.069680 11 12 13 14 15 11 H 0.000000 12 H 1.749264 0.000000 13 C 3.448510 2.648835 0.000000 14 H 4.300339 3.703826 1.093113 0.000000 15 H 3.677925 2.521910 1.094710 1.766413 0.000000 16 H 3.827832 2.855668 1.092805 1.763584 1.766266 17 H 2.636389 3.027661 2.138035 2.470714 3.058138 16 17 16 H 0.000000 17 H 2.509915 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2237726 3.2678869 2.5449902 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6689285358 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.03D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004567 0.002779 -0.008238 Rot= 1.000000 0.000373 0.000246 0.000191 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.832548317 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001830427 0.000381894 -0.001306272 2 6 -0.001726095 -0.000965408 0.001574403 3 6 -0.000906697 -0.001252055 0.001135672 4 6 0.000066689 0.000466760 -0.001110588 5 1 -0.000052329 -0.000011964 -0.000092691 6 1 0.000266856 0.000409744 0.000202339 7 1 -0.000152184 -0.000406670 -0.000309562 8 1 0.000231207 0.000123822 0.000046041 9 1 -0.000156287 -0.000337665 -0.000496814 10 1 0.000196166 0.000331941 0.000268317 11 1 0.001275988 0.001744878 0.000387854 12 1 -0.001217530 -0.001525186 -0.001202740 13 6 0.001070735 0.001709298 0.002214537 14 1 0.000114940 0.000052726 -0.000058391 15 1 0.000098977 0.000069345 -0.000121736 16 1 -0.000353810 -0.000046890 0.000404328 17 1 -0.000587052 -0.000744569 -0.001534695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214537 RMS 0.000892511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003086854 RMS 0.000732564 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 40 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00270 0.00274 0.00325 0.01470 0.03725 Eigenvalues --- 0.04091 0.04467 0.04709 0.04774 0.04918 Eigenvalues --- 0.05308 0.05401 0.05432 0.05515 0.07915 Eigenvalues --- 0.10744 0.12123 0.12363 0.12539 0.13147 Eigenvalues --- 0.13967 0.14994 0.15571 0.15812 0.16246 Eigenvalues --- 0.17697 0.18592 0.21805 0.26308 0.27855 Eigenvalues --- 0.29239 0.29927 0.33024 0.33751 0.34280 Eigenvalues --- 0.34331 0.34442 0.34670 0.34824 0.34851 Eigenvalues --- 0.35012 0.35145 0.35338 0.354061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.82769546D-04 EMin= 2.70148629D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02447000 RMS(Int)= 0.00034993 Iteration 2 RMS(Cart)= 0.00036357 RMS(Int)= 0.00007592 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007592 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89610 -0.00004 0.00000 0.00016 0.00016 2.89626 R2 2.06616 -0.00020 0.00000 -0.00011 -0.00011 2.06605 R3 2.06532 0.00031 0.00000 -0.00025 -0.00025 2.06507 R4 2.06948 -0.00025 0.00000 0.00028 0.00028 2.06976 R5 2.91511 -0.00073 0.00000 -0.00265 -0.00265 2.91247 R6 2.89624 0.00136 0.00000 0.00032 0.00032 2.89656 R7 2.07489 -0.00025 0.00000 0.00028 0.00028 2.07517 R8 2.89229 -0.00013 0.00000 0.00005 0.00005 2.89234 R9 2.06975 -0.00027 0.00000 -0.00013 -0.00013 2.06962 R10 2.07130 0.00041 0.00000 0.00085 0.00085 2.07215 R11 2.06498 -0.00006 0.00000 -0.00011 -0.00011 2.06487 R12 2.06624 0.00021 0.00000 0.00024 0.00024 2.06648 R13 2.06635 -0.00033 0.00000 -0.00070 -0.00070 2.06565 R14 2.06568 -0.00009 0.00000 -0.00008 -0.00008 2.06560 R15 2.06870 -0.00010 0.00000 0.00011 0.00011 2.06881 R16 2.06510 0.00015 0.00000 -0.00050 -0.00050 2.06460 A1 1.94333 -0.00022 0.00000 0.00051 0.00051 1.94383 A2 1.94052 0.00092 0.00000 0.00090 0.00090 1.94142 A3 1.93822 -0.00069 0.00000 -0.00096 -0.00096 1.93726 A4 1.88327 -0.00026 0.00000 0.00033 0.00033 1.88360 A5 1.87659 0.00034 0.00000 -0.00066 -0.00066 1.87593 A6 1.87905 -0.00010 0.00000 -0.00016 -0.00016 1.87889 A7 1.95505 -0.00193 0.00000 -0.01129 -0.01146 1.94359 A8 1.91215 0.00309 0.00000 0.02785 0.02792 1.94007 A9 1.89199 -0.00083 0.00000 -0.01973 -0.01983 1.87216 A10 1.95338 -0.00100 0.00000 -0.00038 -0.00036 1.95302 A11 1.87054 0.00123 0.00000 0.00138 0.00120 1.87174 A12 1.87767 -0.00058 0.00000 0.00104 0.00118 1.87886 A13 1.98999 -0.00009 0.00000 0.00419 0.00402 1.99401 A14 1.90005 0.00113 0.00000 -0.00149 -0.00163 1.89842 A15 1.90871 -0.00118 0.00000 -0.00354 -0.00379 1.90491 A16 1.91802 -0.00142 0.00000 -0.02709 -0.02703 1.89098 A17 1.89301 0.00154 0.00000 0.02756 0.02759 1.92060 A18 1.84880 0.00000 0.00000 0.00020 0.00041 1.84920 A19 1.94259 -0.00010 0.00000 -0.00112 -0.00112 1.94148 A20 1.93424 0.00085 0.00000 -0.00001 -0.00001 1.93422 A21 1.95271 -0.00073 0.00000 0.00138 0.00138 1.95408 A22 1.87945 -0.00027 0.00000 -0.00031 -0.00031 1.87914 A23 1.87414 0.00028 0.00000 -0.00006 -0.00006 1.87408 A24 1.87739 -0.00004 0.00000 0.00010 0.00010 1.87749 A25 1.94297 -0.00025 0.00000 -0.00154 -0.00154 1.94144 A26 1.93160 -0.00030 0.00000 -0.00063 -0.00063 1.93097 A27 1.94987 0.00082 0.00000 0.00214 0.00214 1.95200 A28 1.87941 0.00016 0.00000 -0.00017 -0.00017 1.87924 A29 1.87741 -0.00026 0.00000 -0.00031 -0.00030 1.87710 A30 1.87957 -0.00020 0.00000 0.00051 0.00050 1.88007 D1 3.13906 -0.00016 0.00000 0.00902 0.00893 -3.13520 D2 0.96055 0.00023 0.00000 -0.00302 -0.00307 0.95748 D3 -1.08381 -0.00032 0.00000 -0.00851 -0.00837 -1.09218 D4 -1.04347 -0.00001 0.00000 0.01039 0.01030 -1.03316 D5 3.06121 0.00038 0.00000 -0.00165 -0.00169 3.05952 D6 1.01685 -0.00017 0.00000 -0.00713 -0.00700 1.00985 D7 1.04841 0.00002 0.00000 0.01015 0.01007 1.05848 D8 -1.13010 0.00040 0.00000 -0.00189 -0.00193 -1.13203 D9 3.10873 -0.00014 0.00000 -0.00737 -0.00723 3.10150 D10 2.72271 -0.00119 0.00000 0.00000 0.00001 2.72272 D11 0.57440 -0.00014 0.00000 0.03338 0.03339 0.60779 D12 -1.43808 -0.00013 0.00000 0.03588 0.03585 -1.40223 D13 -1.40498 0.00067 0.00000 0.02783 0.02780 -1.37717 D14 2.72990 0.00172 0.00000 0.06121 0.06118 2.79108 D15 0.71742 0.00173 0.00000 0.06371 0.06365 0.78106 D16 0.64967 0.00016 0.00000 0.02973 0.02977 0.67945 D17 -1.49864 0.00121 0.00000 0.06311 0.06316 -1.43548 D18 2.77206 0.00122 0.00000 0.06562 0.06562 2.83768 D19 -1.04892 -0.00036 0.00000 0.01401 0.01401 -1.03491 D20 1.04062 -0.00051 0.00000 0.01236 0.01237 1.05299 D21 3.13493 -0.00041 0.00000 0.01399 0.01400 -3.13425 D22 3.05479 0.00057 0.00000 0.00832 0.00825 3.06304 D23 -1.13885 0.00042 0.00000 0.00667 0.00661 -1.13224 D24 0.95545 0.00052 0.00000 0.00830 0.00824 0.96369 D25 1.00441 0.00000 0.00000 0.00621 0.00627 1.01068 D26 3.09396 -0.00015 0.00000 0.00456 0.00462 3.09858 D27 -1.09493 -0.00005 0.00000 0.00620 0.00625 -1.08867 D28 3.10977 -0.00036 0.00000 0.02241 0.02245 3.13222 D29 -1.08232 -0.00020 0.00000 0.02127 0.02131 -1.06101 D30 1.01292 -0.00015 0.00000 0.02232 0.02236 1.03528 D31 -1.03491 -0.00002 0.00000 0.00288 0.00298 -1.03193 D32 1.05619 0.00014 0.00000 0.00174 0.00184 1.05803 D33 -3.13176 0.00019 0.00000 0.00278 0.00289 -3.12887 D34 0.97872 0.00008 0.00000 0.00386 0.00372 0.98244 D35 3.06982 0.00024 0.00000 0.00272 0.00258 3.07240 D36 -1.11813 0.00028 0.00000 0.00377 0.00363 -1.11450 Item Value Threshold Converged? Maximum Force 0.002561 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.074735 0.001800 NO RMS Displacement 0.024471 0.001200 NO Predicted change in Energy=-2.988012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406659 -1.066713 -0.170091 2 6 0 0.183959 -0.199244 0.946887 3 6 0 1.674701 -0.516722 1.175422 4 6 0 2.470618 0.626101 1.810309 5 1 0 3.516246 0.345656 1.958530 6 1 0 2.452402 1.513929 1.172149 7 1 0 2.067992 0.912266 2.785429 8 1 0 -1.462517 -0.837165 -0.336788 9 1 0 0.123825 -0.913036 -1.113040 10 1 0 -0.336833 -2.130591 0.080715 11 1 0 2.134177 -0.763351 0.212349 12 1 0 1.759701 -1.420736 1.790177 13 6 0 -0.632437 -0.328097 2.237759 14 1 0 -1.670821 -0.024559 2.081468 15 1 0 -0.638531 -1.365127 2.588532 16 1 0 -0.225144 0.291872 3.039876 17 1 0 0.120753 0.845899 0.615872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532636 0.000000 3 C 2.538692 1.541211 0.000000 4 C 3.881537 2.579825 1.530559 0.000000 5 H 4.681345 3.524836 2.179045 1.092683 0.000000 6 H 4.078670 2.851585 2.174482 1.093534 1.764942 7 H 4.333054 2.857493 2.188334 1.093095 1.761320 8 H 1.093306 2.183037 3.497371 4.713886 5.608532 9 H 1.092786 2.180921 2.792730 4.052450 4.746300 10 H 1.095270 2.179811 2.801647 4.297979 4.950171 11 H 2.587303 2.158961 1.095196 2.144119 2.487802 12 H 2.942974 2.164749 1.096535 2.166876 2.496785 13 C 2.528690 1.532793 2.546964 3.274470 4.212301 14 H 2.784549 2.181284 3.500809 4.201000 5.201714 15 H 2.784389 2.175034 2.840372 3.773252 4.537163 16 H 3.490357 2.188416 2.781982 2.981724 3.894894 17 H 2.134008 1.098131 2.141165 2.645157 3.685423 6 7 8 9 10 6 H 0.000000 7 H 1.764212 0.000000 8 H 4.809483 5.027250 0.000000 9 H 4.066266 4.723301 1.767712 0.000000 10 H 4.717370 4.728386 1.764774 1.766266 0.000000 11 H 2.491683 3.071289 3.639122 2.412587 2.827112 12 H 3.077995 2.555087 3.904769 3.370833 2.796713 13 C 3.747641 3.021714 2.752540 3.484528 2.826518 14 H 4.493860 3.918153 2.559625 3.770282 3.196546 15 H 4.455219 3.542676 3.084671 3.806206 2.639337 16 H 3.485840 2.389163 3.769307 4.338236 3.825890 17 H 2.488432 2.916011 2.499402 2.466374 3.058639 11 12 13 14 15 11 H 0.000000 12 H 1.749837 0.000000 13 C 3.456282 2.667679 0.000000 14 H 4.303189 3.715191 1.093071 0.000000 15 H 3.700850 2.528236 1.094766 1.766313 0.000000 16 H 3.830771 2.904201 1.092539 1.763139 1.766423 17 H 2.608907 3.033608 2.139177 2.472935 3.058846 16 17 16 H 0.000000 17 H 2.510455 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1409605 3.2924518 2.5454052 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6541802793 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.11D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000501 -0.004540 0.001521 Rot= 0.999999 0.000913 0.000539 0.000686 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832845602 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403982 -0.001413838 0.001354642 2 6 0.000385217 0.001592063 -0.000782618 3 6 0.000391949 0.000258707 -0.001849854 4 6 -0.000535418 -0.000621644 0.001521753 5 1 -0.000005921 -0.000008588 -0.000005763 6 1 0.000029386 -0.000018520 0.000044344 7 1 0.000016561 -0.000022407 0.000030923 8 1 0.000033696 0.000082469 -0.000010886 9 1 0.000020527 0.000023727 -0.000065328 10 1 0.000021200 0.000112293 -0.000020755 11 1 0.000122245 0.000015956 -0.000059353 12 1 0.000039776 0.000089093 -0.000078271 13 6 -0.000064275 -0.000033265 -0.000048071 14 1 -0.000024412 -0.000004642 0.000041686 15 1 -0.000026262 0.000016478 0.000031924 16 1 -0.000005818 -0.000002025 0.000003934 17 1 0.000005529 -0.000065858 -0.000108308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849854 RMS 0.000524280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001574259 RMS 0.000305871 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 40 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-04 DEPred=-2.99D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.0735D+00 4.8202D-01 Trust test= 9.95D-01 RLast= 1.61D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00274 0.00325 0.01479 0.03720 Eigenvalues --- 0.04089 0.04496 0.04703 0.04756 0.04920 Eigenvalues --- 0.05303 0.05404 0.05426 0.05522 0.07938 Eigenvalues --- 0.10800 0.12127 0.12359 0.12551 0.13126 Eigenvalues --- 0.13970 0.14989 0.15591 0.15809 0.16212 Eigenvalues --- 0.17679 0.18672 0.21768 0.26371 0.27740 Eigenvalues --- 0.29236 0.29936 0.33024 0.33751 0.34283 Eigenvalues --- 0.34330 0.34444 0.34669 0.34824 0.34850 Eigenvalues --- 0.35011 0.35145 0.35335 0.354091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.52331181D-06 EMin= 2.70039230D-03 Quartic linear search produced a step of 0.02176. Iteration 1 RMS(Cart)= 0.00173676 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89626 -0.00011 0.00000 -0.00016 -0.00016 2.89611 R2 2.06605 -0.00001 -0.00000 -0.00005 -0.00006 2.06599 R3 2.06507 0.00007 -0.00001 0.00019 0.00019 2.06525 R4 2.06976 -0.00011 0.00001 -0.00033 -0.00033 2.06943 R5 2.91247 0.00006 -0.00006 0.00019 0.00013 2.91260 R6 2.89656 0.00009 0.00001 0.00005 0.00005 2.89661 R7 2.07517 -0.00003 0.00001 -0.00012 -0.00011 2.07505 R8 2.89234 -0.00010 0.00000 -0.00029 -0.00028 2.89205 R9 2.06962 0.00010 -0.00000 0.00030 0.00030 2.06992 R10 2.07215 -0.00011 0.00002 -0.00036 -0.00034 2.07181 R11 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R12 2.06648 -0.00004 0.00001 -0.00014 -0.00013 2.06635 R13 2.06565 0.00002 -0.00002 0.00007 0.00006 2.06571 R14 2.06560 0.00002 -0.00000 0.00007 0.00007 2.06567 R15 2.06881 -0.00001 0.00000 -0.00002 -0.00001 2.06879 R16 2.06460 -0.00000 -0.00001 0.00002 0.00000 2.06460 A1 1.94383 -0.00007 0.00001 -0.00047 -0.00046 1.94338 A2 1.94142 0.00001 0.00002 -0.00022 -0.00020 1.94123 A3 1.93726 -0.00000 -0.00002 0.00026 0.00024 1.93751 A4 1.88360 0.00000 0.00001 -0.00033 -0.00033 1.88327 A5 1.87593 0.00006 -0.00001 0.00066 0.00065 1.87658 A6 1.87889 0.00001 -0.00000 0.00013 0.00012 1.87901 A7 1.94359 0.00009 -0.00025 -0.00044 -0.00069 1.94290 A8 1.94007 -0.00071 0.00061 -0.00033 0.00028 1.94035 A9 1.87216 0.00053 -0.00043 -0.00060 -0.00103 1.87113 A10 1.95302 0.00015 -0.00001 0.00109 0.00108 1.95410 A11 1.87174 -0.00001 0.00003 -0.00032 -0.00030 1.87144 A12 1.87886 -0.00002 0.00003 0.00056 0.00059 1.87944 A13 1.99401 -0.00013 0.00009 -0.00064 -0.00055 1.99345 A14 1.89842 0.00007 -0.00004 0.00040 0.00037 1.89878 A15 1.90491 0.00010 -0.00008 0.00087 0.00079 1.90570 A16 1.89098 0.00064 -0.00059 -0.00017 -0.00076 1.89023 A17 1.92060 -0.00063 0.00060 -0.00038 0.00022 1.92082 A18 1.84920 -0.00003 0.00001 -0.00005 -0.00004 1.84916 A19 1.94148 -0.00003 -0.00002 -0.00029 -0.00031 1.94117 A20 1.93422 0.00006 -0.00000 0.00042 0.00042 1.93465 A21 1.95408 -0.00001 0.00003 0.00007 0.00010 1.95418 A22 1.87914 -0.00002 -0.00001 -0.00010 -0.00011 1.87903 A23 1.87408 -0.00000 -0.00000 -0.00025 -0.00025 1.87383 A24 1.87749 -0.00001 0.00000 0.00013 0.00013 1.87763 A25 1.94144 0.00006 -0.00003 0.00025 0.00022 1.94165 A26 1.93097 0.00005 -0.00001 0.00045 0.00044 1.93141 A27 1.95200 -0.00001 0.00005 -0.00009 -0.00004 1.95196 A28 1.87924 -0.00005 -0.00000 -0.00026 -0.00026 1.87897 A29 1.87710 -0.00003 -0.00001 -0.00021 -0.00022 1.87688 A30 1.88007 -0.00003 0.00001 -0.00018 -0.00017 1.87991 D1 -3.13520 -0.00018 0.00019 0.00291 0.00311 -3.13209 D2 0.95748 0.00009 -0.00007 0.00207 0.00200 0.95948 D3 -1.09218 0.00018 -0.00018 0.00193 0.00175 -1.09043 D4 -1.03316 -0.00022 0.00022 0.00202 0.00224 -1.03092 D5 3.05952 0.00005 -0.00004 0.00117 0.00114 3.06065 D6 1.00985 0.00014 -0.00015 0.00104 0.00089 1.01075 D7 1.05848 -0.00021 0.00022 0.00221 0.00243 1.06091 D8 -1.13203 0.00006 -0.00004 0.00136 0.00132 -1.13071 D9 3.10150 0.00015 -0.00016 0.00123 0.00108 3.10257 D10 2.72272 0.00157 0.00000 0.00000 -0.00000 2.72272 D11 0.60779 0.00079 0.00073 0.00035 0.00107 0.60886 D12 -1.40223 0.00073 0.00078 -0.00028 0.00050 -1.40173 D13 -1.37717 0.00082 0.00060 0.00006 0.00066 -1.37651 D14 2.79108 0.00003 0.00133 0.00040 0.00174 2.79282 D15 0.78106 -0.00002 0.00139 -0.00022 0.00116 0.78222 D16 0.67945 0.00088 0.00065 0.00115 0.00180 0.68125 D17 -1.43548 0.00010 0.00137 0.00150 0.00287 -1.43261 D18 2.83768 0.00004 0.00143 0.00087 0.00230 2.83998 D19 -1.03491 -0.00019 0.00030 0.00004 0.00034 -1.03457 D20 1.05299 -0.00018 0.00027 0.00017 0.00044 1.05344 D21 -3.13425 -0.00018 0.00030 0.00020 0.00050 -3.13375 D22 3.06304 0.00012 0.00018 0.00004 0.00022 3.06326 D23 -1.13224 0.00013 0.00014 0.00018 0.00032 -1.13193 D24 0.96369 0.00013 0.00018 0.00020 0.00038 0.96407 D25 1.01068 0.00005 0.00014 -0.00054 -0.00040 1.01028 D26 3.09858 0.00006 0.00010 -0.00040 -0.00030 3.09828 D27 -1.08867 0.00006 0.00014 -0.00038 -0.00024 -1.08891 D28 3.13222 -0.00031 0.00049 0.00230 0.00279 3.13501 D29 -1.06101 -0.00031 0.00046 0.00227 0.00273 -1.05827 D30 1.03528 -0.00028 0.00049 0.00277 0.00326 1.03854 D31 -1.03193 0.00016 0.00006 0.00228 0.00234 -1.02959 D32 1.05803 0.00016 0.00004 0.00224 0.00228 1.06031 D33 -3.12887 0.00019 0.00006 0.00275 0.00281 -3.12606 D34 0.98244 0.00014 0.00008 0.00191 0.00199 0.98443 D35 3.07240 0.00014 0.00006 0.00188 0.00193 3.07433 D36 -1.11450 0.00017 0.00008 0.00238 0.00246 -1.11204 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006114 0.001800 NO RMS Displacement 0.001737 0.001200 NO Predicted change in Energy=-8.840468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406161 -1.067066 -0.169690 2 6 0 0.183946 -0.199593 0.947443 3 6 0 1.674874 -0.517104 1.175193 4 6 0 2.470242 0.625869 1.810135 5 1 0 3.516625 0.346653 1.955295 6 1 0 2.449330 1.514916 1.173878 7 1 0 2.069762 0.909427 2.786934 8 1 0 -1.461270 -0.835493 -0.338131 9 1 0 0.125899 -0.914432 -1.112033 10 1 0 -0.338152 -2.130746 0.081699 11 1 0 2.134601 -0.762347 0.211703 12 1 0 1.761042 -1.421438 1.788989 13 6 0 -0.633084 -0.327672 2.238023 14 1 0 -1.671451 -0.024165 2.081299 15 1 0 -0.639622 -1.364356 2.589787 16 1 0 -0.226174 0.292840 3.039918 17 1 0 0.121024 0.845088 0.615114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532554 0.000000 3 C 2.538085 1.541282 0.000000 4 C 3.880648 2.579297 1.530408 0.000000 5 H 4.680002 3.524330 2.178688 1.092681 0.000000 6 H 4.077455 2.850049 2.174601 1.093465 1.764815 7 H 4.333398 2.858313 2.188295 1.093126 1.761180 8 H 1.093276 2.182614 3.496701 4.712474 5.606845 9 H 1.092884 2.180781 2.790806 4.050622 4.742980 10 H 1.095096 2.179782 2.802114 4.298080 4.950472 11 H 2.587235 2.159411 1.095356 2.143545 2.485957 12 H 2.942579 2.165257 1.096354 2.166767 2.497173 13 C 2.528889 1.532821 2.547973 3.274593 4.213638 14 H 2.784879 2.181491 3.501701 4.201153 5.202837 15 H 2.785247 2.175369 2.841797 3.773607 4.539221 16 H 3.490462 2.188411 2.783378 2.982270 3.897160 17 H 2.133114 1.098072 2.140959 2.644798 3.684376 6 7 8 9 10 6 H 0.000000 7 H 1.764267 0.000000 8 H 4.806599 5.027818 0.000000 9 H 4.065151 4.723029 1.767558 0.000000 10 H 4.717390 4.728529 1.765030 1.766284 0.000000 11 H 2.492140 3.070967 3.638400 2.410454 2.829121 12 H 3.078032 2.554238 3.905287 3.368483 2.797244 13 C 3.745506 3.022762 2.753243 3.484713 2.826268 14 H 4.491439 3.919972 2.560483 3.770996 3.195898 15 H 4.453834 3.542558 3.086666 3.806826 2.639837 16 H 3.483375 2.390711 3.769591 4.338221 3.825881 17 H 2.486342 2.918650 2.497336 2.465557 3.057934 11 12 13 14 15 11 H 0.000000 12 H 1.749793 0.000000 13 C 3.457600 2.670169 0.000000 14 H 4.304222 3.717503 1.093107 0.000000 15 H 3.703243 2.531349 1.094758 1.766166 0.000000 16 H 3.832164 2.907336 1.092541 1.763028 1.766312 17 H 2.607887 3.033939 2.139598 2.473513 3.059340 16 17 16 H 0.000000 17 H 2.511016 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1377285 3.2935199 2.5455358 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6551533228 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.11D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000016 -0.000433 0.000091 Rot= 1.000000 0.000056 0.000012 0.000010 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.832846524 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458910 -0.001306518 0.001258467 2 6 0.000461835 0.001466140 -0.000981480 3 6 0.000392884 0.000450852 -0.001938185 4 6 -0.000419467 -0.000655415 0.001697878 5 1 0.000015077 0.000005417 0.000007139 6 1 0.000006277 -0.000003150 0.000004020 7 1 0.000005701 -0.000004729 0.000007598 8 1 -0.000009720 0.000010519 -0.000010943 9 1 -0.000000068 0.000004692 -0.000009346 10 1 -0.000002180 0.000014467 -0.000008801 11 1 -0.000009329 0.000003762 -0.000004360 12 1 0.000008649 0.000014935 -0.000000358 13 6 -0.000008311 -0.000003210 -0.000022017 14 1 0.000007375 -0.000002072 0.000002707 15 1 0.000003768 0.000000385 0.000001048 16 1 0.000003619 0.000002654 0.000004808 17 1 0.000002803 0.000001272 -0.000008173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938185 RMS 0.000531966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001643467 RMS 0.000315143 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 40 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.22D-07 DEPred=-8.84D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.10D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00262 0.00273 0.00324 0.01442 0.03720 Eigenvalues --- 0.04074 0.04494 0.04672 0.04767 0.04885 Eigenvalues --- 0.05306 0.05388 0.05427 0.05497 0.07927 Eigenvalues --- 0.10733 0.12137 0.12333 0.12528 0.13160 Eigenvalues --- 0.14000 0.15045 0.15578 0.15835 0.16220 Eigenvalues --- 0.17687 0.18821 0.21902 0.26354 0.28585 Eigenvalues --- 0.29316 0.29936 0.33023 0.33927 0.34137 Eigenvalues --- 0.34337 0.34426 0.34673 0.34747 0.34905 Eigenvalues --- 0.35002 0.35166 0.35264 0.354091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.94818554D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13993 -0.13993 Iteration 1 RMS(Cart)= 0.00025305 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89611 0.00001 -0.00002 0.00005 0.00003 2.89613 R2 2.06599 0.00001 -0.00001 0.00004 0.00004 2.06603 R3 2.06525 0.00001 0.00003 0.00000 0.00003 2.06528 R4 2.06943 -0.00002 -0.00005 -0.00001 -0.00005 2.06938 R5 2.91260 0.00000 0.00002 0.00000 0.00002 2.91262 R6 2.89661 -0.00001 0.00001 -0.00006 -0.00005 2.89656 R7 2.07505 0.00000 -0.00002 0.00003 0.00001 2.07506 R8 2.89205 0.00002 -0.00004 0.00009 0.00005 2.89210 R9 2.06992 -0.00000 0.00004 -0.00003 0.00001 2.06993 R10 2.07181 -0.00001 -0.00005 -0.00000 -0.00005 2.07176 R11 2.06487 0.00001 -0.00000 0.00004 0.00004 2.06491 R12 2.06635 -0.00000 -0.00002 0.00000 -0.00002 2.06633 R13 2.06571 0.00000 0.00001 0.00000 0.00001 2.06572 R14 2.06567 -0.00001 0.00001 -0.00003 -0.00002 2.06565 R15 2.06879 0.00000 -0.00000 0.00000 0.00000 2.06879 R16 2.06460 0.00001 0.00000 0.00002 0.00002 2.06463 A1 1.94338 -0.00000 -0.00006 0.00002 -0.00005 1.94333 A2 1.94123 -0.00000 -0.00003 -0.00000 -0.00003 1.94119 A3 1.93751 0.00001 0.00003 0.00007 0.00011 1.93761 A4 1.88327 -0.00001 -0.00005 -0.00006 -0.00011 1.88316 A5 1.87658 0.00000 0.00009 -0.00002 0.00007 1.87665 A6 1.87901 -0.00000 0.00002 -0.00000 0.00001 1.87903 A7 1.94290 0.00023 -0.00010 0.00019 0.00009 1.94299 A8 1.94035 -0.00074 0.00004 -0.00005 -0.00001 1.94035 A9 1.87113 0.00055 -0.00014 0.00005 -0.00010 1.87103 A10 1.95410 0.00002 0.00015 -0.00016 -0.00001 1.95409 A11 1.87144 -0.00000 -0.00004 -0.00001 -0.00005 1.87139 A12 1.87944 -0.00001 0.00008 -0.00001 0.00007 1.87951 A13 1.99345 0.00000 -0.00008 0.00005 -0.00003 1.99343 A14 1.89878 -0.00003 0.00005 -0.00016 -0.00011 1.89868 A15 1.90570 0.00004 0.00011 0.00002 0.00013 1.90583 A16 1.89023 0.00068 -0.00011 0.00011 0.00001 1.89023 A17 1.92082 -0.00068 0.00003 -0.00009 -0.00006 1.92076 A18 1.84916 -0.00000 -0.00001 0.00007 0.00006 1.84923 A19 1.94117 0.00001 -0.00004 0.00009 0.00005 1.94121 A20 1.93465 0.00000 0.00006 -0.00000 0.00006 1.93470 A21 1.95418 -0.00000 0.00001 -0.00001 0.00000 1.95418 A22 1.87903 -0.00001 -0.00002 -0.00004 -0.00006 1.87897 A23 1.87383 -0.00001 -0.00004 -0.00006 -0.00009 1.87374 A24 1.87763 0.00000 0.00002 0.00002 0.00004 1.87767 A25 1.94165 0.00000 0.00003 0.00002 0.00005 1.94170 A26 1.93141 -0.00000 0.00006 -0.00007 -0.00001 1.93140 A27 1.95196 -0.00000 -0.00001 -0.00000 -0.00001 1.95195 A28 1.87897 0.00000 -0.00004 0.00005 0.00001 1.87898 A29 1.87688 -0.00000 -0.00003 0.00002 -0.00001 1.87688 A30 1.87991 -0.00000 -0.00002 -0.00002 -0.00004 1.87987 D1 -3.13209 -0.00026 0.00043 0.00009 0.00052 -3.13157 D2 0.95948 0.00010 0.00028 0.00019 0.00047 0.95995 D3 -1.09043 0.00018 0.00025 0.00021 0.00045 -1.08997 D4 -1.03092 -0.00027 0.00031 0.00001 0.00033 -1.03059 D5 3.06065 0.00009 0.00016 0.00012 0.00028 3.06093 D6 1.01075 0.00018 0.00012 0.00014 0.00026 1.01101 D7 1.06091 -0.00027 0.00034 0.00006 0.00040 1.06130 D8 -1.13071 0.00009 0.00018 0.00016 0.00035 -1.13036 D9 3.10257 0.00018 0.00015 0.00018 0.00033 3.10290 D10 2.72272 0.00164 -0.00000 0.00000 -0.00000 2.72272 D11 0.60886 0.00079 0.00015 -0.00006 0.00009 0.60895 D12 -1.40173 0.00079 0.00007 -0.00006 0.00001 -1.40173 D13 -1.37651 0.00086 0.00009 -0.00004 0.00005 -1.37646 D14 2.79282 0.00000 0.00024 -0.00010 0.00014 2.79296 D15 0.78222 0.00000 0.00016 -0.00010 0.00006 0.78228 D16 0.68125 0.00086 0.00025 -0.00015 0.00010 0.68135 D17 -1.43261 0.00000 0.00040 -0.00021 0.00019 -1.43242 D18 2.83998 0.00000 0.00032 -0.00022 0.00011 2.84009 D19 -1.03457 -0.00017 0.00005 0.00020 0.00025 -1.03432 D20 1.05344 -0.00016 0.00006 0.00022 0.00028 1.05372 D21 -3.13375 -0.00017 0.00007 0.00015 0.00022 -3.13353 D22 3.06326 0.00008 0.00003 0.00011 0.00014 3.06339 D23 -1.13193 0.00009 0.00004 0.00013 0.00018 -1.13175 D24 0.96407 0.00008 0.00005 0.00006 0.00011 0.96419 D25 1.01028 0.00008 -0.00006 0.00022 0.00016 1.01044 D26 3.09828 0.00008 -0.00004 0.00024 0.00020 3.09848 D27 -1.08891 0.00008 -0.00003 0.00017 0.00014 -1.08877 D28 3.13501 -0.00031 0.00039 0.00004 0.00043 3.13544 D29 -1.05827 -0.00031 0.00038 0.00004 0.00042 -1.05785 D30 1.03854 -0.00031 0.00046 0.00006 0.00052 1.03905 D31 -1.02959 0.00015 0.00033 -0.00005 0.00028 -1.02931 D32 1.06031 0.00015 0.00032 -0.00005 0.00027 1.06059 D33 -3.12606 0.00015 0.00039 -0.00003 0.00036 -3.12570 D34 0.98443 0.00016 0.00028 0.00004 0.00032 0.98475 D35 3.07433 0.00016 0.00027 0.00005 0.00032 3.07465 D36 -1.11204 0.00017 0.00034 0.00006 0.00041 -1.11163 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.317806D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5328 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0931 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3472 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2241 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0109 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.9035 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5202 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6595 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.32 -DE/DX = 0.0002 ! ! A8 A(1,2,13) 111.174 -DE/DX = -0.0007 ! ! A9 A(1,2,17) 107.2076 -DE/DX = 0.0005 ! ! A10 A(3,2,13) 111.9615 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.2259 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.6842 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2164 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7923 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.1886 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.302 -DE/DX = 0.0007 ! ! A17 A(4,3,12) 110.0547 -DE/DX = -0.0007 ! ! A18 A(11,3,12) 105.9493 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2207 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8471 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9664 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6605 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3624 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5801 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.2486 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.6614 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.839 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6572 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5376 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7107 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.4557 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) 54.9741 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -62.4769 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -59.0673 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 175.3625 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 57.9115 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 60.7855 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -64.7847 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 177.7643 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 156.0002 -DE/DX = 0.0016 ! ! D11 D(1,2,3,11) 34.8851 -DE/DX = 0.0008 ! ! D12 D(1,2,3,12) -80.3134 -DE/DX = 0.0008 ! ! D13 D(13,2,3,4) -78.8684 -DE/DX = 0.0009 ! ! D14 D(13,2,3,11) 160.0165 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 44.818 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 39.0325 -DE/DX = 0.0009 ! ! D17 D(17,2,3,11) -82.0826 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 162.7189 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.2762 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 60.3575 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -179.5507 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 175.5118 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -64.8545 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 55.2372 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 57.8846 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.5183 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -62.3899 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 179.6227 -DE/DX = -0.0003 ! ! D29 D(2,3,4,6) -60.6346 -DE/DX = -0.0003 ! ! D30 D(2,3,4,7) 59.5039 -DE/DX = -0.0003 ! ! D31 D(11,3,4,5) -58.9911 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 60.7516 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -179.1099 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 56.4037 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 176.1464 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -63.7151 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00957848 RMS(Int)= 0.00630161 Iteration 2 RMS(Cart)= 0.00006891 RMS(Int)= 0.00630149 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00630149 Iteration 1 RMS(Cart)= 0.00638451 RMS(Int)= 0.00420995 Iteration 2 RMS(Cart)= 0.00425890 RMS(Int)= 0.00465328 Iteration 3 RMS(Cart)= 0.00284218 RMS(Int)= 0.00535333 Iteration 4 RMS(Cart)= 0.00189729 RMS(Int)= 0.00594073 Iteration 5 RMS(Cart)= 0.00126678 RMS(Int)= 0.00637151 Iteration 6 RMS(Cart)= 0.00084591 RMS(Int)= 0.00667294 Iteration 7 RMS(Cart)= 0.00056492 RMS(Int)= 0.00687955 Iteration 8 RMS(Cart)= 0.00037729 RMS(Int)= 0.00701969 Iteration 9 RMS(Cart)= 0.00025199 RMS(Int)= 0.00711418 Iteration 10 RMS(Cart)= 0.00016831 RMS(Int)= 0.00717768 Iteration 11 RMS(Cart)= 0.00011242 RMS(Int)= 0.00722026 Iteration 12 RMS(Cart)= 0.00007509 RMS(Int)= 0.00724878 Iteration 13 RMS(Cart)= 0.00005015 RMS(Int)= 0.00726786 Iteration 14 RMS(Cart)= 0.00003350 RMS(Int)= 0.00728061 Iteration 15 RMS(Cart)= 0.00002238 RMS(Int)= 0.00728914 Iteration 16 RMS(Cart)= 0.00001495 RMS(Int)= 0.00729484 Iteration 17 RMS(Cart)= 0.00000998 RMS(Int)= 0.00729865 Iteration 18 RMS(Cart)= 0.00000667 RMS(Int)= 0.00730119 Iteration 19 RMS(Cart)= 0.00000445 RMS(Int)= 0.00730289 Iteration 20 RMS(Cart)= 0.00000297 RMS(Int)= 0.00730403 Iteration 21 RMS(Cart)= 0.00000199 RMS(Int)= 0.00730478 Iteration 22 RMS(Cart)= 0.00000133 RMS(Int)= 0.00730529 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00730563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421532 -1.080216 -0.156879 2 6 0 0.193252 -0.187320 0.926520 3 6 0 1.685317 -0.502474 1.150139 4 6 0 2.468964 0.621805 1.831575 5 1 0 3.513655 0.339898 1.983742 6 1 0 2.455825 1.529934 1.222577 7 1 0 2.053509 0.874674 2.810601 8 1 0 -1.479845 -0.851205 -0.308047 9 1 0 0.090205 -0.950488 -1.113868 10 1 0 -0.349041 -2.137774 0.117971 11 1 0 2.142392 -0.744453 0.184559 12 1 0 1.775903 -1.407878 1.761674 13 6 0 -0.622085 -0.319109 2.217767 14 1 0 -1.662070 -0.020806 2.061854 15 1 0 -0.623163 -1.355719 2.569815 16 1 0 -0.217587 0.303614 3.019185 17 1 0 0.127734 0.857898 0.596370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532637 0.000000 3 C 2.545760 1.541294 0.000000 4 C 3.899460 2.579278 1.530510 0.000000 5 H 4.699434 3.524309 2.178831 1.092706 0.000000 6 H 4.122495 2.855845 2.174767 1.093504 1.764813 7 H 4.330515 2.852744 2.188432 1.093178 1.761167 8 H 1.093309 2.182693 3.502309 4.726609 5.621927 9 H 1.092947 2.180878 2.805499 4.099540 4.793777 10 H 1.095092 2.179932 2.806811 4.300333 4.953825 11 H 2.608261 2.158715 1.095361 2.164710 2.508633 12 H 2.935461 2.166109 1.096329 2.145887 2.474635 13 C 2.501689 1.532795 2.549031 3.254082 4.194449 14 H 2.753917 2.181497 3.502603 4.187054 5.188867 15 H 2.747984 2.175340 2.841230 3.743908 4.509087 16 H 3.470441 2.188390 2.786424 2.954526 3.872419 17 H 2.150666 1.098077 2.140873 2.657599 3.695618 6 7 8 9 10 6 H 0.000000 7 H 1.764382 0.000000 8 H 4.847899 5.018885 0.000000 9 H 4.148208 4.752603 1.767559 0.000000 10 H 4.747579 4.700781 1.765069 1.766357 0.000000 11 H 2.519635 3.086352 3.657138 2.437177 2.855348 12 H 3.063276 2.527321 3.897887 3.364450 2.783863 13 C 3.725975 2.989209 2.720039 3.464937 2.791279 14 H 4.479535 3.894615 2.517776 3.744328 3.159791 15 H 4.429696 3.492449 3.044754 3.773941 2.588106 16 H 3.446562 2.351062 3.741306 4.330085 3.794034 17 H 2.502754 2.934572 2.514619 2.489293 3.070868 11 12 13 14 15 11 H 0.000000 12 H 1.749783 0.000000 13 C 3.457916 2.672786 0.000000 14 H 4.303700 3.719373 1.093097 0.000000 15 H 3.702889 2.532060 1.094760 1.766166 0.000000 16 H 3.834456 2.912823 1.092553 1.763026 1.766298 17 H 2.606907 3.034491 2.139276 2.474503 3.059155 16 17 16 H 0.000000 17 H 2.509285 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2646960 3.2781635 2.5457887 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7789542989 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.79D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004532 0.002798 -0.008252 Rot= 1.000000 0.000393 0.000249 0.000198 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.832858967 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001897395 0.000597309 -0.001597767 2 6 -0.001825489 -0.001286856 0.001821227 3 6 -0.000966060 -0.001414811 0.001496247 4 6 0.000162639 0.000657611 -0.001400590 5 1 -0.000040165 -0.000003320 -0.000100481 6 1 0.000265430 0.000408314 0.000221836 7 1 -0.000131786 -0.000405374 -0.000349366 8 1 0.000228847 0.000135489 0.000027930 9 1 -0.000156509 -0.000351384 -0.000496538 10 1 0.000199905 0.000351981 0.000258699 11 1 0.001255607 0.001707315 0.000478102 12 1 -0.001186561 -0.001463632 -0.001260699 13 6 0.001060543 0.001773549 0.002175725 14 1 0.000120505 0.000045030 -0.000062270 15 1 0.000099901 0.000064504 -0.000115289 16 1 -0.000369729 -0.000042165 0.000401277 17 1 -0.000614473 -0.000773562 -0.001498044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175725 RMS 0.000951150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003222251 RMS 0.000752997 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 41 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00262 0.00273 0.00324 0.01439 0.03727 Eigenvalues --- 0.04072 0.04450 0.04676 0.04781 0.04878 Eigenvalues --- 0.05308 0.05388 0.05425 0.05499 0.07927 Eigenvalues --- 0.10759 0.12135 0.12335 0.12536 0.13173 Eigenvalues --- 0.13986 0.15035 0.15562 0.15835 0.16226 Eigenvalues --- 0.17709 0.18781 0.21885 0.26349 0.28586 Eigenvalues --- 0.29321 0.29927 0.33024 0.33924 0.34137 Eigenvalues --- 0.34336 0.34426 0.34673 0.34748 0.34905 Eigenvalues --- 0.35003 0.35168 0.35262 0.354081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.70819874D-04 EMin= 2.62427541D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02518926 RMS(Int)= 0.00036841 Iteration 2 RMS(Cart)= 0.00038430 RMS(Int)= 0.00007454 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007454 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89626 -0.00002 0.00000 0.00035 0.00035 2.89662 R2 2.06605 -0.00020 0.00000 0.00018 0.00018 2.06624 R3 2.06537 0.00032 0.00000 0.00014 0.00014 2.06551 R4 2.06942 -0.00026 0.00000 -0.00039 -0.00039 2.06903 R5 2.91262 -0.00065 0.00000 -0.00211 -0.00211 2.91051 R6 2.89656 0.00138 0.00000 0.00003 0.00003 2.89659 R7 2.07507 -0.00025 0.00000 0.00028 0.00028 2.07535 R8 2.89224 -0.00011 0.00000 0.00028 0.00028 2.89252 R9 2.06993 -0.00027 0.00000 0.00004 0.00004 2.06997 R10 2.07176 0.00041 0.00000 0.00034 0.00034 2.07210 R11 2.06491 -0.00005 0.00000 0.00026 0.00026 2.06518 R12 2.06642 0.00021 0.00000 0.00009 0.00009 2.06651 R13 2.06581 -0.00036 0.00000 -0.00068 -0.00068 2.06512 R14 2.06565 -0.00009 0.00000 -0.00025 -0.00025 2.06540 R15 2.06880 -0.00010 0.00000 0.00012 0.00012 2.06892 R16 2.06463 0.00013 0.00000 -0.00033 -0.00033 2.06430 A1 1.94335 -0.00022 0.00000 -0.00004 -0.00004 1.94331 A2 1.94119 0.00092 0.00000 0.00069 0.00069 1.94189 A3 1.93762 -0.00070 0.00000 -0.00008 -0.00008 1.93753 A4 1.88315 -0.00026 0.00000 -0.00092 -0.00092 1.88223 A5 1.87661 0.00035 0.00000 0.00033 0.00033 1.87694 A6 1.87905 -0.00010 0.00000 -0.00001 -0.00001 1.87904 A7 1.95169 -0.00200 0.00000 -0.01096 -0.01115 1.94054 A8 1.90925 0.00322 0.00000 0.02730 0.02737 1.93662 A9 1.89450 -0.00094 0.00000 -0.02043 -0.02053 1.87397 A10 1.95534 -0.00096 0.00000 0.00026 0.00028 1.95562 A11 1.87131 0.00123 0.00000 0.00098 0.00078 1.87210 A12 1.87904 -0.00060 0.00000 0.00172 0.00186 1.88090 A13 1.99331 0.00001 0.00000 0.00406 0.00389 1.99720 A14 1.89782 0.00111 0.00000 -0.00196 -0.00210 1.89573 A15 1.90687 -0.00120 0.00000 -0.00245 -0.00269 1.90418 A16 1.91889 -0.00158 0.00000 -0.02640 -0.02636 1.89253 A17 1.89230 0.00164 0.00000 0.02601 0.02602 1.91832 A18 1.84917 0.00001 0.00000 0.00064 0.00083 1.85000 A19 1.94122 -0.00010 0.00000 -0.00096 -0.00096 1.94026 A20 1.93471 0.00085 0.00000 0.00107 0.00106 1.93578 A21 1.95419 -0.00073 0.00000 0.00120 0.00120 1.95539 A22 1.87895 -0.00027 0.00000 -0.00098 -0.00098 1.87796 A23 1.87371 0.00028 0.00000 -0.00095 -0.00095 1.87276 A24 1.87769 -0.00004 0.00000 0.00054 0.00053 1.87822 A25 1.94170 -0.00025 0.00000 -0.00107 -0.00107 1.94064 A26 1.93140 -0.00029 0.00000 -0.00051 -0.00052 1.93088 A27 1.95195 0.00084 0.00000 0.00220 0.00220 1.95415 A28 1.87898 0.00016 0.00000 -0.00023 -0.00023 1.87875 A29 1.87688 -0.00027 0.00000 -0.00053 -0.00053 1.87635 A30 1.87987 -0.00020 0.00000 0.00009 0.00009 1.87996 D1 3.14013 -0.00009 0.00000 0.01505 0.01497 -3.12809 D2 0.96361 0.00020 0.00000 0.00250 0.00245 0.96606 D3 -1.08219 -0.00035 0.00000 -0.00318 -0.00304 -1.08524 D4 -1.04207 0.00006 0.00000 0.01433 0.01424 -1.02783 D5 3.06459 0.00035 0.00000 0.00178 0.00173 3.06632 D6 1.01879 -0.00020 0.00000 -0.00391 -0.00377 1.01502 D7 1.04986 0.00008 0.00000 0.01473 0.01464 1.06449 D8 -1.12667 0.00037 0.00000 0.00217 0.00212 -1.12454 D9 3.11072 -0.00018 0.00000 -0.00351 -0.00337 3.10734 D10 2.79252 -0.00153 0.00000 0.00000 0.00001 2.79253 D11 0.64243 -0.00032 0.00000 0.03299 0.03300 0.67544 D12 -1.36827 -0.00029 0.00000 0.03462 0.03460 -1.33368 D13 -1.34002 0.00049 0.00000 0.02779 0.02775 -1.31226 D14 2.79308 0.00170 0.00000 0.06078 0.06075 2.85383 D15 0.78237 0.00173 0.00000 0.06240 0.06234 0.84471 D16 0.71787 -0.00002 0.00000 0.03063 0.03067 0.74854 D17 -1.43222 0.00120 0.00000 0.06362 0.06366 -1.36856 D18 2.84026 0.00122 0.00000 0.06525 0.06526 2.90551 D19 -1.04159 -0.00032 0.00000 0.01578 0.01579 -1.02580 D20 1.04645 -0.00047 0.00000 0.01445 0.01446 1.06091 D21 -3.14080 -0.00037 0.00000 0.01569 0.01570 -3.12510 D22 3.06720 0.00057 0.00000 0.00969 0.00963 3.07683 D23 -1.12794 0.00041 0.00000 0.00836 0.00830 -1.11965 D24 0.96799 0.00051 0.00000 0.00960 0.00953 0.97753 D25 1.01392 -0.00001 0.00000 0.00729 0.00735 1.02127 D26 3.10196 -0.00017 0.00000 0.00596 0.00602 3.10798 D27 -1.08529 -0.00007 0.00000 0.00719 0.00725 -1.07803 D28 3.12194 -0.00028 0.00000 0.02593 0.02596 -3.13529 D29 -1.07137 -0.00012 0.00000 0.02476 0.02480 -1.04657 D30 1.02558 -0.00008 0.00000 0.02699 0.02702 1.05260 D31 -1.02260 -0.00004 0.00000 0.00607 0.00617 -1.01644 D32 1.06727 0.00012 0.00000 0.00491 0.00500 1.07228 D33 -3.11897 0.00017 0.00000 0.00713 0.00723 -3.11174 D34 0.99154 0.00004 0.00000 0.00711 0.00699 0.99853 D35 3.08142 0.00020 0.00000 0.00595 0.00582 3.08724 D36 -1.10482 0.00025 0.00000 0.00818 0.00805 -1.09677 Item Value Threshold Converged? Maximum Force 0.002542 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.074551 0.001800 NO RMS Displacement 0.025184 0.001200 NO Predicted change in Energy=-2.931416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412851 -1.088572 -0.161467 2 6 0 0.185190 -0.194447 0.930520 3 6 0 1.677576 -0.505875 1.149482 4 6 0 2.463206 0.612508 1.838622 5 1 0 3.514097 0.338839 1.961268 6 1 0 2.427912 1.533839 1.250608 7 1 0 2.068250 0.838926 2.832098 8 1 0 -1.469023 -0.860286 -0.328563 9 1 0 0.112153 -0.959121 -1.111367 10 1 0 -0.343479 -2.145694 0.115034 11 1 0 2.139670 -0.705003 0.176508 12 1 0 1.769658 -1.435473 1.723674 13 6 0 -0.621522 -0.301287 2.229484 14 1 0 -1.664315 -0.014512 2.071648 15 1 0 -0.613363 -1.329598 2.605185 16 1 0 -0.218859 0.342647 3.014660 17 1 0 0.117133 0.843490 0.578161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532823 0.000000 3 C 2.535351 1.540178 0.000000 4 C 3.894320 2.581701 1.530657 0.000000 5 H 4.686622 3.525402 2.178382 1.092845 0.000000 6 H 4.115936 2.849427 2.175698 1.093551 1.764329 7 H 4.339648 2.868758 2.189135 1.092817 1.760371 8 H 1.093405 2.182900 3.494469 4.725276 5.613619 9 H 1.093022 2.181597 2.787009 4.086552 4.764348 10 H 1.094884 2.179879 2.800669 4.296034 4.945946 11 H 2.603213 2.156199 1.095381 2.145491 2.482745 12 H 2.904728 2.163280 1.096508 2.165283 2.499541 13 C 2.525867 1.532810 2.548355 3.240886 4.193453 14 H 2.776070 2.180646 3.501437 4.181373 5.191627 15 H 2.784360 2.175030 2.836546 3.718154 4.498249 16 H 3.489097 2.189832 2.792015 2.940980 3.878739 17 H 2.135601 1.098227 2.140601 2.673232 3.702299 6 7 8 9 10 6 H 0.000000 7 H 1.764474 0.000000 8 H 4.838566 5.038790 0.000000 9 H 4.142043 4.755019 1.767107 0.000000 10 H 4.744375 4.701790 1.765192 1.766243 0.000000 11 H 2.499837 3.072616 3.647174 2.415373 2.871480 12 H 3.077971 2.547676 3.877058 3.318388 2.749088 13 C 3.691197 2.982969 2.752153 3.483147 2.819582 14 H 4.451720 3.903675 2.552349 3.765595 3.180390 15 H 4.391298 3.456159 3.091810 3.804785 2.634332 16 H 3.396500 2.347444 3.766576 4.339155 3.822983 17 H 2.503690 2.981126 2.498178 2.470614 3.059717 11 12 13 14 15 11 H 0.000000 12 H 1.750491 0.000000 13 C 3.464373 2.694432 0.000000 14 H 4.305651 3.732611 1.092963 0.000000 15 H 3.723947 2.543042 1.094825 1.765960 0.000000 16 H 3.836057 2.963538 1.092378 1.762434 1.766269 17 H 2.578722 3.039196 2.140793 2.477948 3.060190 16 17 16 H 0.000000 17 H 2.510033 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1836504 3.3008915 2.5453439 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7474715522 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.85D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000479 -0.004878 0.001554 Rot= 0.999999 0.000942 0.000540 0.000707 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833153482 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300726 -0.000755388 0.000817256 2 6 0.000271717 0.001096353 -0.000687382 3 6 0.000344623 0.000493552 -0.001473522 4 6 -0.000219294 -0.000617502 0.001212277 5 1 -0.000100697 -0.000038527 -0.000061634 6 1 -0.000049516 0.000017803 0.000000531 7 1 -0.000034325 -0.000001641 -0.000017531 8 1 0.000086861 -0.000024260 0.000067620 9 1 0.000018633 -0.000025054 0.000033259 10 1 0.000013514 -0.000045739 0.000055851 11 1 0.000132133 0.000006715 0.000036067 12 1 -0.000029749 -0.000070132 -0.000053726 13 6 0.000015612 0.000028606 0.000135995 14 1 -0.000072440 -0.000000888 -0.000014812 15 1 -0.000022244 0.000004834 0.000014613 16 1 -0.000023324 -0.000005731 -0.000047624 17 1 -0.000030779 -0.000063001 -0.000017238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473522 RMS 0.000386312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179219 RMS 0.000232537 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 41 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.95D-04 DEPred=-2.93D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.0735D+00 4.8996D-01 Trust test= 1.00D+00 RLast= 1.63D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00273 0.00324 0.01466 0.03722 Eigenvalues --- 0.04075 0.04491 0.04669 0.04761 0.04876 Eigenvalues --- 0.05304 0.05386 0.05416 0.05502 0.07944 Eigenvalues --- 0.10653 0.12139 0.12333 0.12514 0.13143 Eigenvalues --- 0.13986 0.14977 0.15601 0.15840 0.16203 Eigenvalues --- 0.17653 0.18856 0.21876 0.26387 0.28454 Eigenvalues --- 0.29315 0.29937 0.33020 0.33922 0.34141 Eigenvalues --- 0.34335 0.34426 0.34671 0.34749 0.34900 Eigenvalues --- 0.35004 0.35174 0.35264 0.354141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41792311D-06 EMin= 2.62147706D-03 Quartic linear search produced a step of 0.03395. Iteration 1 RMS(Cart)= 0.00226009 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89662 -0.00013 0.00001 -0.00030 -0.00029 2.89633 R2 2.06624 -0.00010 0.00001 -0.00027 -0.00027 2.06597 R3 2.06551 -0.00002 0.00000 -0.00013 -0.00012 2.06539 R4 2.06903 0.00006 -0.00001 0.00021 0.00020 2.06923 R5 2.91051 0.00003 -0.00007 0.00011 0.00004 2.91056 R6 2.89659 0.00013 0.00000 0.00022 0.00022 2.89681 R7 2.07535 -0.00005 0.00001 -0.00011 -0.00010 2.07525 R8 2.89252 -0.00016 0.00001 -0.00046 -0.00045 2.89207 R9 2.06997 0.00002 0.00000 0.00005 0.00005 2.07002 R10 2.07210 0.00003 0.00001 0.00011 0.00012 2.07222 R11 2.06518 -0.00009 0.00001 -0.00029 -0.00028 2.06490 R12 2.06651 0.00002 0.00000 0.00005 0.00005 2.06656 R13 2.06512 -0.00000 -0.00002 0.00003 0.00001 2.06513 R14 2.06540 0.00007 -0.00001 0.00019 0.00018 2.06558 R15 2.06892 0.00000 0.00000 -0.00001 -0.00000 2.06891 R16 2.06430 -0.00005 -0.00001 -0.00014 -0.00015 2.06414 A1 1.94331 -0.00003 -0.00000 -0.00011 -0.00011 1.94319 A2 1.94189 0.00001 0.00002 0.00003 0.00006 1.94195 A3 1.93753 -0.00006 -0.00000 -0.00046 -0.00046 1.93707 A4 1.88223 0.00004 -0.00003 0.00065 0.00062 1.88286 A5 1.87694 0.00003 0.00001 -0.00011 -0.00010 1.87684 A6 1.87904 0.00002 -0.00000 0.00001 0.00001 1.87905 A7 1.94054 -0.00002 -0.00038 -0.00068 -0.00106 1.93948 A8 1.93662 -0.00049 0.00093 -0.00021 0.00072 1.93735 A9 1.87397 0.00043 -0.00070 0.00013 -0.00057 1.87339 A10 1.95562 0.00014 0.00001 0.00084 0.00085 1.95647 A11 1.87210 0.00004 0.00003 0.00014 0.00016 1.87226 A12 1.88090 -0.00007 0.00006 -0.00023 -0.00016 1.88074 A13 1.99720 -0.00006 0.00013 -0.00007 0.00006 1.99726 A14 1.89573 0.00010 -0.00007 0.00066 0.00059 1.89632 A15 1.90418 -0.00001 -0.00009 0.00001 -0.00009 1.90409 A16 1.89253 0.00043 -0.00089 -0.00012 -0.00102 1.89152 A17 1.91832 -0.00042 0.00088 -0.00000 0.00088 1.91920 A18 1.85000 -0.00004 0.00003 -0.00051 -0.00048 1.84953 A19 1.94026 -0.00009 -0.00003 -0.00045 -0.00048 1.93978 A20 1.93578 -0.00001 0.00004 -0.00029 -0.00026 1.93552 A21 1.95539 -0.00002 0.00004 0.00001 0.00005 1.95544 A22 1.87796 0.00006 -0.00003 0.00046 0.00042 1.87839 A23 1.87276 0.00007 -0.00003 0.00052 0.00049 1.87325 A24 1.87822 0.00000 0.00002 -0.00019 -0.00017 1.87805 A25 1.94064 -0.00001 -0.00004 -0.00020 -0.00024 1.94040 A26 1.93088 0.00004 -0.00002 0.00040 0.00038 1.93126 A27 1.95415 -0.00002 0.00007 -0.00033 -0.00026 1.95390 A28 1.87875 -0.00002 -0.00001 -0.00015 -0.00016 1.87859 A29 1.87635 0.00001 -0.00002 0.00006 0.00005 1.87640 A30 1.87996 0.00000 0.00000 0.00023 0.00023 1.88019 D1 -3.12809 -0.00018 0.00051 0.00018 0.00068 -3.12740 D2 0.96606 0.00001 0.00008 -0.00026 -0.00018 0.96588 D3 -1.08524 0.00011 -0.00010 0.00006 -0.00004 -1.08528 D4 -1.02783 -0.00014 0.00048 0.00096 0.00144 -1.02639 D5 3.06632 0.00005 0.00006 0.00052 0.00058 3.06690 D6 1.01502 0.00015 -0.00013 0.00084 0.00071 1.01574 D7 1.06449 -0.00015 0.00050 0.00069 0.00119 1.06568 D8 -1.12454 0.00004 0.00007 0.00025 0.00032 -1.12422 D9 3.10734 0.00014 -0.00011 0.00057 0.00046 3.10781 D10 2.79253 0.00118 0.00000 0.00000 -0.00000 2.79253 D11 0.67544 0.00059 0.00112 -0.00029 0.00083 0.67627 D12 -1.33368 0.00058 0.00117 -0.00004 0.00113 -1.33255 D13 -1.31226 0.00063 0.00094 -0.00016 0.00078 -1.31148 D14 2.85383 0.00004 0.00206 -0.00044 0.00162 2.85545 D15 0.84471 0.00004 0.00212 -0.00020 0.00192 0.84663 D16 0.74854 0.00065 0.00104 0.00013 0.00118 0.74971 D17 -1.36856 0.00006 0.00216 -0.00015 0.00201 -1.36654 D18 2.90551 0.00005 0.00222 0.00009 0.00231 2.90782 D19 -1.02580 -0.00016 0.00054 0.00243 0.00297 -1.02283 D20 1.06091 -0.00017 0.00049 0.00237 0.00286 1.06377 D21 -3.12510 -0.00015 0.00053 0.00271 0.00325 -3.12185 D22 3.07683 0.00013 0.00033 0.00285 0.00317 3.08000 D23 -1.11965 0.00012 0.00028 0.00279 0.00307 -1.11658 D24 0.97753 0.00014 0.00032 0.00313 0.00345 0.98098 D25 1.02127 0.00005 0.00025 0.00233 0.00258 1.02385 D26 3.10798 0.00004 0.00020 0.00227 0.00248 3.11046 D27 -1.07803 0.00006 0.00025 0.00261 0.00286 -1.07517 D28 -3.13529 -0.00025 0.00088 0.00304 0.00392 -3.13137 D29 -1.04657 -0.00025 0.00084 0.00312 0.00397 -1.04261 D30 1.05260 -0.00026 0.00092 0.00268 0.00360 1.05620 D31 -1.01644 0.00016 0.00021 0.00375 0.00397 -1.01247 D32 1.07228 0.00016 0.00017 0.00384 0.00401 1.07629 D33 -3.11174 0.00015 0.00025 0.00340 0.00365 -3.10809 D34 0.99853 0.00013 0.00024 0.00307 0.00330 1.00183 D35 3.08724 0.00013 0.00020 0.00316 0.00335 3.09059 D36 -1.09677 0.00012 0.00027 0.00271 0.00298 -1.09379 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.008059 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-1.017226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412055 -1.088409 -0.161389 2 6 0 0.184952 -0.194333 0.930991 3 6 0 1.677390 -0.506081 1.149296 4 6 0 2.463341 0.611598 1.838687 5 1 0 3.514817 0.338857 1.957003 6 1 0 2.424505 1.534288 1.252985 7 1 0 2.071060 0.835089 2.833887 8 1 0 -1.467979 -0.860185 -0.329214 9 1 0 0.114110 -0.959484 -1.110643 10 1 0 -0.343013 -2.145473 0.115825 11 1 0 2.139907 -0.703992 0.176247 12 1 0 1.769467 -1.436684 1.721983 13 6 0 -0.622306 -0.300393 2.229815 14 1 0 -1.665704 -0.016250 2.070552 15 1 0 -0.612336 -1.327821 2.607872 16 1 0 -0.221555 0.346299 3.013590 17 1 0 0.116830 0.843353 0.578069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532672 0.000000 3 C 2.534321 1.540199 0.000000 4 C 3.893357 2.581568 1.530420 0.000000 5 H 4.684548 3.524910 2.177716 1.092697 0.000000 6 H 4.114009 2.847351 2.175325 1.093578 1.764505 7 H 4.340205 2.870213 2.188963 1.092820 1.760569 8 H 1.093264 2.182580 3.493526 4.724533 5.611839 9 H 1.092957 2.181455 2.785094 4.084817 4.760352 10 H 1.094988 2.179493 2.799589 4.294801 4.944156 11 H 2.602745 2.156673 1.095407 2.144549 2.479718 12 H 2.903003 2.163283 1.096572 2.165765 2.500804 13 C 2.526466 1.532925 2.549202 3.241285 4.195098 14 H 2.775377 2.180651 3.502131 4.182937 5.193918 15 H 2.786797 2.175407 2.836467 3.716555 4.498314 16 H 3.489293 2.189692 2.794304 2.942695 3.882900 17 H 2.135000 1.098174 2.140706 2.673758 3.701660 6 7 8 9 10 6 H 0.000000 7 H 1.764385 0.000000 8 H 4.836144 5.040233 0.000000 9 H 4.140479 4.754941 1.767342 0.000000 10 H 4.742671 4.700995 1.765099 1.766282 0.000000 11 H 2.500052 3.071898 3.646467 2.413548 2.871656 12 H 3.078264 2.547202 3.875670 3.315373 2.746761 13 C 3.688267 2.984701 2.752664 3.483586 2.819802 14 H 4.449988 3.907795 2.551508 3.765292 3.178688 15 H 4.387459 3.453965 3.094719 3.806672 2.636549 16 H 3.393035 2.351020 3.766100 4.339014 3.823705 17 H 2.501653 2.984593 2.497363 2.470219 3.059119 11 12 13 14 15 11 H 0.000000 12 H 1.750246 0.000000 13 C 3.465524 2.696225 0.000000 14 H 4.306280 3.733568 1.093060 0.000000 15 H 3.725158 2.543548 1.094822 1.765932 0.000000 16 H 3.837985 2.968408 1.092297 1.762477 1.766350 17 H 2.578483 3.039460 2.140734 2.478679 3.060356 16 17 16 H 0.000000 17 H 2.508651 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1794327 3.3023221 2.5454686 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.7509369680 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.85D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000194 0.000081 0.000048 Rot= 1.000000 0.000029 0.000036 0.000080 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.833154541 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365681 -0.000944259 0.000968705 2 6 0.000356460 0.001085200 -0.000825513 3 6 0.000322372 0.000483658 -0.001471606 4 6 -0.000303530 -0.000582656 0.001313293 5 1 -0.000007964 -0.000003508 -0.000007060 6 1 -0.000004972 -0.000000578 -0.000001072 7 1 -0.000004729 0.000001816 -0.000000659 8 1 0.000006243 -0.000012669 0.000002226 9 1 0.000003015 -0.000002941 0.000005871 10 1 -0.000001081 -0.000011488 0.000004576 11 1 0.000008081 -0.000008932 -0.000009347 12 1 -0.000007380 0.000001693 -0.000007701 13 6 0.000014410 -0.000004151 0.000011513 14 1 -0.000009214 0.000001899 -0.000006576 15 1 -0.000004032 0.000001518 0.000004731 16 1 -0.000002512 0.000002766 0.000001780 17 1 0.000000512 -0.000007368 0.000016840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471606 RMS 0.000410919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001279462 RMS 0.000245352 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 41 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-06 DEPred=-1.02D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.0735D+00 4.5729D-02 Trust test= 1.04D+00 RLast= 1.52D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00256 0.00273 0.00321 0.01488 0.03721 Eigenvalues --- 0.04066 0.04503 0.04657 0.04778 0.04864 Eigenvalues --- 0.05303 0.05359 0.05413 0.05500 0.07966 Eigenvalues --- 0.10572 0.12118 0.12336 0.12495 0.13160 Eigenvalues --- 0.13950 0.14947 0.15552 0.15869 0.16197 Eigenvalues --- 0.17771 0.18918 0.21817 0.26420 0.28512 Eigenvalues --- 0.29269 0.29948 0.33032 0.33799 0.34147 Eigenvalues --- 0.34325 0.34418 0.34648 0.34705 0.34867 Eigenvalues --- 0.35041 0.35082 0.35261 0.354091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.57434190D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07007 -0.07007 Iteration 1 RMS(Cart)= 0.00014356 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89633 0.00001 -0.00002 0.00002 0.00000 2.89633 R2 2.06597 -0.00001 -0.00002 -0.00001 -0.00003 2.06594 R3 2.06539 -0.00000 -0.00001 -0.00001 -0.00002 2.06537 R4 2.06923 0.00001 0.00001 0.00003 0.00004 2.06927 R5 2.91056 -0.00000 0.00000 -0.00001 -0.00001 2.91055 R6 2.89681 0.00001 0.00002 0.00003 0.00005 2.89686 R7 2.07525 -0.00001 -0.00001 -0.00003 -0.00003 2.07522 R8 2.89207 -0.00000 -0.00003 0.00001 -0.00002 2.89206 R9 2.07002 0.00001 0.00000 0.00003 0.00004 2.07006 R10 2.07222 -0.00001 0.00001 -0.00002 -0.00001 2.07221 R11 2.06490 -0.00001 -0.00002 -0.00001 -0.00003 2.06487 R12 2.06656 0.00000 0.00000 0.00000 0.00000 2.06657 R13 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R14 2.06558 0.00001 0.00001 0.00002 0.00003 2.06562 R15 2.06891 0.00000 -0.00000 0.00000 0.00000 2.06891 R16 2.06414 0.00000 -0.00001 0.00001 0.00000 2.06415 A1 1.94319 0.00001 -0.00001 0.00010 0.00009 1.94329 A2 1.94195 -0.00000 0.00000 -0.00001 -0.00001 1.94194 A3 1.93707 -0.00000 -0.00003 -0.00003 -0.00006 1.93701 A4 1.88286 0.00000 0.00004 0.00003 0.00008 1.88293 A5 1.87684 -0.00001 -0.00001 -0.00006 -0.00007 1.87677 A6 1.87905 0.00000 0.00000 -0.00003 -0.00003 1.87902 A7 1.93948 0.00016 -0.00007 0.00010 0.00002 1.93950 A8 1.93735 -0.00057 0.00005 -0.00004 0.00001 1.93736 A9 1.87339 0.00044 -0.00004 0.00012 0.00008 1.87347 A10 1.95647 0.00002 0.00006 -0.00007 -0.00001 1.95647 A11 1.87226 -0.00000 0.00001 -0.00000 0.00001 1.87227 A12 1.88074 -0.00002 -0.00001 -0.00011 -0.00012 1.88062 A13 1.99726 -0.00001 0.00000 -0.00004 -0.00004 1.99722 A14 1.89632 -0.00001 0.00004 0.00001 0.00005 1.89637 A15 1.90409 0.00002 -0.00001 -0.00006 -0.00006 1.90403 A16 1.89152 0.00053 -0.00007 0.00010 0.00003 1.89154 A17 1.91920 -0.00051 0.00006 0.00002 0.00008 1.91928 A18 1.84953 -0.00001 -0.00003 -0.00002 -0.00005 1.84947 A19 1.93978 -0.00001 -0.00003 0.00000 -0.00003 1.93975 A20 1.93552 -0.00000 -0.00002 -0.00004 -0.00006 1.93546 A21 1.95544 -0.00000 0.00000 -0.00001 -0.00001 1.95543 A22 1.87839 0.00001 0.00003 0.00001 0.00004 1.87843 A23 1.87325 0.00001 0.00003 0.00005 0.00008 1.87333 A24 1.87805 0.00000 -0.00001 -0.00001 -0.00002 1.87803 A25 1.94040 -0.00001 -0.00002 -0.00006 -0.00008 1.94032 A26 1.93126 0.00001 0.00003 0.00006 0.00009 1.93135 A27 1.95390 0.00000 -0.00002 0.00002 0.00001 1.95390 A28 1.87859 -0.00000 -0.00001 -0.00001 -0.00002 1.87857 A29 1.87640 0.00000 0.00000 -0.00001 -0.00001 1.87639 A30 1.88019 -0.00000 0.00002 -0.00000 0.00001 1.88020 D1 -3.12740 -0.00021 0.00005 -0.00019 -0.00014 -3.12754 D2 0.96588 0.00006 -0.00001 -0.00015 -0.00016 0.96572 D3 -1.08528 0.00014 -0.00000 -0.00007 -0.00007 -1.08535 D4 -1.02639 -0.00020 0.00010 -0.00009 0.00001 -1.02638 D5 3.06690 0.00007 0.00004 -0.00005 -0.00001 3.06689 D6 1.01574 0.00014 0.00005 0.00003 0.00008 1.01582 D7 1.06568 -0.00021 0.00008 -0.00016 -0.00007 1.06561 D8 -1.12422 0.00007 0.00002 -0.00011 -0.00009 -1.12431 D9 3.10781 0.00014 0.00003 -0.00003 -0.00000 3.10780 D10 2.79253 0.00128 -0.00000 0.00000 -0.00000 2.79253 D11 0.67627 0.00061 0.00006 -0.00010 -0.00004 0.67623 D12 -1.33255 0.00062 0.00008 -0.00005 0.00002 -1.33252 D13 -1.31148 0.00067 0.00005 -0.00002 0.00003 -1.31145 D14 2.85545 0.00000 0.00011 -0.00013 -0.00001 2.85544 D15 0.84663 0.00001 0.00013 -0.00008 0.00005 0.84668 D16 0.74971 0.00066 0.00008 -0.00019 -0.00011 0.74960 D17 -1.36654 -0.00000 0.00014 -0.00030 -0.00016 -1.36670 D18 2.90782 0.00000 0.00016 -0.00025 -0.00009 2.90773 D19 -1.02283 -0.00013 0.00021 0.00011 0.00032 -1.02252 D20 1.06377 -0.00013 0.00020 0.00010 0.00030 1.06407 D21 -3.12185 -0.00013 0.00023 0.00015 0.00038 -3.12148 D22 3.08000 0.00007 0.00022 0.00006 0.00028 3.08028 D23 -1.11658 0.00007 0.00021 0.00005 0.00026 -1.11632 D24 0.98098 0.00007 0.00024 0.00010 0.00034 0.98132 D25 1.02385 0.00007 0.00018 0.00017 0.00035 1.02420 D26 3.11046 0.00006 0.00017 0.00015 0.00033 3.11078 D27 -1.07517 0.00007 0.00020 0.00021 0.00041 -1.07477 D28 -3.13137 -0.00025 0.00027 -0.00004 0.00023 -3.13113 D29 -1.04261 -0.00025 0.00028 -0.00005 0.00022 -1.04238 D30 1.05620 -0.00025 0.00025 -0.00010 0.00015 1.05635 D31 -1.01247 0.00012 0.00028 0.00001 0.00029 -1.01218 D32 1.07629 0.00012 0.00028 0.00000 0.00028 1.07657 D33 -3.10809 0.00012 0.00026 -0.00004 0.00021 -3.10788 D34 1.00183 0.00013 0.00023 0.00005 0.00028 1.00212 D35 3.09059 0.00013 0.00023 0.00004 0.00028 3.09087 D36 -1.09379 0.00013 0.00021 -0.00000 0.00021 -1.09358 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-8.394026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,9) 1.093 -DE/DX = 0.0 ! ! R4 R(1,10) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5402 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5329 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0928 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0923 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3368 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2653 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9861 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8799 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.535 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6619 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1241 -DE/DX = 0.0002 ! ! A8 A(1,2,13) 111.0018 -DE/DX = -0.0006 ! ! A9 A(1,2,17) 107.3375 -DE/DX = 0.0004 ! ! A10 A(3,2,13) 112.0976 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.2726 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.7584 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4346 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.651 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.0965 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3759 -DE/DX = 0.0005 ! ! A17 A(4,3,12) 109.9622 -DE/DX = -0.0005 ! ! A18 A(11,3,12) 105.97 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1411 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8972 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0384 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6237 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3291 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6043 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.1769 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.6533 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.9499 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6353 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5095 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.727 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.187 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) 55.3411 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -62.1819 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -58.8077 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 175.7205 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 58.1975 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 61.059 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -64.4129 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 178.0642 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 160.0002 -DE/DX = 0.0013 ! ! D11 D(1,2,3,11) 38.7476 -DE/DX = 0.0006 ! ! D12 D(1,2,3,12) -76.3493 -DE/DX = 0.0006 ! ! D13 D(13,2,3,4) -75.1422 -DE/DX = 0.0007 ! ! D14 D(13,2,3,11) 163.6052 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 48.5082 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 42.9554 -DE/DX = 0.0007 ! ! D17 D(17,2,3,11) -78.2972 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 166.6058 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.604 -DE/DX = -0.0001 ! ! D20 D(1,2,13,15) 60.9498 -DE/DX = -0.0001 ! ! D21 D(1,2,13,16) -178.869 -DE/DX = -0.0001 ! ! D22 D(3,2,13,14) 176.4709 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -63.9753 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 56.2059 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 58.6622 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 178.216 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -61.6028 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) -179.4141 -DE/DX = -0.0002 ! ! D29 D(2,3,4,6) -59.737 -DE/DX = -0.0002 ! ! D30 D(2,3,4,7) 60.5155 -DE/DX = -0.0003 ! ! D31 D(11,3,4,5) -58.0102 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 61.6669 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -178.0806 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 57.4008 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 177.0778 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -62.6696 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00952834 RMS(Int)= 0.00630176 Iteration 2 RMS(Cart)= 0.00006892 RMS(Int)= 0.00630164 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00630164 Iteration 1 RMS(Cart)= 0.00635218 RMS(Int)= 0.00421025 Iteration 2 RMS(Cart)= 0.00423790 RMS(Int)= 0.00465360 Iteration 3 RMS(Cart)= 0.00282848 RMS(Int)= 0.00535371 Iteration 4 RMS(Cart)= 0.00188832 RMS(Int)= 0.00594120 Iteration 5 RMS(Cart)= 0.00126090 RMS(Int)= 0.00637207 Iteration 6 RMS(Cart)= 0.00084205 RMS(Int)= 0.00667358 Iteration 7 RMS(Cart)= 0.00056238 RMS(Int)= 0.00688026 Iteration 8 RMS(Cart)= 0.00037562 RMS(Int)= 0.00702045 Iteration 9 RMS(Cart)= 0.00025089 RMS(Int)= 0.00711499 Iteration 10 RMS(Cart)= 0.00016758 RMS(Int)= 0.00717852 Iteration 11 RMS(Cart)= 0.00011194 RMS(Int)= 0.00722113 Iteration 12 RMS(Cart)= 0.00007477 RMS(Int)= 0.00724966 Iteration 13 RMS(Cart)= 0.00004995 RMS(Int)= 0.00726875 Iteration 14 RMS(Cart)= 0.00003336 RMS(Int)= 0.00728152 Iteration 15 RMS(Cart)= 0.00002229 RMS(Int)= 0.00729006 Iteration 16 RMS(Cart)= 0.00001489 RMS(Int)= 0.00729576 Iteration 17 RMS(Cart)= 0.00000994 RMS(Int)= 0.00729957 Iteration 18 RMS(Cart)= 0.00000664 RMS(Int)= 0.00730212 Iteration 19 RMS(Cart)= 0.00000444 RMS(Int)= 0.00730382 Iteration 20 RMS(Cart)= 0.00000296 RMS(Int)= 0.00730495 Iteration 21 RMS(Cart)= 0.00000198 RMS(Int)= 0.00730571 Iteration 22 RMS(Cart)= 0.00000132 RMS(Int)= 0.00730622 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00730656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426493 -1.100864 -0.147904 2 6 0 0.194088 -0.181711 0.910081 3 6 0 1.687731 -0.490442 1.124374 4 6 0 2.461586 0.606540 1.859337 5 1 0 3.511623 0.331521 1.984822 6 1 0 2.429912 1.546730 1.301612 7 1 0 2.054191 0.798978 2.855009 8 1 0 -1.485784 -0.876113 -0.298265 9 1 0 0.079163 -0.994656 -1.111060 10 1 0 -0.351616 -2.151195 0.152600 11 1 0 2.147784 -0.684904 0.149439 12 1 0 1.784320 -1.422054 1.694660 13 6 0 -0.611610 -0.292044 2.209550 14 1 0 -1.656694 -0.013728 2.050933 15 1 0 -0.595702 -1.319314 2.587837 16 1 0 -0.213923 0.357051 2.992900 17 1 0 0.122856 0.856586 0.559630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532741 0.000000 3 C 2.541898 1.540196 0.000000 4 C 3.909635 2.581467 1.530488 0.000000 5 H 4.702021 3.524842 2.177745 1.092684 0.000000 6 H 4.155707 2.853018 2.175389 1.093626 1.764542 7 H 4.333668 2.864346 2.189062 1.092870 1.760639 8 H 1.093261 2.182720 3.499120 4.736585 5.625384 9 H 1.092995 2.181536 2.799802 4.130742 4.808848 10 H 1.095036 2.179550 2.803815 4.293269 4.944242 11 H 2.624564 2.156086 1.095428 2.165652 2.502360 12 H 2.895841 2.163990 1.096566 2.144995 2.478466 13 C 2.499209 1.532952 2.550282 3.220968 4.176169 14 H 2.744111 2.180632 3.502991 4.169134 5.180258 15 H 2.749660 2.175494 2.835986 3.686005 4.467549 16 H 3.469201 2.189720 2.797486 2.916430 3.859607 17 H 2.152673 1.098158 2.140619 2.687270 3.713570 6 7 8 9 10 6 H 0.000000 7 H 1.764466 0.000000 8 H 4.874674 5.027971 0.000000 9 H 4.219675 4.779913 1.767413 0.000000 10 H 4.767785 4.668451 1.765065 1.766349 0.000000 11 H 2.527309 3.087195 3.666036 2.442130 2.897761 12 H 3.063488 2.520362 3.868253 3.310936 2.733462 13 C 3.668282 2.951854 2.719274 3.463709 2.784795 14 H 4.438115 3.883002 2.508315 3.738130 3.142557 15 H 4.361527 3.403009 3.052582 3.773948 2.584953 16 H 3.356435 2.314877 3.737659 4.330763 3.791776 17 H 2.519790 3.000356 2.515145 2.494035 3.072059 11 12 13 14 15 11 H 0.000000 12 H 1.750201 0.000000 13 C 3.465927 2.698614 0.000000 14 H 4.305835 3.735090 1.093078 0.000000 15 H 3.724913 2.544175 1.094824 1.765935 0.000000 16 H 3.840391 2.973823 1.092299 1.762489 1.766361 17 H 2.577747 3.039894 2.140333 2.479563 3.060145 16 17 16 H 0.000000 17 H 2.506743 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3033178 3.2887456 2.5466945 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8843289787 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.58D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004552 0.003033 -0.008262 Rot= 1.000000 0.000397 0.000253 0.000223 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.833088002 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001958670 0.000848981 -0.001951832 2 6 -0.001934640 -0.001617291 0.002102063 3 6 -0.001026975 -0.001645147 0.001898770 4 6 0.000276746 0.000902319 -0.001724725 5 1 -0.000032081 0.000003963 -0.000109952 6 1 0.000262113 0.000404097 0.000241840 7 1 -0.000126062 -0.000397370 -0.000376590 8 1 0.000230002 0.000139730 0.000011986 9 1 -0.000154241 -0.000366125 -0.000491765 10 1 0.000205970 0.000367348 0.000252224 11 1 0.001245119 0.001662428 0.000561291 12 1 -0.001161076 -0.001400552 -0.001322691 13 6 0.001056043 0.001839939 0.002142404 14 1 0.000121735 0.000039487 -0.000068420 15 1 0.000097555 0.000061645 -0.000105438 16 1 -0.000374949 -0.000035286 0.000394995 17 1 -0.000643930 -0.000808167 -0.001454161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142404 RMS 0.001029113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003395484 RMS 0.000784292 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 42 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00256 0.00273 0.00321 0.01482 0.03726 Eigenvalues --- 0.04066 0.04461 0.04661 0.04795 0.04852 Eigenvalues --- 0.05304 0.05363 0.05409 0.05501 0.07965 Eigenvalues --- 0.10600 0.12117 0.12334 0.12505 0.13171 Eigenvalues --- 0.13932 0.14937 0.15539 0.15870 0.16204 Eigenvalues --- 0.17794 0.18878 0.21801 0.26417 0.28513 Eigenvalues --- 0.29273 0.29940 0.33033 0.33796 0.34146 Eigenvalues --- 0.34324 0.34418 0.34648 0.34706 0.34867 Eigenvalues --- 0.35041 0.35083 0.35259 0.354081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.67469800D-04 EMin= 2.55735923D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02600956 RMS(Int)= 0.00038450 Iteration 2 RMS(Cart)= 0.00040317 RMS(Int)= 0.00007123 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007123 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89646 0.00000 0.00000 0.00023 0.00023 2.89669 R2 2.06596 -0.00020 0.00000 -0.00028 -0.00028 2.06568 R3 2.06546 0.00033 0.00000 -0.00006 -0.00006 2.06540 R4 2.06932 -0.00027 0.00000 0.00018 0.00018 2.06950 R5 2.91055 -0.00057 0.00000 -0.00188 -0.00188 2.90867 R6 2.89686 0.00139 0.00000 0.00076 0.00076 2.89762 R7 2.07522 -0.00026 0.00000 -0.00014 -0.00014 2.07508 R8 2.89220 -0.00010 0.00000 -0.00017 -0.00017 2.89204 R9 2.07006 -0.00027 0.00000 0.00042 0.00042 2.07048 R10 2.07221 0.00040 0.00000 0.00035 0.00035 2.07256 R11 2.06487 -0.00004 0.00000 -0.00018 -0.00018 2.06469 R12 2.06665 0.00022 0.00000 0.00020 0.00020 2.06685 R13 2.06523 -0.00037 0.00000 -0.00069 -0.00069 2.06454 R14 2.06562 -0.00010 0.00000 0.00016 0.00016 2.06577 R15 2.06892 -0.00009 0.00000 0.00014 0.00014 2.06906 R16 2.06415 0.00013 0.00000 -0.00040 -0.00040 2.06374 A1 1.94331 -0.00021 0.00000 0.00101 0.00101 1.94432 A2 1.94193 0.00092 0.00000 0.00076 0.00076 1.94270 A3 1.93702 -0.00071 0.00000 -0.00115 -0.00115 1.93587 A4 1.88292 -0.00027 0.00000 0.00014 0.00014 1.88306 A5 1.87673 0.00035 0.00000 -0.00045 -0.00045 1.87628 A6 1.87905 -0.00009 0.00000 -0.00036 -0.00036 1.87869 A7 1.94817 -0.00206 0.00000 -0.01133 -0.01151 1.93665 A8 1.90621 0.00340 0.00000 0.02744 0.02751 1.93372 A9 1.89700 -0.00106 0.00000 -0.01932 -0.01941 1.87759 A10 1.95771 -0.00094 0.00000 0.00072 0.00074 1.95845 A11 1.87216 0.00124 0.00000 0.00128 0.00110 1.87326 A12 1.88019 -0.00062 0.00000 0.00007 0.00021 1.88040 A13 1.99707 0.00009 0.00000 0.00401 0.00385 2.00093 A14 1.89551 0.00109 0.00000 -0.00079 -0.00091 1.89460 A15 1.90506 -0.00122 0.00000 -0.00362 -0.00385 1.90121 A16 1.92014 -0.00175 0.00000 -0.02574 -0.02569 1.89445 A17 1.89089 0.00176 0.00000 0.02626 0.02628 1.91717 A18 1.84944 0.00002 0.00000 -0.00030 -0.00012 1.84932 A19 1.93975 -0.00010 0.00000 -0.00163 -0.00163 1.93812 A20 1.93548 0.00086 0.00000 0.00066 0.00066 1.93613 A21 1.95544 -0.00074 0.00000 0.00087 0.00087 1.95631 A22 1.87840 -0.00027 0.00000 -0.00041 -0.00041 1.87799 A23 1.87331 0.00029 0.00000 0.00025 0.00025 1.87355 A24 1.87805 -0.00003 0.00000 0.00026 0.00026 1.87831 A25 1.94032 -0.00026 0.00000 -0.00210 -0.00210 1.93822 A26 1.93135 -0.00028 0.00000 0.00065 0.00065 1.93200 A27 1.95390 0.00083 0.00000 0.00214 0.00213 1.95603 A28 1.87857 0.00016 0.00000 -0.00052 -0.00052 1.87805 A29 1.87639 -0.00027 0.00000 -0.00058 -0.00058 1.87581 A30 1.88020 -0.00021 0.00000 0.00036 0.00035 1.88056 D1 -3.13897 -0.00001 0.00000 0.01363 0.01355 -3.12542 D2 0.96933 0.00017 0.00000 0.00080 0.00076 0.97009 D3 -1.07757 -0.00038 0.00000 -0.00371 -0.00358 -1.08115 D4 -1.03780 0.00013 0.00000 0.01502 0.01493 -1.02286 D5 3.07050 0.00032 0.00000 0.00218 0.00214 3.07264 D6 1.02360 -0.00024 0.00000 -0.00233 -0.00220 1.02140 D7 1.05422 0.00015 0.00000 0.01430 0.01422 1.06844 D8 -1.12067 0.00034 0.00000 0.00147 0.00143 -1.11924 D9 3.11562 -0.00022 0.00000 -0.00304 -0.00291 3.11270 D10 2.86234 -0.00192 0.00000 0.00000 0.00001 2.86234 D11 0.70975 -0.00053 0.00000 0.03134 0.03136 0.74111 D12 -1.29905 -0.00049 0.00000 0.03406 0.03404 -1.26501 D13 -1.27505 0.00030 0.00000 0.02798 0.02794 -1.24710 D14 2.85555 0.00169 0.00000 0.05932 0.05930 2.91484 D15 0.84675 0.00173 0.00000 0.06204 0.06198 0.90873 D16 0.78612 -0.00021 0.00000 0.02927 0.02931 0.81543 D17 -1.36647 0.00118 0.00000 0.06061 0.06066 -1.30581 D18 2.90792 0.00122 0.00000 0.06334 0.06334 2.97126 D19 -1.02980 -0.00027 0.00000 0.01929 0.01931 -1.01049 D20 1.05679 -0.00043 0.00000 0.01770 0.01772 1.07450 D21 -3.12876 -0.00032 0.00000 0.02003 0.02005 -3.10871 D22 3.08409 0.00055 0.00000 0.01331 0.01324 3.09733 D23 -1.11251 0.00040 0.00000 0.01172 0.01165 -1.10086 D24 0.98513 0.00050 0.00000 0.01405 0.01398 0.99911 D25 1.02769 -0.00003 0.00000 0.01129 0.01134 1.03903 D26 3.11428 -0.00019 0.00000 0.00970 0.00975 3.12403 D27 -1.07127 -0.00008 0.00000 0.01203 0.01208 -1.05919 D28 3.13849 -0.00020 0.00000 0.02802 0.02806 -3.11664 D29 -1.05597 -0.00005 0.00000 0.02687 0.02691 -1.02907 D30 1.04281 0.00000 0.00000 0.02824 0.02828 1.07109 D31 -1.00542 -0.00006 0.00000 0.01002 0.01011 -0.99532 D32 1.08330 0.00010 0.00000 0.00886 0.00895 1.09225 D33 -3.10111 0.00015 0.00000 0.01023 0.01033 -3.09078 D34 1.00893 -0.00000 0.00000 0.01048 0.01035 1.01928 D35 3.09765 0.00015 0.00000 0.00933 0.00920 3.10685 D36 -1.08675 0.00020 0.00000 0.01070 0.01057 -1.07618 Item Value Threshold Converged? Maximum Force 0.002543 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.079699 0.001800 NO RMS Displacement 0.026003 0.001200 NO Predicted change in Energy=-2.912371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417616 -1.108418 -0.152652 2 6 0 0.186143 -0.188323 0.914387 3 6 0 1.680142 -0.493876 1.123562 4 6 0 2.456562 0.596044 1.866103 5 1 0 3.512372 0.331027 1.959812 6 1 0 2.400860 1.548599 1.331514 7 1 0 2.071099 0.760069 2.875104 8 1 0 -1.475018 -0.886540 -0.318671 9 1 0 0.101795 -1.002480 -1.108453 10 1 0 -0.344964 -2.158399 0.149961 11 1 0 2.145272 -0.646724 0.143389 12 1 0 1.777099 -1.448114 1.655437 13 6 0 -0.611434 -0.273596 2.221206 14 1 0 -1.659898 -0.009971 2.059261 15 1 0 -0.584366 -1.290810 2.625365 16 1 0 -0.218516 0.399226 2.986438 17 1 0 0.111901 0.842666 0.543791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532864 0.000000 3 C 2.531200 1.539204 0.000000 4 C 3.904032 2.583756 1.530399 0.000000 5 H 4.688210 3.525115 2.176430 1.092589 0.000000 6 H 4.148047 2.845323 2.175864 1.093731 1.764284 7 H 4.341918 2.880437 2.189320 1.092506 1.760428 8 H 1.093111 2.183437 3.491311 4.735886 5.616762 9 H 1.092962 2.182166 2.780602 4.116818 4.777502 10 H 1.095132 2.178904 2.796353 4.287266 4.934759 11 H 2.620915 2.154706 1.095650 2.146886 2.474743 12 H 2.863801 2.160410 1.096751 2.164401 2.503829 13 C 2.523826 1.533355 2.550424 3.208578 4.176084 14 H 2.764491 2.179544 3.502222 4.165310 5.184453 15 H 2.788988 2.176375 2.831698 3.658407 4.456073 16 H 3.488054 2.191428 2.805858 2.906877 3.870161 17 H 2.138259 1.098086 2.140528 2.703103 3.718883 6 7 8 9 10 6 H 0.000000 7 H 1.764424 0.000000 8 H 4.865742 5.048412 0.000000 9 H 4.212736 4.780529 1.767353 0.000000 10 H 4.762085 4.667035 1.764727 1.766168 0.000000 11 H 2.509265 3.073571 3.657528 2.422698 2.913156 12 H 3.078034 2.539704 3.845612 3.262563 2.697056 13 C 3.631234 2.948224 2.751809 3.482326 2.813102 14 H 4.410047 3.896010 2.541085 3.758064 3.160731 15 H 4.318318 3.364516 3.102264 3.807275 2.633941 16 H 3.304688 2.320547 3.762411 4.339990 3.821392 17 H 2.521544 3.046358 2.500462 2.476808 3.061082 11 12 13 14 15 11 H 0.000000 12 H 1.750448 0.000000 13 C 3.472172 2.721154 0.000000 14 H 4.307591 3.747569 1.093161 0.000000 15 H 3.745127 2.557737 1.094899 1.765727 0.000000 16 H 3.842452 3.027657 1.092087 1.762011 1.766478 17 H 2.552098 3.042419 2.140788 2.482521 3.060957 16 17 16 H 0.000000 17 H 2.504464 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2197663 3.3116365 2.5460132 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8468871723 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.63D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000764 -0.004194 0.001544 Rot= 0.999999 0.000888 0.000537 0.000815 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833381115 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051918 -0.000770840 0.000731402 2 6 0.000028551 0.000688474 -0.000294956 3 6 0.000182401 0.000208197 -0.001008848 4 6 -0.000246657 -0.000432760 0.000697847 5 1 0.000042573 0.000015546 0.000025236 6 1 0.000013824 0.000010998 0.000020304 7 1 0.000024282 -0.000037232 0.000008019 8 1 -0.000015654 0.000116274 0.000002643 9 1 -0.000004205 0.000011895 -0.000045048 10 1 0.000014423 0.000104328 -0.000013451 11 1 0.000010140 0.000096381 0.000106717 12 1 0.000060517 -0.000025550 0.000010377 13 6 -0.000104948 0.000037215 -0.000046357 14 1 0.000038634 -0.000024327 0.000036726 15 1 0.000034105 0.000001901 -0.000020467 16 1 0.000016946 -0.000004247 -0.000037604 17 1 -0.000043014 0.000003747 -0.000172540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008848 RMS 0.000266935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777438 RMS 0.000155761 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 42 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-04 DEPred=-2.91D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.0735D+00 4.9307D-01 Trust test= 1.01D+00 RLast= 1.64D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00273 0.00321 0.01478 0.03719 Eigenvalues --- 0.04063 0.04488 0.04655 0.04774 0.04860 Eigenvalues --- 0.05303 0.05362 0.05406 0.05509 0.07991 Eigenvalues --- 0.10648 0.12117 0.12335 0.12497 0.13150 Eigenvalues --- 0.13954 0.14955 0.15492 0.15867 0.16188 Eigenvalues --- 0.17663 0.18932 0.21811 0.26538 0.28477 Eigenvalues --- 0.29270 0.29960 0.33024 0.33801 0.34146 Eigenvalues --- 0.34327 0.34420 0.34649 0.34702 0.34869 Eigenvalues --- 0.35044 0.35074 0.35261 0.353931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.79343643D-06 EMin= 2.55683625D-03 Quartic linear search produced a step of 0.03529. Iteration 1 RMS(Cart)= 0.00256298 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89669 -0.00012 0.00001 -0.00016 -0.00015 2.89654 R2 2.06568 0.00004 -0.00001 0.00014 0.00013 2.06581 R3 2.06540 0.00004 -0.00000 0.00010 0.00010 2.06550 R4 2.06950 -0.00010 0.00001 -0.00035 -0.00034 2.06916 R5 2.90867 0.00010 -0.00007 0.00036 0.00030 2.90897 R6 2.89762 -0.00005 0.00003 -0.00045 -0.00042 2.89720 R7 2.07508 0.00006 -0.00000 0.00019 0.00019 2.07527 R8 2.89204 -0.00004 -0.00001 -0.00005 -0.00006 2.89198 R9 2.07048 -0.00010 0.00001 -0.00026 -0.00025 2.07023 R10 2.07256 0.00003 0.00001 -0.00000 0.00001 2.07257 R11 2.06469 0.00004 -0.00001 0.00014 0.00013 2.06483 R12 2.06685 -0.00000 0.00001 -0.00003 -0.00002 2.06683 R13 2.06454 -0.00001 -0.00002 0.00003 0.00001 2.06454 R14 2.06577 -0.00005 0.00001 -0.00015 -0.00014 2.06563 R15 2.06906 -0.00001 0.00001 -0.00003 -0.00002 2.06904 R16 2.06374 -0.00002 -0.00001 -0.00004 -0.00006 2.06369 A1 1.94432 -0.00013 0.00004 -0.00099 -0.00096 1.94336 A2 1.94270 0.00004 0.00003 -0.00004 -0.00002 1.94268 A3 1.93587 -0.00000 -0.00004 0.00036 0.00032 1.93619 A4 1.88306 0.00001 0.00000 -0.00031 -0.00030 1.88276 A5 1.87628 0.00008 -0.00002 0.00073 0.00071 1.87699 A6 1.87869 0.00001 -0.00001 0.00030 0.00029 1.87898 A7 1.93665 0.00001 -0.00041 -0.00035 -0.00076 1.93590 A8 1.93372 -0.00031 0.00097 -0.00028 0.00069 1.93441 A9 1.87759 0.00023 -0.00068 -0.00084 -0.00153 1.87606 A10 1.95845 0.00005 0.00003 0.00050 0.00053 1.95898 A11 1.87326 0.00004 0.00004 0.00007 0.00010 1.87336 A12 1.88040 0.00001 0.00001 0.00090 0.00091 1.88130 A13 2.00093 0.00003 0.00014 0.00017 0.00030 2.00123 A14 1.89460 0.00000 -0.00003 -0.00034 -0.00037 1.89423 A15 1.90121 0.00006 -0.00014 0.00101 0.00087 1.90208 A16 1.89445 0.00027 -0.00091 -0.00033 -0.00124 1.89321 A17 1.91717 -0.00037 0.00093 -0.00074 0.00019 1.91737 A18 1.84932 0.00001 -0.00000 0.00023 0.00023 1.84955 A19 1.93812 0.00004 -0.00006 0.00011 0.00006 1.93818 A20 1.93613 0.00004 0.00002 0.00029 0.00031 1.93645 A21 1.95631 -0.00003 0.00003 0.00002 0.00005 1.95636 A22 1.87799 -0.00003 -0.00001 -0.00010 -0.00011 1.87788 A23 1.87355 -0.00003 0.00001 -0.00043 -0.00043 1.87313 A24 1.87831 0.00000 0.00001 0.00008 0.00009 1.87840 A25 1.93822 0.00007 -0.00007 0.00057 0.00050 1.93872 A26 1.93200 -0.00005 0.00002 -0.00036 -0.00033 1.93167 A27 1.95603 -0.00005 0.00008 -0.00044 -0.00036 1.95567 A28 1.87805 0.00000 -0.00002 0.00009 0.00007 1.87813 A29 1.87581 0.00000 -0.00002 0.00014 0.00012 1.87593 A30 1.88056 0.00003 0.00001 0.00000 0.00002 1.88057 D1 -3.12542 -0.00009 0.00048 0.00328 0.00375 -3.12167 D2 0.97009 0.00007 0.00003 0.00309 0.00311 0.97320 D3 -1.08115 0.00010 -0.00013 0.00267 0.00255 -1.07861 D4 -1.02286 -0.00013 0.00053 0.00218 0.00270 -1.02016 D5 3.07264 0.00003 0.00008 0.00199 0.00207 3.07471 D6 1.02140 0.00005 -0.00008 0.00157 0.00150 1.02290 D7 1.06844 -0.00010 0.00050 0.00277 0.00327 1.07171 D8 -1.11924 0.00005 0.00005 0.00258 0.00263 -1.11661 D9 3.11270 0.00008 -0.00010 0.00216 0.00207 3.11477 D10 2.86234 0.00078 0.00000 0.00000 -0.00000 2.86234 D11 0.74111 0.00040 0.00111 0.00057 0.00167 0.74278 D12 -1.26501 0.00036 0.00120 -0.00006 0.00114 -1.26387 D13 -1.24710 0.00042 0.00099 -0.00026 0.00072 -1.24638 D14 2.91484 0.00004 0.00209 0.00031 0.00240 2.91724 D15 0.90873 -0.00000 0.00219 -0.00032 0.00187 0.91059 D16 0.81543 0.00048 0.00103 0.00116 0.00220 0.81763 D17 -1.30581 0.00010 0.00214 0.00173 0.00387 -1.30194 D18 2.97126 0.00006 0.00224 0.00111 0.00334 2.97460 D19 -1.01049 -0.00009 0.00068 0.00223 0.00291 -1.00758 D20 1.07450 -0.00008 0.00063 0.00248 0.00311 1.07761 D21 -3.10871 -0.00011 0.00071 0.00195 0.00266 -3.10606 D22 3.09733 0.00009 0.00047 0.00252 0.00299 3.10032 D23 -1.10086 0.00011 0.00041 0.00278 0.00319 -1.09767 D24 0.99911 0.00008 0.00049 0.00224 0.00273 1.00184 D25 1.03903 0.00001 0.00040 0.00158 0.00199 1.04102 D26 3.12403 0.00003 0.00034 0.00184 0.00218 3.12621 D27 -1.05919 -0.00000 0.00043 0.00130 0.00173 -1.05746 D28 -3.11664 -0.00014 0.00099 0.00338 0.00437 -3.11226 D29 -1.02907 -0.00013 0.00095 0.00352 0.00448 -1.02459 D30 1.07109 -0.00012 0.00100 0.00385 0.00485 1.07593 D31 -0.99532 0.00008 0.00036 0.00281 0.00317 -0.99215 D32 1.09225 0.00010 0.00032 0.00296 0.00327 1.09553 D33 -3.09078 0.00011 0.00036 0.00328 0.00364 -3.08714 D34 1.01928 0.00005 0.00037 0.00250 0.00286 1.02214 D35 3.10685 0.00006 0.00032 0.00264 0.00296 3.10981 D36 -1.07618 0.00007 0.00037 0.00296 0.00333 -1.07285 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007988 0.001800 NO RMS Displacement 0.002563 0.001200 NO Predicted change in Energy=-1.225387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417200 -1.108787 -0.152470 2 6 0 0.185642 -0.188475 0.914786 3 6 0 1.679822 -0.494112 1.123708 4 6 0 2.456715 0.595362 1.866346 5 1 0 3.513404 0.332112 1.955852 6 1 0 2.397544 1.549313 1.334649 7 1 0 2.074704 0.755842 2.877233 8 1 0 -1.473720 -0.884180 -0.320866 9 1 0 0.104290 -1.004499 -1.107378 10 1 0 -0.347256 -2.158443 0.151252 11 1 0 2.144761 -0.644952 0.143278 12 1 0 1.777826 -1.448969 1.654290 13 6 0 -0.612141 -0.272849 2.221278 14 1 0 -1.661187 -0.012139 2.058896 15 1 0 -0.582465 -1.289189 2.627420 16 1 0 -0.220690 0.402432 2.985050 17 1 0 0.111382 0.841914 0.542234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532785 0.000000 3 C 2.530604 1.539362 0.000000 4 C 3.903733 2.584112 1.530369 0.000000 5 H 4.687309 3.525455 2.176496 1.092659 0.000000 6 H 4.147265 2.844065 2.176054 1.093722 1.764260 7 H 4.343447 2.882965 2.189330 1.092509 1.760212 8 H 1.093179 2.182733 3.490526 4.735109 5.615534 9 H 1.093013 2.182124 2.778586 4.115397 4.774093 10 H 1.094950 2.178930 2.797268 4.288034 4.936005 11 H 2.620354 2.154471 1.095520 2.145847 2.472501 12 H 2.863258 2.161194 1.096756 2.164519 2.505079 13 C 2.524178 1.533133 2.550825 3.208993 4.178103 14 H 2.764106 2.179647 3.502744 4.166923 5.187053 15 H 2.790636 2.175930 2.830413 3.656142 4.455980 16 H 3.488041 2.190952 2.807193 2.908129 3.873971 17 H 2.137113 1.098186 2.140814 2.704561 3.719136 6 7 8 9 10 6 H 0.000000 7 H 1.764479 0.000000 8 H 4.863055 5.050626 0.000000 9 H 4.212419 4.781052 1.767256 0.000000 10 H 4.762543 4.667967 1.765095 1.766247 0.000000 11 H 2.509594 3.072725 3.655963 2.420111 2.915625 12 H 3.078297 2.538683 3.846139 3.259615 2.697861 13 C 3.628304 2.950867 2.752915 3.482605 2.812585 14 H 4.408624 3.900814 2.541431 3.758588 3.157869 15 H 4.313792 3.362306 3.106567 3.808070 2.634831 16 H 3.300653 2.324942 3.762251 4.339705 3.821585 17 H 2.520888 3.051928 2.497377 2.475988 3.060287 11 12 13 14 15 11 H 0.000000 12 H 1.750498 0.000000 13 C 3.472327 2.723357 0.000000 14 H 4.307585 3.748999 1.093085 0.000000 15 H 3.744832 2.558023 1.094887 1.765705 0.000000 16 H 3.842921 3.031942 1.092056 1.762005 1.766454 17 H 2.550405 3.043329 2.141348 2.484285 3.061213 16 17 16 H 0.000000 17 H 2.504150 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2177169 3.3119975 2.5458212 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8450884601 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.63D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000050 -0.000272 0.000061 Rot= 1.000000 0.000058 0.000044 0.000060 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.833382391 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215551 -0.000656684 0.000701045 2 6 0.000225277 0.000680147 -0.000553135 3 6 0.000215919 0.000406498 -0.001032639 4 6 -0.000215973 -0.000446525 0.000869633 5 1 0.000004715 0.000004493 0.000006354 6 1 -0.000001129 0.000000705 0.000000667 7 1 -0.000004968 -0.000003195 0.000011583 8 1 -0.000006730 0.000005969 -0.000003941 9 1 -0.000003856 0.000000800 -0.000000722 10 1 -0.000007487 0.000000087 -0.000005372 11 1 -0.000011360 0.000000032 0.000016608 12 1 0.000008607 -0.000004250 0.000012814 13 6 -0.000020910 0.000008463 -0.000015601 14 1 0.000005626 -0.000001994 0.000006531 15 1 0.000008362 -0.000003230 -0.000001619 16 1 0.000014394 0.000003276 -0.000003608 17 1 0.000005064 0.000005408 -0.000008597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032639 RMS 0.000282543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882636 RMS 0.000169422 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 42 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.28D-06 DEPred=-1.23D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 1.0735D+00 5.2755D-02 Trust test= 1.04D+00 RLast= 1.76D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00250 0.00273 0.00320 0.01461 0.03777 Eigenvalues --- 0.04024 0.04474 0.04657 0.04808 0.04862 Eigenvalues --- 0.05286 0.05326 0.05415 0.05503 0.07966 Eigenvalues --- 0.10644 0.12084 0.12332 0.12495 0.13228 Eigenvalues --- 0.13954 0.14904 0.15266 0.15883 0.16191 Eigenvalues --- 0.17876 0.18953 0.21782 0.26691 0.28690 Eigenvalues --- 0.29270 0.29897 0.33018 0.33741 0.34155 Eigenvalues --- 0.34323 0.34395 0.34609 0.34691 0.34851 Eigenvalues --- 0.35025 0.35071 0.35266 0.354111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.29495651D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07073 -0.07073 Iteration 1 RMS(Cart)= 0.00032949 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89654 0.00000 -0.00001 -0.00001 -0.00002 2.89652 R2 2.06581 0.00001 0.00001 0.00002 0.00003 2.06583 R3 2.06550 -0.00000 0.00001 -0.00000 0.00001 2.06550 R4 2.06916 -0.00000 -0.00002 0.00001 -0.00001 2.06914 R5 2.90897 -0.00001 0.00002 -0.00005 -0.00003 2.90895 R6 2.89720 -0.00002 -0.00003 -0.00003 -0.00006 2.89714 R7 2.07527 0.00001 0.00001 0.00002 0.00003 2.07530 R8 2.89198 0.00000 -0.00000 0.00002 0.00001 2.89199 R9 2.07023 -0.00002 -0.00002 -0.00004 -0.00006 2.07018 R10 2.07257 0.00001 0.00000 0.00002 0.00002 2.07259 R11 2.06483 0.00000 0.00001 0.00000 0.00001 2.06484 R12 2.06683 0.00000 -0.00000 0.00000 -0.00000 2.06683 R13 2.06454 0.00001 0.00000 0.00004 0.00004 2.06458 R14 2.06563 -0.00001 -0.00001 -0.00001 -0.00002 2.06561 R15 2.06904 0.00000 -0.00000 0.00001 0.00001 2.06905 R16 2.06369 0.00000 -0.00000 0.00002 0.00001 2.06370 A1 1.94336 -0.00001 -0.00007 -0.00002 -0.00009 1.94327 A2 1.94268 0.00000 -0.00000 -0.00001 -0.00001 1.94267 A3 1.93619 0.00001 0.00002 0.00013 0.00015 1.93634 A4 1.88276 -0.00000 -0.00002 -0.00005 -0.00007 1.88269 A5 1.87699 -0.00000 0.00005 -0.00005 0.00000 1.87699 A6 1.87898 -0.00000 0.00002 -0.00000 0.00002 1.87899 A7 1.93590 0.00013 -0.00005 0.00019 0.00014 1.93603 A8 1.93441 -0.00039 0.00005 0.00007 0.00012 1.93453 A9 1.87606 0.00029 -0.00011 -0.00003 -0.00014 1.87593 A10 1.95898 -0.00000 0.00004 -0.00009 -0.00005 1.95893 A11 1.87336 -0.00000 0.00001 -0.00012 -0.00012 1.87324 A12 1.88130 -0.00000 0.00006 -0.00003 0.00003 1.88133 A13 2.00123 -0.00002 0.00002 -0.00018 -0.00016 2.00107 A14 1.89423 -0.00001 -0.00003 0.00006 0.00003 1.89426 A15 1.90208 0.00003 0.00006 0.00004 0.00010 1.90218 A16 1.89321 0.00037 -0.00009 0.00016 0.00007 1.89329 A17 1.91737 -0.00036 0.00001 -0.00010 -0.00008 1.91728 A18 1.84955 -0.00001 0.00002 0.00003 0.00005 1.84960 A19 1.93818 0.00001 0.00000 0.00010 0.00011 1.93829 A20 1.93645 0.00000 0.00002 0.00000 0.00002 1.93647 A21 1.95636 -0.00001 0.00000 -0.00010 -0.00010 1.95626 A22 1.87788 -0.00000 -0.00001 0.00002 0.00002 1.87789 A23 1.87313 -0.00000 -0.00003 -0.00002 -0.00005 1.87308 A24 1.87840 0.00000 0.00001 -0.00001 0.00000 1.87840 A25 1.93872 0.00002 0.00004 0.00012 0.00015 1.93887 A26 1.93167 -0.00001 -0.00002 -0.00004 -0.00007 1.93160 A27 1.95567 -0.00002 -0.00003 -0.00015 -0.00018 1.95550 A28 1.87813 0.00000 0.00001 0.00005 0.00006 1.87818 A29 1.87593 0.00001 0.00001 0.00005 0.00006 1.87600 A30 1.88057 0.00001 0.00000 -0.00002 -0.00002 1.88055 D1 -3.12167 -0.00014 0.00027 0.00039 0.00065 -3.12102 D2 0.97320 0.00005 0.00022 0.00031 0.00053 0.97373 D3 -1.07861 0.00010 0.00018 0.00032 0.00050 -1.07810 D4 -1.02016 -0.00015 0.00019 0.00030 0.00049 -1.01967 D5 3.07471 0.00005 0.00015 0.00022 0.00036 3.07507 D6 1.02290 0.00009 0.00011 0.00024 0.00034 1.02324 D7 1.07171 -0.00014 0.00023 0.00037 0.00061 1.07231 D8 -1.11661 0.00005 0.00019 0.00029 0.00048 -1.11613 D9 3.11477 0.00010 0.00015 0.00031 0.00046 3.11523 D10 2.86234 0.00088 -0.00000 0.00000 -0.00000 2.86234 D11 0.74278 0.00042 0.00012 -0.00013 -0.00001 0.74277 D12 -1.26387 0.00041 0.00008 -0.00023 -0.00015 -1.26401 D13 -1.24638 0.00047 0.00005 0.00017 0.00022 -1.24616 D14 2.91724 0.00001 0.00017 0.00004 0.00021 2.91745 D15 0.91059 0.00000 0.00013 -0.00006 0.00008 0.91067 D16 0.81763 0.00047 0.00016 0.00000 0.00016 0.81778 D17 -1.30194 0.00000 0.00027 -0.00013 0.00015 -1.30179 D18 2.97460 -0.00000 0.00024 -0.00022 0.00001 2.97461 D19 -1.00758 -0.00009 0.00021 -0.00009 0.00011 -1.00747 D20 1.07761 -0.00008 0.00022 0.00002 0.00024 1.07785 D21 -3.10606 -0.00009 0.00019 -0.00014 0.00005 -3.10601 D22 3.10032 0.00004 0.00021 -0.00033 -0.00012 3.10021 D23 -1.09767 0.00005 0.00023 -0.00022 0.00001 -1.09766 D24 1.00184 0.00004 0.00019 -0.00037 -0.00018 1.00166 D25 1.04102 0.00005 0.00014 -0.00011 0.00003 1.04105 D26 3.12621 0.00005 0.00015 0.00001 0.00016 3.12637 D27 -1.05746 0.00004 0.00012 -0.00015 -0.00003 -1.05749 D28 -3.11226 -0.00017 0.00031 -0.00017 0.00014 -3.11212 D29 -1.02459 -0.00017 0.00032 -0.00007 0.00025 -1.02434 D30 1.07593 -0.00017 0.00034 -0.00014 0.00020 1.07613 D31 -0.99215 0.00008 0.00022 -0.00009 0.00013 -0.99201 D32 1.09553 0.00008 0.00023 0.00001 0.00024 1.09577 D33 -3.08714 0.00008 0.00026 -0.00007 0.00019 -3.08695 D34 1.02214 0.00009 0.00020 -0.00001 0.00019 1.02233 D35 3.10981 0.00009 0.00021 0.00009 0.00030 3.11011 D36 -1.07285 0.00009 0.00024 0.00001 0.00025 -1.07261 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001378 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-2.289228D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.093 -DE/DX = 0.0 ! ! R4 R(1,10) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5394 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5331 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0968 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0925 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0921 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3463 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3075 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9356 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8743 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5435 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6574 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9187 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 110.8336 -DE/DX = -0.0004 ! ! A9 A(1,2,17) 107.4904 -DE/DX = 0.0003 ! ! A10 A(3,2,13) 112.2411 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.3356 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.7908 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.662 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.5311 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9809 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.4732 -DE/DX = 0.0004 ! ! A17 A(4,3,12) 109.8569 -DE/DX = -0.0004 ! ! A18 A(11,3,12) 105.9712 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0495 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9502 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.091 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5945 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3224 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6246 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.0804 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.6764 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.0518 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6087 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4831 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7489 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.8585 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) 55.7603 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -61.7996 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -58.4509 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 176.1678 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 58.6079 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 61.4044 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -63.9769 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 178.4632 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 164.0002 -DE/DX = 0.0009 ! ! D11 D(1,2,3,11) 42.5582 -DE/DX = 0.0004 ! ! D12 D(1,2,3,12) -72.4142 -DE/DX = 0.0004 ! ! D13 D(13,2,3,4) -71.4124 -DE/DX = 0.0005 ! ! D14 D(13,2,3,11) 167.1456 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 52.1732 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 46.8465 -DE/DX = 0.0005 ! ! D17 D(17,2,3,11) -74.5955 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 170.4321 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.7301 -DE/DX = -0.0001 ! ! D20 D(1,2,13,15) 61.7426 -DE/DX = -0.0001 ! ! D21 D(1,2,13,16) -177.9641 -DE/DX = -0.0001 ! ! D22 D(3,2,13,14) 177.6354 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -62.8918 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 57.4014 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 59.6461 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 179.1188 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -60.5879 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -178.3195 -DE/DX = -0.0002 ! ! D29 D(2,3,4,6) -58.7046 -DE/DX = -0.0002 ! ! D30 D(2,3,4,7) 61.6463 -DE/DX = -0.0002 ! ! D31 D(11,3,4,5) -56.8458 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 62.7691 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -176.8799 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 58.5641 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 178.179 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -61.47 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00947877 RMS(Int)= 0.00630185 Iteration 2 RMS(Cart)= 0.00006888 RMS(Int)= 0.00630173 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00630173 Iteration 1 RMS(Cart)= 0.00632035 RMS(Int)= 0.00421057 Iteration 2 RMS(Cart)= 0.00421728 RMS(Int)= 0.00465393 Iteration 3 RMS(Cart)= 0.00281506 RMS(Int)= 0.00535410 Iteration 4 RMS(Cart)= 0.00187955 RMS(Int)= 0.00594169 Iteration 5 RMS(Cart)= 0.00125515 RMS(Int)= 0.00637265 Iteration 6 RMS(Cart)= 0.00083828 RMS(Int)= 0.00667426 Iteration 7 RMS(Cart)= 0.00055991 RMS(Int)= 0.00688101 Iteration 8 RMS(Cart)= 0.00037400 RMS(Int)= 0.00702126 Iteration 9 RMS(Cart)= 0.00024983 RMS(Int)= 0.00711585 Iteration 10 RMS(Cart)= 0.00016688 RMS(Int)= 0.00717942 Iteration 11 RMS(Cart)= 0.00011148 RMS(Int)= 0.00722206 Iteration 12 RMS(Cart)= 0.00007447 RMS(Int)= 0.00725061 Iteration 13 RMS(Cart)= 0.00004975 RMS(Int)= 0.00726971 Iteration 14 RMS(Cart)= 0.00003323 RMS(Int)= 0.00728249 Iteration 15 RMS(Cart)= 0.00002220 RMS(Int)= 0.00729103 Iteration 16 RMS(Cart)= 0.00001483 RMS(Int)= 0.00729674 Iteration 17 RMS(Cart)= 0.00000991 RMS(Int)= 0.00730056 Iteration 18 RMS(Cart)= 0.00000662 RMS(Int)= 0.00730311 Iteration 19 RMS(Cart)= 0.00000442 RMS(Int)= 0.00730481 Iteration 20 RMS(Cart)= 0.00000295 RMS(Int)= 0.00730595 Iteration 21 RMS(Cart)= 0.00000197 RMS(Int)= 0.00730671 Iteration 22 RMS(Cart)= 0.00000132 RMS(Int)= 0.00730722 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00730756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430804 -1.120760 -0.138311 2 6 0 0.194595 -0.175766 0.893901 3 6 0 1.690075 -0.477560 1.098976 4 6 0 2.454289 0.589459 1.886207 5 1 0 3.509986 0.324854 1.983219 6 1 0 2.401406 1.559334 1.383343 7 1 0 2.057147 0.718207 2.895877 8 1 0 -1.490572 -0.899301 -0.289787 9 1 0 0.070509 -1.039521 -1.106231 10 1 0 -0.354905 -2.163014 0.188646 11 1 0 2.152584 -0.624516 0.116841 12 1 0 1.793178 -1.433209 1.627185 13 6 0 -0.601643 -0.264759 2.200993 14 1 0 -1.652334 -0.010183 2.039596 15 1 0 -0.565589 -1.280900 2.607133 16 1 0 -0.213348 0.412815 2.964355 17 1 0 0.116859 0.855202 0.523612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532840 0.000000 3 C 2.538250 1.539349 0.000000 4 C 3.917561 2.583884 1.530453 0.000000 5 H 4.703245 3.525486 2.176656 1.092668 0.000000 6 H 4.185660 2.849586 2.176188 1.093767 1.764296 7 H 4.333359 2.876839 2.189396 1.092580 1.760230 8 H 1.093205 2.182752 3.496147 4.744817 5.627672 9 H 1.093061 2.182200 2.793158 4.158205 4.820396 10 H 1.094968 2.179103 2.802034 4.283619 4.934304 11 H 2.642963 2.153815 1.095491 2.166891 2.495438 12 H 2.856693 2.162021 1.096768 2.143676 2.482937 13 C 2.496852 1.533103 2.551802 3.188652 4.159394 14 H 2.732910 2.179721 3.503556 4.153005 5.173488 15 H 2.753412 2.175860 2.829826 3.624589 4.424707 16 H 3.467806 2.190805 2.809880 2.882689 3.851439 17 H 2.154647 1.098204 2.140632 2.718614 3.731626 6 7 8 9 10 6 H 0.000000 7 H 1.764587 0.000000 8 H 4.898137 5.034988 0.000000 9 H 4.287786 4.801376 1.767262 0.000000 10 H 4.783349 4.631256 1.765109 1.766329 0.000000 11 H 2.536758 3.087889 3.676063 2.450137 2.942725 12 H 3.063449 2.511544 3.839643 3.254864 2.686311 13 C 3.607516 2.918604 2.719711 3.462625 2.777372 14 H 4.396233 3.876084 2.498544 3.731481 3.121541 15 H 4.285750 3.310370 3.064858 3.775176 2.582942 16 H 3.263593 2.291965 3.733951 4.331227 3.789392 17 H 2.540491 3.067756 2.514704 2.499703 3.073173 11 12 13 14 15 11 H 0.000000 12 H 1.750513 0.000000 13 C 3.472590 2.725748 0.000000 14 H 4.307179 3.750552 1.093074 0.000000 15 H 3.744444 2.558766 1.094893 1.765739 0.000000 16 H 3.844740 3.036771 1.092063 1.762041 1.766452 17 H 2.549354 3.043804 2.141066 2.485386 3.061001 16 17 16 H 0.000000 17 H 2.502392 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3381431 3.3001296 2.5481514 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9885558439 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.41D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004513 0.003061 -0.008275 Rot= 1.000000 0.000416 0.000258 0.000233 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.833231045 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002023705 0.001108314 -0.002344206 2 6 -0.002044627 -0.001946230 0.002426392 3 6 -0.001093626 -0.001935726 0.002291807 4 6 0.000398200 0.001198330 -0.002056745 5 1 -0.000023023 0.000013607 -0.000113960 6 1 0.000260176 0.000396794 0.000263861 7 1 -0.000125741 -0.000387879 -0.000400174 8 1 0.000225139 0.000143314 -0.000005624 9 1 -0.000155099 -0.000380369 -0.000484649 10 1 0.000209059 0.000381880 0.000243130 11 1 0.001230665 0.001614110 0.000651226 12 1 -0.001129251 -0.001341539 -0.001377125 13 6 0.001042160 0.001914308 0.002098997 14 1 0.000127628 0.000032920 -0.000070690 15 1 0.000098369 0.000056893 -0.000097454 16 1 -0.000372639 -0.000027941 0.000391241 17 1 -0.000671095 -0.000840787 -0.001416027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426392 RMS 0.001122192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585830 RMS 0.000823496 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 43 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00273 0.00320 0.01459 0.03780 Eigenvalues --- 0.04026 0.04438 0.04658 0.04820 0.04854 Eigenvalues --- 0.05287 0.05330 0.05411 0.05504 0.07967 Eigenvalues --- 0.10671 0.12084 0.12329 0.12507 0.13239 Eigenvalues --- 0.13935 0.14888 0.15265 0.15881 0.16199 Eigenvalues --- 0.17900 0.18910 0.21765 0.26687 0.28690 Eigenvalues --- 0.29274 0.29889 0.33020 0.33739 0.34155 Eigenvalues --- 0.34322 0.34395 0.34609 0.34692 0.34853 Eigenvalues --- 0.35025 0.35071 0.35264 0.354091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.64662216D-04 EMin= 2.50004157D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02664588 RMS(Int)= 0.00039560 Iteration 2 RMS(Cart)= 0.00041920 RMS(Int)= 0.00007013 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007013 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89665 0.00003 0.00000 -0.00003 -0.00003 2.89661 R2 2.06586 -0.00019 0.00000 0.00004 0.00004 2.06590 R3 2.06559 0.00033 0.00000 0.00006 0.00006 2.06565 R4 2.06919 -0.00028 0.00000 -0.00015 -0.00015 2.06904 R5 2.90895 -0.00048 0.00000 -0.00166 -0.00166 2.90729 R6 2.89715 0.00140 0.00000 0.00009 0.00009 2.89724 R7 2.07531 -0.00026 0.00000 0.00025 0.00025 2.07556 R8 2.89214 -0.00008 0.00000 -0.00006 -0.00006 2.89208 R9 2.07018 -0.00028 0.00000 -0.00032 -0.00032 2.06986 R10 2.07259 0.00040 0.00000 0.00063 0.00063 2.07323 R11 2.06484 -0.00004 0.00000 0.00002 0.00002 2.06486 R12 2.06692 0.00022 0.00000 0.00022 0.00022 2.06714 R13 2.06468 -0.00037 0.00000 -0.00035 -0.00035 2.06433 R14 2.06561 -0.00010 0.00000 -0.00019 -0.00019 2.06542 R15 2.06905 -0.00009 0.00000 0.00022 0.00022 2.06927 R16 2.06370 0.00012 0.00000 -0.00032 -0.00032 2.06338 A1 1.94329 -0.00020 0.00000 -0.00023 -0.00023 1.94306 A2 1.94267 0.00092 0.00000 0.00082 0.00082 1.94349 A3 1.93634 -0.00072 0.00000 0.00026 0.00026 1.93660 A4 1.88268 -0.00027 0.00000 -0.00080 -0.00080 1.88188 A5 1.87695 0.00036 0.00000 -0.00003 -0.00003 1.87693 A6 1.87902 -0.00009 0.00000 -0.00008 -0.00008 1.87894 A7 1.94466 -0.00210 0.00000 -0.01037 -0.01058 1.93408 A8 1.90333 0.00359 0.00000 0.02845 0.02853 1.93186 A9 1.89950 -0.00121 0.00000 -0.02078 -0.02087 1.87864 A10 1.96016 -0.00094 0.00000 0.00053 0.00054 1.96070 A11 1.87312 0.00124 0.00000 0.00040 0.00021 1.87333 A12 1.88094 -0.00063 0.00000 0.00052 0.00068 1.88162 A13 2.00088 0.00016 0.00000 0.00298 0.00284 2.00372 A14 1.89339 0.00108 0.00000 -0.00030 -0.00042 1.89296 A15 1.90320 -0.00123 0.00000 -0.00267 -0.00286 1.90034 A16 1.92182 -0.00193 0.00000 -0.02471 -0.02467 1.89715 A17 1.88895 0.00189 0.00000 0.02449 0.02452 1.91347 A18 1.84959 0.00002 0.00000 0.00017 0.00033 1.84992 A19 1.93829 -0.00009 0.00000 -0.00063 -0.00063 1.93766 A20 1.93648 0.00086 0.00000 0.00139 0.00139 1.93787 A21 1.95627 -0.00075 0.00000 -0.00033 -0.00033 1.95594 A22 1.87787 -0.00028 0.00000 -0.00039 -0.00039 1.87748 A23 1.87306 0.00029 0.00000 -0.00042 -0.00042 1.87264 A24 1.87843 -0.00003 0.00000 0.00034 0.00034 1.87877 A25 1.93887 -0.00026 0.00000 -0.00046 -0.00046 1.93841 A26 1.93160 -0.00027 0.00000 -0.00015 -0.00015 1.93145 A27 1.95549 0.00082 0.00000 0.00031 0.00031 1.95580 A28 1.87818 0.00016 0.00000 0.00009 0.00009 1.87828 A29 1.87600 -0.00026 0.00000 0.00006 0.00006 1.87606 A30 1.88055 -0.00021 0.00000 0.00017 0.00017 1.88073 D1 -3.13238 0.00006 0.00000 0.02027 0.02018 -3.11220 D2 0.97728 0.00015 0.00000 0.00642 0.00637 0.98365 D3 -1.07033 -0.00042 0.00000 0.00153 0.00167 -1.06865 D4 -1.03104 0.00021 0.00000 0.01966 0.01957 -1.01147 D5 3.07863 0.00030 0.00000 0.00581 0.00576 3.08438 D6 1.03102 -0.00028 0.00000 0.00092 0.00106 1.03208 D7 1.06098 0.00022 0.00000 0.02028 0.02019 1.08117 D8 -1.11254 0.00031 0.00000 0.00643 0.00638 -1.10616 D9 3.12304 -0.00026 0.00000 0.00155 0.00168 3.12472 D10 2.93215 -0.00233 0.00000 0.00000 0.00001 2.93216 D11 0.77632 -0.00075 0.00000 0.03042 0.03044 0.80677 D12 -1.23052 -0.00069 0.00000 0.03180 0.03179 -1.19873 D13 -1.20980 0.00011 0.00000 0.02982 0.02978 -1.18001 D14 2.91756 0.00169 0.00000 0.06025 0.06022 2.97778 D15 0.91072 0.00174 0.00000 0.06162 0.06156 0.97228 D16 0.85430 -0.00042 0.00000 0.03102 0.03106 0.88535 D17 -1.30153 0.00116 0.00000 0.06145 0.06149 -1.24004 D18 2.97481 0.00121 0.00000 0.06283 0.06284 3.03765 D19 -1.01477 -0.00022 0.00000 0.02004 0.02005 -0.99472 D20 1.07055 -0.00037 0.00000 0.01975 0.01976 1.09032 D21 -3.11331 -0.00026 0.00000 0.02007 0.02009 -3.09322 D22 3.10402 0.00052 0.00000 0.01227 0.01220 3.11622 D23 -1.09384 0.00037 0.00000 0.01199 0.01192 -1.08193 D24 1.00548 0.00048 0.00000 0.01231 0.01224 1.01772 D25 1.04456 -0.00006 0.00000 0.01114 0.01120 1.05575 D26 3.12988 -0.00021 0.00000 0.01085 0.01091 3.14079 D27 -1.05398 -0.00010 0.00000 0.01117 0.01123 -1.04275 D28 -3.12575 -0.00012 0.00000 0.02827 0.02829 -3.09745 D29 -1.03799 0.00003 0.00000 0.02828 0.02831 -1.00969 D30 1.06252 0.00008 0.00000 0.02946 0.02948 1.09200 D31 -0.98520 -0.00009 0.00000 0.01078 0.01087 -0.97434 D32 1.10255 0.00007 0.00000 0.01079 0.01088 1.11343 D33 -3.08012 0.00012 0.00000 0.01197 0.01206 -3.06806 D34 1.02915 -0.00005 0.00000 0.01143 0.01132 1.04047 D35 3.11690 0.00011 0.00000 0.01144 0.01133 3.12824 D36 -1.06577 0.00016 0.00000 0.01262 0.01251 -1.05326 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.079894 0.001800 NO RMS Displacement 0.026642 0.001200 NO Predicted change in Energy=-2.904180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422631 -1.128779 -0.143348 2 6 0 0.186739 -0.183604 0.898217 3 6 0 1.682814 -0.481578 1.097878 4 6 0 2.448153 0.578778 1.892920 5 1 0 3.509695 0.328456 1.959354 6 1 0 2.369461 1.559953 1.415761 7 1 0 2.072935 0.676184 2.914219 8 1 0 -1.479069 -0.904937 -0.313587 9 1 0 0.094859 -1.050388 -1.102990 10 1 0 -0.355047 -2.170696 0.186239 11 1 0 2.149933 -0.586930 0.112773 12 1 0 1.788125 -1.457321 1.588255 13 6 0 -0.600348 -0.246046 2.212429 14 1 0 -1.654379 -0.006291 2.050796 15 1 0 -0.551554 -1.250941 2.644693 16 1 0 -0.214488 0.455094 2.955226 17 1 0 0.106233 0.839428 0.506721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532822 0.000000 3 C 2.528321 1.538471 0.000000 4 C 3.911973 2.585469 1.530421 0.000000 5 H 4.691276 3.525656 2.176187 1.092679 0.000000 6 H 4.178023 2.841147 2.177241 1.093882 1.764146 7 H 4.339869 2.891581 2.188996 1.092396 1.759818 8 H 1.093228 2.182592 3.488405 4.742695 5.619189 9 H 1.093093 2.182792 2.772898 4.143386 4.789600 10 H 1.094891 2.179215 2.799479 4.281389 4.932132 11 H 2.641455 2.152609 1.095322 2.148659 2.469159 12 H 2.827337 2.159386 1.097103 2.161980 2.508090 13 C 2.522001 1.533153 2.551573 3.174236 4.157709 14 H 2.755259 2.179357 3.502972 4.147047 5.175720 15 H 2.793693 2.175883 2.824351 3.593227 4.411114 16 H 3.486135 2.190937 2.815466 2.869399 3.857115 17 H 2.139188 1.098337 2.140124 2.733875 3.735611 6 7 8 9 10 6 H 0.000000 7 H 1.764753 0.000000 8 H 4.886462 5.053258 0.000000 9 H 4.281565 4.799146 1.766794 0.000000 10 H 4.780419 4.630519 1.765048 1.766243 0.000000 11 H 2.520928 3.074002 3.667774 2.432324 2.964563 12 H 3.077604 2.528071 3.820562 3.205549 2.658523 13 C 3.565961 2.913668 2.754459 3.481707 2.805334 14 H 4.364365 3.886405 2.535470 3.754509 3.138389 15 H 4.236004 3.267170 3.119523 3.808306 2.632216 16 H 3.204288 2.298449 3.759519 4.339502 3.818614 17 H 2.543169 3.112975 2.495776 2.482479 3.062080 11 12 13 14 15 11 H 0.000000 12 H 1.750866 0.000000 13 C 3.476896 2.749834 0.000000 14 H 4.308813 3.764342 1.092973 0.000000 15 H 3.761591 2.575413 1.095010 1.765811 0.000000 16 H 3.841333 3.088106 1.091893 1.761861 1.766522 17 H 2.523173 3.045248 2.141716 2.489812 3.061576 16 17 16 H 0.000000 17 H 2.499149 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2562296 3.3234044 2.5479774 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9607453083 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.45D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000569 -0.004730 0.001416 Rot= 0.999999 0.000892 0.000513 0.000803 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833522064 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166802 -0.000290494 0.000252526 2 6 -0.000032560 0.000495739 -0.000346491 3 6 0.000144259 0.000031576 -0.000162849 4 6 -0.000068902 -0.000217833 0.000436155 5 1 -0.000020061 -0.000017414 -0.000058502 6 1 0.000000417 -0.000000566 0.000010071 7 1 0.000057818 0.000005654 -0.000091002 8 1 0.000035426 -0.000001184 0.000025302 9 1 0.000033793 -0.000011405 0.000000516 10 1 0.000049787 0.000044988 0.000055697 11 1 0.000105118 0.000048322 -0.000057467 12 1 -0.000017648 0.000010218 -0.000118190 13 6 0.000139364 -0.000026317 0.000097946 14 1 -0.000031130 -0.000011393 -0.000042404 15 1 -0.000040874 0.000026380 0.000018475 16 1 -0.000112803 -0.000015363 0.000011777 17 1 -0.000075203 -0.000070909 -0.000031560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495739 RMS 0.000136585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356283 RMS 0.000094090 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 43 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.91D-04 DEPred=-2.90D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.0735D+00 5.0310D-01 Trust test= 1.00D+00 RLast= 1.68D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00273 0.00320 0.01478 0.03772 Eigenvalues --- 0.04031 0.04472 0.04655 0.04801 0.04863 Eigenvalues --- 0.05267 0.05329 0.05410 0.05505 0.07974 Eigenvalues --- 0.10648 0.12093 0.12332 0.12498 0.13163 Eigenvalues --- 0.13950 0.14825 0.15341 0.15884 0.16190 Eigenvalues --- 0.17756 0.18952 0.21797 0.26833 0.28617 Eigenvalues --- 0.29270 0.29871 0.33017 0.33740 0.34152 Eigenvalues --- 0.34323 0.34396 0.34613 0.34692 0.34851 Eigenvalues --- 0.35025 0.35079 0.35267 0.353961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.41544976D-06 EMin= 2.49839856D-03 Quartic linear search produced a step of 0.03283. Iteration 1 RMS(Cart)= 0.00350029 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89661 -0.00005 -0.00000 0.00017 0.00017 2.89678 R2 2.06590 -0.00004 0.00000 -0.00012 -0.00012 2.06578 R3 2.06565 0.00001 0.00000 -0.00004 -0.00004 2.06561 R4 2.06904 -0.00002 -0.00000 -0.00002 -0.00003 2.06902 R5 2.90729 0.00022 -0.00005 0.00067 0.00061 2.90790 R6 2.89724 0.00010 0.00000 0.00011 0.00012 2.89736 R7 2.07556 -0.00005 0.00001 -0.00017 -0.00016 2.07539 R8 2.89208 -0.00002 -0.00000 -0.00005 -0.00005 2.89203 R9 2.06986 0.00009 -0.00001 0.00031 0.00030 2.07016 R10 2.07323 -0.00006 0.00002 -0.00019 -0.00016 2.07306 R11 2.06486 -0.00002 0.00000 -0.00006 -0.00006 2.06480 R12 2.06714 -0.00001 0.00001 -0.00001 -0.00000 2.06713 R13 2.06433 -0.00010 -0.00001 -0.00029 -0.00030 2.06403 R14 2.06542 0.00003 -0.00001 0.00014 0.00013 2.06555 R15 2.06927 -0.00002 0.00001 -0.00005 -0.00004 2.06923 R16 2.06338 -0.00004 -0.00001 -0.00010 -0.00011 2.06326 A1 1.94306 0.00001 -0.00001 0.00022 0.00021 1.94327 A2 1.94349 0.00001 0.00003 -0.00003 -0.00000 1.94348 A3 1.93660 -0.00012 0.00001 -0.00100 -0.00099 1.93561 A4 1.88188 0.00002 -0.00003 0.00054 0.00052 1.88240 A5 1.87693 0.00005 -0.00000 0.00026 0.00026 1.87718 A6 1.87894 0.00004 -0.00000 0.00006 0.00006 1.87900 A7 1.93408 -0.00010 -0.00035 -0.00095 -0.00130 1.93278 A8 1.93186 -0.00019 0.00094 -0.00102 -0.00008 1.93178 A9 1.87864 0.00016 -0.00069 0.00024 -0.00045 1.87819 A10 1.96070 0.00014 0.00002 0.00071 0.00072 1.96142 A11 1.87333 0.00005 0.00001 0.00087 0.00087 1.87420 A12 1.88162 -0.00004 0.00002 0.00023 0.00026 1.88188 A13 2.00372 0.00021 0.00009 0.00134 0.00143 2.00515 A14 1.89296 -0.00003 -0.00001 -0.00063 -0.00064 1.89232 A15 1.90034 -0.00008 -0.00009 0.00012 0.00002 1.90035 A16 1.89715 0.00002 -0.00081 -0.00085 -0.00166 1.89549 A17 1.91347 -0.00015 0.00080 0.00036 0.00117 1.91464 A18 1.84992 0.00002 0.00001 -0.00050 -0.00048 1.84944 A19 1.93766 -0.00008 -0.00002 -0.00081 -0.00083 1.93684 A20 1.93787 0.00001 0.00005 -0.00017 -0.00013 1.93774 A21 1.95594 0.00006 -0.00001 0.00086 0.00084 1.95679 A22 1.87748 0.00001 -0.00001 -0.00013 -0.00015 1.87733 A23 1.87264 0.00002 -0.00001 0.00028 0.00026 1.87290 A24 1.87877 -0.00002 0.00001 -0.00002 -0.00001 1.87876 A25 1.93841 -0.00010 -0.00002 -0.00090 -0.00092 1.93749 A26 1.93145 0.00006 -0.00000 0.00048 0.00047 1.93192 A27 1.95580 0.00014 0.00001 0.00107 0.00108 1.95688 A28 1.87828 -0.00001 0.00000 -0.00048 -0.00048 1.87780 A29 1.87606 -0.00004 0.00000 -0.00037 -0.00037 1.87569 A30 1.88073 -0.00006 0.00001 0.00015 0.00016 1.88088 D1 -3.11220 -0.00006 0.00066 -0.00052 0.00014 -3.11206 D2 0.98365 -0.00002 0.00021 0.00000 0.00021 0.98386 D3 -1.06865 0.00004 0.00005 0.00015 0.00021 -1.06845 D4 -1.01147 -0.00002 0.00064 0.00030 0.00094 -1.01053 D5 3.08438 0.00001 0.00019 0.00082 0.00101 3.08539 D6 1.03208 0.00008 0.00003 0.00096 0.00100 1.03309 D7 1.08117 -0.00005 0.00066 -0.00032 0.00034 1.08151 D8 -1.10616 -0.00002 0.00021 0.00020 0.00041 -1.10575 D9 3.12472 0.00005 0.00006 0.00035 0.00041 3.12513 D10 2.93216 0.00036 0.00000 0.00000 -0.00000 2.93216 D11 0.80677 0.00021 0.00100 0.00067 0.00167 0.80843 D12 -1.19873 0.00025 0.00104 0.00152 0.00256 -1.19617 D13 -1.18001 0.00013 0.00098 -0.00153 -0.00055 -1.18057 D14 2.97778 -0.00001 0.00198 -0.00086 0.00111 2.97889 D15 0.97228 0.00002 0.00202 -0.00001 0.00201 0.97429 D16 0.88535 0.00019 0.00102 -0.00028 0.00074 0.88609 D17 -1.24004 0.00005 0.00202 0.00038 0.00240 -1.23763 D18 3.03765 0.00009 0.00206 0.00124 0.00330 3.04095 D19 -0.99472 -0.00006 0.00066 0.00429 0.00495 -0.98977 D20 1.09032 -0.00010 0.00065 0.00341 0.00406 1.09438 D21 -3.09322 -0.00004 0.00066 0.00466 0.00532 -3.08790 D22 3.11622 0.00012 0.00040 0.00578 0.00618 3.12240 D23 -1.08193 0.00008 0.00039 0.00491 0.00529 -1.07663 D24 1.01772 0.00014 0.00040 0.00615 0.00655 1.02427 D25 1.05575 0.00000 0.00037 0.00415 0.00452 1.06027 D26 3.14079 -0.00004 0.00036 0.00327 0.00363 -3.13876 D27 -1.04275 0.00002 0.00037 0.00452 0.00489 -1.03786 D28 -3.09745 -0.00004 0.00093 0.00491 0.00584 -3.09162 D29 -1.00969 -0.00007 0.00093 0.00409 0.00502 -1.00466 D30 1.09200 -0.00005 0.00097 0.00453 0.00550 1.09750 D31 -0.97434 0.00008 0.00036 0.00437 0.00473 -0.96961 D32 1.11343 0.00005 0.00036 0.00355 0.00391 1.11734 D33 -3.06806 0.00007 0.00040 0.00399 0.00439 -3.06368 D34 1.04047 0.00003 0.00037 0.00350 0.00387 1.04434 D35 3.12824 -0.00000 0.00037 0.00268 0.00305 3.13129 D36 -1.05326 0.00002 0.00041 0.00312 0.00353 -1.04973 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.013401 0.001800 NO RMS Displacement 0.003499 0.001200 NO Predicted change in Energy=-1.995213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421998 -1.128576 -0.143040 2 6 0 0.186031 -0.182651 0.898755 3 6 0 1.682300 -0.481294 1.098464 4 6 0 2.449906 0.577610 1.893203 5 1 0 3.511919 0.327839 1.953326 6 1 0 2.368183 1.559957 1.418980 7 1 0 2.079861 0.672146 2.916488 8 1 0 -1.478323 -0.905446 -0.314492 9 1 0 0.096852 -1.050941 -1.101983 10 1 0 -0.353963 -2.169974 0.188043 11 1 0 2.149153 -0.585100 0.112892 12 1 0 1.787301 -1.458156 1.586482 13 6 0 -0.602171 -0.245196 2.212366 14 1 0 -1.657069 -0.010869 2.047963 15 1 0 -0.550011 -1.248680 2.647451 16 1 0 -0.221580 0.459762 2.954177 17 1 0 0.105039 0.839952 0.506480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532910 0.000000 3 C 2.527524 1.538795 0.000000 4 C 3.912185 2.586900 1.530394 0.000000 5 H 4.689521 3.526223 2.175545 1.092645 0.000000 6 H 4.177707 2.840617 2.177125 1.093879 1.764022 7 H 4.343111 2.896293 2.189449 1.092238 1.759835 8 H 1.093163 2.182768 3.487963 4.743875 5.618408 9 H 1.093071 2.182850 2.771301 4.142484 4.785251 10 H 1.094876 2.178568 2.797655 4.280008 4.929538 11 H 2.640395 2.152532 1.095482 2.147523 2.465317 12 H 2.825044 2.159617 1.097017 2.162745 2.509713 13 C 2.522055 1.533215 2.552514 3.177114 4.161876 14 H 2.752302 2.178808 3.503459 4.151807 5.180938 15 H 2.796006 2.176261 2.823376 3.592176 4.412086 16 H 3.486508 2.191711 2.820286 2.876872 3.867573 17 H 2.138866 1.098252 2.141002 2.736828 3.736637 6 7 8 9 10 6 H 0.000000 7 H 1.764616 0.000000 8 H 4.886589 5.058527 0.000000 9 H 4.281470 4.800985 1.767057 0.000000 10 H 4.778878 4.630935 1.765150 1.766249 0.000000 11 H 2.520935 3.073373 3.666587 2.429993 2.963623 12 H 3.078065 2.528377 3.818834 3.201763 2.654681 13 C 3.565255 2.920719 2.754738 3.481777 2.804329 14 H 4.366436 3.896856 2.532471 3.752352 3.133548 15 H 4.232427 3.267749 3.122927 3.809959 2.633610 16 H 3.205329 2.311527 3.758642 4.340052 3.818970 17 H 2.544187 3.120292 2.495485 2.482478 3.061329 11 12 13 14 15 11 H 0.000000 12 H 1.750609 0.000000 13 C 3.477516 2.751832 0.000000 14 H 4.308314 3.764477 1.093044 0.000000 15 H 3.761624 2.575376 1.094988 1.765542 0.000000 16 H 3.845128 3.095900 1.091833 1.761631 1.766556 17 H 2.522714 3.045933 2.141901 2.491002 3.061900 16 17 16 H 0.000000 17 H 2.498489 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2531397 3.3221244 2.5466747 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9365994567 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.46D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000291 0.000445 0.000179 Rot= 1.000000 0.000029 0.000064 0.000131 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.833523801 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126938 -0.000338559 0.000392329 2 6 0.000120821 0.000365706 -0.000335380 3 6 0.000119321 0.000199069 -0.000482005 4 6 -0.000131809 -0.000249635 0.000419371 5 1 0.000005282 -0.000004012 -0.000000372 6 1 -0.000001709 -0.000003165 -0.000000274 7 1 -0.000026343 -0.000003423 0.000013679 8 1 0.000010881 0.000003855 0.000002937 9 1 0.000009134 0.000001442 -0.000007214 10 1 0.000003180 0.000003141 -0.000004670 11 1 0.000012322 0.000002116 -0.000017259 12 1 -0.000007743 0.000029645 -0.000010117 13 6 0.000006671 -0.000025170 0.000005646 14 1 -0.000012478 0.000006050 -0.000004377 15 1 -0.000000687 0.000009890 0.000002790 16 1 0.000022033 0.000011373 0.000005787 17 1 -0.000001937 -0.000008325 0.000019130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482005 RMS 0.000146335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460948 RMS 0.000089742 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 43 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-06 DEPred=-2.00D-06 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 1.0735D+00 6.5110D-02 Trust test= 8.70D-01 RLast= 2.17D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00257 0.00273 0.00322 0.01473 0.03770 Eigenvalues --- 0.04069 0.04478 0.04661 0.04827 0.04866 Eigenvalues --- 0.05293 0.05333 0.05417 0.05532 0.07979 Eigenvalues --- 0.10584 0.12078 0.12337 0.12490 0.13165 Eigenvalues --- 0.13922 0.15035 0.15446 0.15862 0.16212 Eigenvalues --- 0.17921 0.18969 0.22039 0.27138 0.28440 Eigenvalues --- 0.29305 0.30257 0.33035 0.33630 0.34070 Eigenvalues --- 0.34322 0.34402 0.34605 0.34707 0.34835 Eigenvalues --- 0.35025 0.35165 0.35268 0.354341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.21876868D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88659 0.11341 Iteration 1 RMS(Cart)= 0.00049924 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89678 -0.00002 -0.00002 -0.00007 -0.00009 2.89669 R2 2.06578 -0.00001 0.00001 -0.00004 -0.00003 2.06575 R3 2.06561 0.00001 0.00000 0.00003 0.00004 2.06564 R4 2.06902 -0.00000 0.00000 -0.00001 -0.00001 2.06901 R5 2.90790 -0.00003 -0.00007 0.00002 -0.00005 2.90785 R6 2.89736 0.00000 -0.00001 0.00006 0.00005 2.89740 R7 2.07539 -0.00001 0.00002 -0.00007 -0.00005 2.07534 R8 2.89203 -0.00003 0.00001 -0.00007 -0.00007 2.89196 R9 2.07016 0.00002 -0.00003 0.00008 0.00005 2.07021 R10 2.07306 -0.00003 0.00002 -0.00012 -0.00010 2.07296 R11 2.06480 0.00001 0.00001 0.00001 0.00001 2.06481 R12 2.06713 -0.00000 0.00000 -0.00001 -0.00001 2.06712 R13 2.06403 0.00002 0.00003 0.00002 0.00005 2.06408 R14 2.06555 0.00001 -0.00002 0.00005 0.00004 2.06559 R15 2.06923 -0.00001 0.00000 -0.00003 -0.00003 2.06920 R16 2.06326 0.00002 0.00001 0.00003 0.00004 2.06330 A1 1.94327 -0.00001 -0.00002 0.00002 -0.00000 1.94327 A2 1.94348 -0.00001 0.00000 -0.00006 -0.00005 1.94343 A3 1.93561 0.00000 0.00011 -0.00007 0.00004 1.93565 A4 1.88240 0.00000 -0.00006 0.00007 0.00001 1.88241 A5 1.87718 0.00000 -0.00003 0.00007 0.00004 1.87722 A6 1.87900 -0.00000 -0.00001 -0.00002 -0.00003 1.87897 A7 1.93278 0.00006 0.00015 -0.00009 0.00006 1.93284 A8 1.93178 -0.00018 0.00001 0.00010 0.00011 1.93189 A9 1.87819 0.00016 0.00005 0.00004 0.00009 1.87828 A10 1.96142 -0.00002 -0.00008 -0.00006 -0.00014 1.96128 A11 1.87420 0.00001 -0.00010 0.00011 0.00001 1.87421 A12 1.88188 -0.00001 -0.00003 -0.00011 -0.00013 1.88175 A13 2.00515 -0.00008 -0.00016 -0.00024 -0.00041 2.00474 A14 1.89232 0.00003 0.00007 0.00009 0.00016 1.89248 A15 1.90035 0.00003 -0.00000 0.00002 0.00002 1.90038 A16 1.89549 0.00021 0.00019 -0.00010 0.00009 1.89558 A17 1.91464 -0.00016 -0.00013 0.00020 0.00007 1.91470 A18 1.84944 -0.00001 0.00005 0.00005 0.00011 1.84955 A19 1.93684 0.00000 0.00009 0.00001 0.00011 1.93694 A20 1.93774 0.00000 0.00001 -0.00004 -0.00003 1.93771 A21 1.95679 -0.00003 -0.00010 -0.00012 -0.00021 1.95657 A22 1.87733 0.00000 0.00002 0.00004 0.00006 1.87739 A23 1.87290 0.00001 -0.00003 0.00012 0.00009 1.87299 A24 1.87876 0.00001 0.00000 0.00000 0.00000 1.87876 A25 1.93749 -0.00000 0.00010 -0.00010 0.00000 1.93749 A26 1.93192 0.00001 -0.00005 0.00013 0.00008 1.93200 A27 1.95688 -0.00002 -0.00012 -0.00004 -0.00017 1.95672 A28 1.87780 -0.00000 0.00005 0.00000 0.00006 1.87786 A29 1.87569 0.00001 0.00004 0.00001 0.00005 1.87573 A30 1.88088 0.00000 -0.00002 0.00000 -0.00001 1.88087 D1 -3.11206 -0.00008 -0.00002 0.00004 0.00003 -3.11203 D2 0.98386 0.00003 -0.00002 0.00011 0.00008 0.98394 D3 -1.06845 0.00005 -0.00002 0.00015 0.00013 -1.06832 D4 -1.01053 -0.00008 -0.00011 0.00011 0.00000 -1.01053 D5 3.08539 0.00003 -0.00011 0.00017 0.00006 3.08545 D6 1.03309 0.00005 -0.00011 0.00022 0.00010 1.03319 D7 1.08151 -0.00008 -0.00004 -0.00001 -0.00005 1.08146 D8 -1.10575 0.00003 -0.00005 0.00005 0.00001 -1.10574 D9 3.12513 0.00005 -0.00005 0.00010 0.00005 3.12518 D10 2.93216 0.00046 0.00000 0.00000 -0.00000 2.93216 D11 0.80843 0.00023 -0.00019 0.00023 0.00004 0.80847 D12 -1.19617 0.00021 -0.00029 0.00010 -0.00019 -1.19636 D13 -1.18057 0.00025 0.00006 0.00002 0.00009 -1.18048 D14 2.97889 0.00002 -0.00013 0.00025 0.00012 2.97901 D15 0.97429 0.00000 -0.00023 0.00013 -0.00010 0.97419 D16 0.88609 0.00024 -0.00008 -0.00007 -0.00015 0.88594 D17 -1.23763 0.00000 -0.00027 0.00016 -0.00012 -1.23775 D18 3.04095 -0.00001 -0.00037 0.00004 -0.00034 3.04061 D19 -0.98977 -0.00005 -0.00056 0.00009 -0.00047 -0.99024 D20 1.09438 -0.00005 -0.00046 0.00011 -0.00035 1.09403 D21 -3.08790 -0.00005 -0.00060 0.00018 -0.00043 -3.08833 D22 3.12240 0.00002 -0.00070 0.00017 -0.00053 3.12187 D23 -1.07663 0.00002 -0.00060 0.00019 -0.00041 -1.07704 D24 1.02427 0.00002 -0.00074 0.00026 -0.00049 1.02378 D25 1.06027 0.00002 -0.00051 0.00013 -0.00038 1.05989 D26 -3.13876 0.00003 -0.00041 0.00016 -0.00025 -3.13902 D27 -1.03786 0.00003 -0.00055 0.00022 -0.00033 -1.03819 D28 -3.09162 -0.00010 -0.00066 -0.00020 -0.00086 -3.09248 D29 -1.00466 -0.00009 -0.00057 -0.00017 -0.00074 -1.00540 D30 1.09750 -0.00010 -0.00062 -0.00028 -0.00090 1.09660 D31 -0.96961 0.00004 -0.00054 -0.00033 -0.00086 -0.97047 D32 1.11734 0.00004 -0.00044 -0.00030 -0.00074 1.11660 D33 -3.06368 0.00003 -0.00050 -0.00040 -0.00090 -3.06458 D34 1.04434 0.00005 -0.00044 -0.00021 -0.00065 1.04369 D35 3.13129 0.00006 -0.00035 -0.00018 -0.00052 3.13077 D36 -1.04973 0.00005 -0.00040 -0.00028 -0.00068 -1.05041 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002509 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-5.950008D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422034 -1.128538 -0.143079 2 6 0 0.186144 -0.182764 0.898697 3 6 0 1.682380 -0.481475 1.098324 4 6 0 2.449526 0.577663 1.893127 5 1 0 3.511483 0.327862 1.954225 6 1 0 2.368181 1.559808 1.418435 7 1 0 2.078534 0.672592 2.916062 8 1 0 -1.478332 -0.905288 -0.314447 9 1 0 0.096791 -1.050841 -1.102053 10 1 0 -0.354038 -2.169976 0.187870 11 1 0 2.149359 -0.585244 0.112779 12 1 0 1.787373 -1.458232 1.586436 13 6 0 -0.601819 -0.245274 2.212482 14 1 0 -1.656655 -0.010382 2.048370 15 1 0 -0.549999 -1.248828 2.647411 16 1 0 -0.220619 0.459402 2.954280 17 1 0 0.105160 0.839894 0.506637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532862 0.000000 3 C 2.527514 1.538767 0.000000 4 C 3.911918 2.586511 1.530359 0.000000 5 H 4.689599 3.526012 2.175594 1.092651 0.000000 6 H 4.177418 2.840417 2.177069 1.093873 1.764058 7 H 4.342263 2.895261 2.189288 1.092265 1.759918 8 H 1.093149 2.182714 3.487928 4.743479 5.618344 9 H 1.093091 2.182784 2.771268 4.142280 4.785580 10 H 1.094871 2.178551 2.797670 4.279882 4.929651 11 H 2.640585 2.152643 1.095507 2.147577 2.465779 12 H 2.825137 2.159569 1.096964 2.162723 2.509572 13 C 2.522131 1.533240 2.552392 3.176463 4.161061 14 H 2.752636 2.178846 3.503380 4.150978 5.180051 15 H 2.796011 2.176327 2.823476 3.591958 4.411587 16 H 3.486509 2.191632 2.819792 2.875709 3.866005 17 H 2.138875 1.098225 2.140965 2.736269 3.736405 6 7 8 9 10 6 H 0.000000 7 H 1.764634 0.000000 8 H 4.886229 5.057389 0.000000 9 H 4.281070 4.800289 1.767067 0.000000 10 H 4.778708 4.630403 1.765161 1.766242 0.000000 11 H 2.520688 3.073363 3.666755 2.430151 2.963783 12 H 3.078007 2.528456 3.818892 3.201876 2.654846 13 C 3.565071 2.919211 2.754862 3.481830 2.804447 14 H 4.365962 3.894994 2.532895 3.752638 3.134025 15 H 4.232564 3.266989 3.122887 3.809989 2.633677 16 H 3.204933 2.309332 3.758829 4.339979 3.818959 17 H 2.543799 3.118898 2.495453 2.482505 3.061338 11 12 13 14 15 11 H 0.000000 12 H 1.750658 0.000000 13 C 3.477543 2.751624 0.000000 14 H 4.308447 3.764437 1.093064 0.000000 15 H 3.761813 2.575428 1.094974 1.765584 0.000000 16 H 3.844763 3.095214 1.091854 1.761695 1.766553 17 H 2.522873 3.045848 2.141802 2.490763 3.061847 16 17 16 H 0.000000 17 H 2.498372 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2529938 3.3227499 2.5470660 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9431880438 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.46D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000043 -0.000055 -0.000003 Rot= 1.000000 -0.000008 -0.000013 -0.000011 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.833523861 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122034 -0.000338649 0.000369995 2 6 0.000111812 0.000346038 -0.000312889 3 6 0.000115538 0.000244364 -0.000499982 4 6 -0.000112483 -0.000257851 0.000444625 5 1 0.000000788 0.000000572 0.000000969 6 1 0.000000826 -0.000000590 0.000000129 7 1 0.000001467 0.000001407 0.000000315 8 1 0.000000986 0.000001028 -0.000000243 9 1 0.000000377 0.000000103 0.000000530 10 1 0.000001317 0.000002032 -0.000000884 11 1 0.000002176 -0.000000445 -0.000003324 12 1 -0.000000832 0.000002582 -0.000000419 13 6 0.000002524 -0.000004821 -0.000001928 14 1 -0.000000421 0.000000399 0.000000490 15 1 -0.000001144 0.000001342 0.000001238 16 1 -0.000000240 0.000000854 0.000000084 17 1 -0.000000654 0.000001637 0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499982 RMS 0.000146634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458907 RMS 0.000087996 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 43 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.00D-08 DEPred=-5.95D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.76D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00254 0.00270 0.00322 0.01482 0.03763 Eigenvalues --- 0.04075 0.04461 0.04655 0.04832 0.04849 Eigenvalues --- 0.05308 0.05333 0.05419 0.05506 0.07976 Eigenvalues --- 0.10593 0.12062 0.12352 0.12537 0.13177 Eigenvalues --- 0.13969 0.15026 0.15448 0.15791 0.16326 Eigenvalues --- 0.17880 0.18966 0.22300 0.27221 0.28482 Eigenvalues --- 0.29223 0.30621 0.32946 0.33430 0.34044 Eigenvalues --- 0.34340 0.34390 0.34599 0.34691 0.34770 Eigenvalues --- 0.35014 0.35165 0.35305 0.354701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.09541489D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15825 -0.14862 -0.00964 Iteration 1 RMS(Cart)= 0.00004893 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89669 0.00000 -0.00001 0.00003 0.00002 2.89670 R2 2.06575 -0.00000 -0.00001 0.00000 -0.00000 2.06575 R3 2.06564 -0.00000 0.00001 -0.00000 0.00000 2.06564 R4 2.06901 -0.00000 -0.00000 -0.00001 -0.00001 2.06900 R5 2.90785 0.00000 -0.00000 0.00000 0.00000 2.90785 R6 2.89740 -0.00000 0.00001 -0.00001 0.00000 2.89740 R7 2.07534 0.00000 -0.00001 0.00001 0.00000 2.07535 R8 2.89196 -0.00000 -0.00001 0.00001 -0.00000 2.89195 R9 2.07021 0.00000 0.00001 0.00000 0.00001 2.07022 R10 2.07296 -0.00000 -0.00002 0.00001 -0.00001 2.07295 R11 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R12 2.06712 -0.00000 -0.00000 0.00000 -0.00000 2.06712 R13 2.06408 0.00000 0.00001 -0.00000 0.00000 2.06408 R14 2.06559 0.00000 0.00001 -0.00000 0.00000 2.06559 R15 2.06920 -0.00000 -0.00000 0.00000 -0.00000 2.06920 R16 2.06330 0.00000 0.00001 -0.00000 0.00000 2.06331 A1 1.94327 -0.00000 0.00000 -0.00000 0.00000 1.94327 A2 1.94343 -0.00000 -0.00001 -0.00000 -0.00001 1.94342 A3 1.93565 -0.00000 -0.00000 -0.00000 -0.00000 1.93565 A4 1.88241 0.00000 0.00001 -0.00001 -0.00000 1.88241 A5 1.87722 0.00000 0.00001 0.00001 0.00002 1.87725 A6 1.87897 0.00000 -0.00000 -0.00000 -0.00001 1.87896 A7 1.93284 0.00006 -0.00000 0.00001 0.00000 1.93285 A8 1.93189 -0.00021 0.00002 -0.00004 -0.00002 1.93187 A9 1.87828 0.00016 0.00001 0.00001 0.00002 1.87830 A10 1.96128 0.00001 -0.00002 0.00001 -0.00001 1.96127 A11 1.87421 -0.00000 0.00001 0.00000 0.00001 1.87423 A12 1.88175 -0.00000 -0.00002 0.00001 -0.00001 1.88174 A13 2.00474 0.00000 -0.00005 0.00006 0.00001 2.00475 A14 1.89248 -0.00000 0.00002 -0.00001 0.00001 1.89249 A15 1.90038 0.00001 0.00000 -0.00002 -0.00002 1.90036 A16 1.89558 0.00019 -0.00000 0.00000 0.00000 1.89558 A17 1.91470 -0.00019 0.00002 -0.00003 -0.00001 1.91470 A18 1.84955 -0.00000 0.00001 -0.00001 0.00000 1.84956 A19 1.93694 0.00000 0.00001 -0.00000 0.00001 1.93695 A20 1.93771 0.00000 -0.00001 0.00001 0.00000 1.93772 A21 1.95657 0.00000 -0.00003 0.00004 0.00002 1.95659 A22 1.87739 -0.00000 0.00001 -0.00002 -0.00001 1.87738 A23 1.87299 -0.00000 0.00002 -0.00003 -0.00001 1.87298 A24 1.87876 -0.00000 0.00000 -0.00001 -0.00001 1.87875 A25 1.93749 -0.00000 -0.00001 0.00000 -0.00000 1.93749 A26 1.93200 0.00000 0.00002 0.00000 0.00002 1.93202 A27 1.95672 -0.00000 -0.00002 0.00002 0.00000 1.95672 A28 1.87786 -0.00000 0.00000 -0.00001 -0.00001 1.87785 A29 1.87573 -0.00000 0.00000 -0.00002 -0.00001 1.87572 A30 1.88087 -0.00000 -0.00000 -0.00000 -0.00000 1.88087 D1 -3.11203 -0.00007 0.00001 -0.00001 0.00000 -3.11203 D2 0.98394 0.00002 0.00002 0.00001 0.00002 0.98397 D3 -1.06832 0.00005 0.00002 0.00001 0.00003 -1.06829 D4 -1.01053 -0.00007 0.00001 -0.00002 -0.00001 -1.01054 D5 3.08545 0.00002 0.00002 -0.00000 0.00002 3.08546 D6 1.03319 0.00005 0.00003 -0.00000 0.00002 1.03321 D7 1.08146 -0.00007 -0.00000 -0.00002 -0.00002 1.08144 D8 -1.10574 0.00002 0.00001 -0.00001 -0.00000 -1.10575 D9 3.12518 0.00005 0.00001 -0.00001 0.00000 3.12519 D10 2.93216 0.00046 -0.00000 0.00000 -0.00000 2.93215 D11 0.80847 0.00022 0.00002 -0.00004 -0.00002 0.80845 D12 -1.19636 0.00022 -0.00000 -0.00001 -0.00002 -1.19637 D13 -1.18048 0.00024 0.00001 -0.00004 -0.00003 -1.18051 D14 2.97901 0.00000 0.00003 -0.00007 -0.00004 2.97897 D15 0.97419 0.00000 0.00000 -0.00005 -0.00005 0.97414 D16 0.88594 0.00024 -0.00002 -0.00002 -0.00003 0.88591 D17 -1.23775 0.00000 0.00000 -0.00005 -0.00005 -1.23780 D18 3.04061 0.00000 -0.00002 -0.00003 -0.00005 3.04056 D19 -0.99024 -0.00005 -0.00003 0.00003 0.00000 -0.99024 D20 1.09403 -0.00005 -0.00002 0.00002 0.00001 1.09404 D21 -3.08833 -0.00005 -0.00002 0.00004 0.00002 -3.08831 D22 3.12187 0.00002 -0.00002 0.00004 0.00002 3.12189 D23 -1.07704 0.00003 -0.00001 0.00004 0.00002 -1.07702 D24 1.02378 0.00003 -0.00001 0.00005 0.00004 1.02382 D25 1.05989 0.00002 -0.00002 0.00003 0.00001 1.05990 D26 -3.13902 0.00002 -0.00001 0.00002 0.00002 -3.13900 D27 -1.03819 0.00002 -0.00001 0.00003 0.00003 -1.03817 D28 -3.09248 -0.00009 -0.00008 -0.00004 -0.00012 -3.09259 D29 -1.00540 -0.00009 -0.00007 -0.00005 -0.00012 -1.00552 D30 1.09660 -0.00009 -0.00009 -0.00003 -0.00012 1.09649 D31 -0.97047 0.00004 -0.00009 -0.00000 -0.00009 -0.97057 D32 1.11660 0.00004 -0.00008 -0.00002 -0.00010 1.11650 D33 -3.06458 0.00004 -0.00010 0.00001 -0.00009 -3.06467 D34 1.04369 0.00005 -0.00006 -0.00003 -0.00010 1.04360 D35 3.13077 0.00005 -0.00005 -0.00005 -0.00010 3.13067 D36 -1.05041 0.00005 -0.00007 -0.00002 -0.00010 -1.05051 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-4.688121D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5332 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0923 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.095 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3411 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3502 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9047 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.854 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5571 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.657 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7437 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 110.6889 -DE/DX = -0.0002 ! ! A9 A(1,2,17) 107.6177 -DE/DX = 0.0002 ! ! A10 A(3,2,13) 112.3732 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.3845 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.8163 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8634 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.4311 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8835 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.6085 -DE/DX = 0.0002 ! ! A17 A(4,3,12) 109.7045 -DE/DX = -0.0002 ! ! A18 A(11,3,12) 105.9716 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9787 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0228 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1033 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5663 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3143 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.645 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.0103 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.6953 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.1116 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5933 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4716 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.766 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.3064 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) 56.3758 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -61.21 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -57.8991 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 176.7831 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 59.1973 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 61.9634 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -63.3545 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) 179.0597 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 168.0001 -DE/DX = 0.0005 ! ! D11 D(1,2,3,11) 46.3218 -DE/DX = 0.0002 ! ! D12 D(1,2,3,12) -68.5462 -DE/DX = 0.0002 ! ! D13 D(13,2,3,4) -67.6367 -DE/DX = 0.0002 ! ! D14 D(13,2,3,11) 170.685 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 55.8169 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 50.7605 -DE/DX = 0.0002 ! ! D17 D(17,2,3,11) -70.9178 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 174.2142 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.7367 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 62.6834 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -176.9482 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 178.8699 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -61.71 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 58.6584 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 60.7273 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) -179.8526 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -59.4841 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -177.1858 -DE/DX = -0.0001 ! ! D29 D(2,3,4,6) -57.6052 -DE/DX = -0.0001 ! ! D30 D(2,3,4,7) 62.8308 -DE/DX = -0.0001 ! ! D31 D(11,3,4,5) -55.604 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 63.9766 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) -175.5874 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 59.7991 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) 179.3798 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -60.1842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00943099 RMS(Int)= 0.00630211 Iteration 2 RMS(Cart)= 0.00006878 RMS(Int)= 0.00630199 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00630199 Iteration 1 RMS(Cart)= 0.00628968 RMS(Int)= 0.00421094 Iteration 2 RMS(Cart)= 0.00419744 RMS(Int)= 0.00465432 Iteration 3 RMS(Cart)= 0.00280216 RMS(Int)= 0.00535457 Iteration 4 RMS(Cart)= 0.00187114 RMS(Int)= 0.00594226 Iteration 5 RMS(Cart)= 0.00124965 RMS(Int)= 0.00637333 Iteration 6 RMS(Cart)= 0.00083468 RMS(Int)= 0.00667502 Iteration 7 RMS(Cart)= 0.00055755 RMS(Int)= 0.00688185 Iteration 8 RMS(Cart)= 0.00037245 RMS(Int)= 0.00702217 Iteration 9 RMS(Cart)= 0.00024881 RMS(Int)= 0.00711681 Iteration 10 RMS(Cart)= 0.00016622 RMS(Int)= 0.00718042 Iteration 11 RMS(Cart)= 0.00011104 RMS(Int)= 0.00722308 Iteration 12 RMS(Cart)= 0.00007418 RMS(Int)= 0.00725165 Iteration 13 RMS(Cart)= 0.00004956 RMS(Int)= 0.00727077 Iteration 14 RMS(Cart)= 0.00003311 RMS(Int)= 0.00728356 Iteration 15 RMS(Cart)= 0.00002212 RMS(Int)= 0.00729211 Iteration 16 RMS(Cart)= 0.00001478 RMS(Int)= 0.00729783 Iteration 17 RMS(Cart)= 0.00000987 RMS(Int)= 0.00730165 Iteration 18 RMS(Cart)= 0.00000660 RMS(Int)= 0.00730420 Iteration 19 RMS(Cart)= 0.00000441 RMS(Int)= 0.00730590 Iteration 20 RMS(Cart)= 0.00000294 RMS(Int)= 0.00730704 Iteration 21 RMS(Cart)= 0.00000197 RMS(Int)= 0.00730780 Iteration 22 RMS(Cart)= 0.00000131 RMS(Int)= 0.00730831 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00730865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434650 -1.139886 -0.128176 2 6 0 0.194832 -0.169628 0.877928 3 6 0 1.692443 -0.463844 1.073906 4 6 0 2.446871 0.570818 1.912082 5 1 0 3.508086 0.319877 1.980966 6 1 0 2.371477 1.567106 1.466682 7 1 0 2.060922 0.634007 2.931987 8 1 0 -1.494437 -0.920776 -0.282584 9 1 0 0.063909 -1.084936 -1.099446 10 1 0 -0.359209 -2.173203 0.225883 11 1 0 2.156984 -0.563485 0.086777 12 1 0 1.802709 -1.441284 1.559476 13 6 0 -0.591891 -0.237465 2.192193 14 1 0 -1.648320 -0.009322 2.028784 15 1 0 -0.533361 -1.240745 2.626903 16 1 0 -0.214774 0.469511 2.933892 17 1 0 0.109842 0.853637 0.488302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532937 0.000000 3 C 2.535066 1.538769 0.000000 4 C 3.923305 2.586390 1.530433 0.000000 5 H 4.703675 3.526182 2.175669 1.092655 0.000000 6 H 4.212567 2.846165 2.177181 1.093917 1.764072 7 H 4.328876 2.889165 2.189410 1.092316 1.759944 8 H 1.093160 2.182806 3.493573 4.751349 5.629219 9 H 1.093136 2.182875 2.785919 4.182025 4.829575 10 H 1.094894 2.178632 2.801844 4.271651 4.924605 11 H 2.663646 2.151996 1.095514 2.168506 2.488726 12 H 2.818650 2.160298 1.096962 2.141922 2.487499 13 C 2.494635 1.533240 2.553428 3.156874 4.143073 14 H 2.720965 2.178847 3.504152 4.137725 5.167125 15 H 2.758692 2.176343 2.823044 3.560128 4.380190 16 H 3.466232 2.191634 2.822795 2.852842 3.845795 17 H 2.156537 1.098227 2.140868 2.751152 3.749801 6 7 8 9 10 6 H 0.000000 7 H 1.764720 0.000000 8 H 4.918818 5.038987 0.000000 9 H 4.352380 4.816148 1.767103 0.000000 10 H 4.794386 4.589167 1.765178 1.766310 0.000000 11 H 2.547461 3.088435 3.687405 2.461707 2.990279 12 H 3.063089 2.501458 3.812517 3.196917 2.643495 13 C 3.544628 2.888628 2.721401 3.461672 2.769043 14 H 4.354291 3.871450 2.489348 3.724849 3.097521 15 H 4.203358 3.215287 3.080773 3.777127 2.581609 16 H 3.169560 2.281633 3.730436 4.331488 3.786570 17 H 2.565396 3.134732 2.513268 2.506216 3.074188 11 12 13 14 15 11 H 0.000000 12 H 1.750681 0.000000 13 C 3.477841 2.753837 0.000000 14 H 4.307996 3.765683 1.093067 0.000000 15 H 3.761499 2.576207 1.094975 1.765583 0.000000 16 H 3.846866 3.100064 1.091856 1.761692 1.766555 17 H 2.521953 3.046288 2.141536 2.491770 3.061660 16 17 16 H 0.000000 17 H 2.496765 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3687956 3.3122591 2.5503540 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0920409349 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.28D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004495 0.003280 -0.008235 Rot= 1.000000 0.000425 0.000262 0.000254 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.833281911 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002078707 0.001365005 -0.002765290 2 6 -0.002153865 -0.002244998 0.002784114 3 6 -0.001160234 -0.002314026 0.002694136 4 6 0.000521830 0.001546042 -0.002400683 5 1 -0.000013625 0.000021053 -0.000114651 6 1 0.000258377 0.000384806 0.000285794 7 1 -0.000134774 -0.000374899 -0.000420587 8 1 0.000223275 0.000147267 -0.000021377 9 1 -0.000154709 -0.000393987 -0.000478232 10 1 0.000217058 0.000398493 0.000233149 11 1 0.001226398 0.001568052 0.000734272 12 1 -0.001102789 -0.001274983 -0.001439182 13 6 0.001031535 0.001980150 0.002054517 14 1 0.000129842 0.000029835 -0.000073242 15 1 0.000096016 0.000056167 -0.000089719 16 1 -0.000362102 -0.000017314 0.000393096 17 1 -0.000700941 -0.000876664 -0.001376114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784114 RMS 0.001229831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003795330 RMS 0.000872473 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 44 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00270 0.00322 0.01479 0.03762 Eigenvalues --- 0.04080 0.04432 0.04655 0.04827 0.04858 Eigenvalues --- 0.05309 0.05339 0.05414 0.05507 0.07977 Eigenvalues --- 0.10621 0.12062 0.12356 0.12542 0.13191 Eigenvalues --- 0.13938 0.15022 0.15451 0.15790 0.16331 Eigenvalues --- 0.17906 0.18921 0.22293 0.27217 0.28482 Eigenvalues --- 0.29227 0.30614 0.32946 0.33429 0.34043 Eigenvalues --- 0.34340 0.34390 0.34600 0.34691 0.34770 Eigenvalues --- 0.35013 0.35162 0.35305 0.354681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.67187855D-04 EMin= 2.53820403D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02661746 RMS(Int)= 0.00039536 Iteration 2 RMS(Cart)= 0.00041736 RMS(Int)= 0.00007072 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007072 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89683 0.00006 0.00000 0.00006 0.00006 2.89689 R2 2.06577 -0.00018 0.00000 -0.00013 -0.00013 2.06564 R3 2.06573 0.00033 0.00000 0.00011 0.00011 2.06584 R4 2.06905 -0.00029 0.00000 -0.00021 -0.00021 2.06884 R5 2.90785 -0.00039 0.00000 -0.00080 -0.00080 2.90705 R6 2.89740 0.00141 0.00000 0.00043 0.00043 2.89784 R7 2.07535 -0.00027 0.00000 -0.00005 -0.00005 2.07530 R8 2.89210 -0.00007 0.00000 -0.00023 -0.00023 2.89187 R9 2.07022 -0.00028 0.00000 0.00007 0.00007 2.07029 R10 2.07296 0.00039 0.00000 0.00031 0.00031 2.07326 R11 2.06482 -0.00003 0.00000 0.00001 0.00001 2.06483 R12 2.06720 0.00022 0.00000 0.00020 0.00020 2.06741 R13 2.06418 -0.00037 0.00000 -0.00060 -0.00060 2.06358 R14 2.06560 -0.00011 0.00000 -0.00000 -0.00000 2.06559 R15 2.06920 -0.00008 0.00000 0.00013 0.00013 2.06933 R16 2.06331 0.00013 0.00000 -0.00034 -0.00034 2.06297 A1 1.94329 -0.00019 0.00000 0.00018 0.00018 1.94348 A2 1.94341 0.00092 0.00000 0.00084 0.00084 1.94425 A3 1.93565 -0.00073 0.00000 -0.00094 -0.00094 1.93471 A4 1.88239 -0.00028 0.00000 -0.00032 -0.00032 1.88208 A5 1.87721 0.00036 0.00000 0.00038 0.00038 1.87759 A6 1.87899 -0.00009 0.00000 -0.00015 -0.00015 1.87884 A7 1.94145 -0.00215 0.00000 -0.01147 -0.01167 1.92978 A8 1.90063 0.00380 0.00000 0.02795 0.02802 1.92865 A9 1.90192 -0.00136 0.00000 -0.02027 -0.02035 1.88157 A10 1.96249 -0.00095 0.00000 0.00084 0.00086 1.96336 A11 1.87408 0.00126 0.00000 0.00160 0.00141 1.87549 A12 1.88139 -0.00065 0.00000 0.00019 0.00034 1.88173 A13 2.00452 0.00021 0.00000 0.00406 0.00392 2.00844 A14 1.89160 0.00109 0.00000 -0.00019 -0.00030 1.89130 A15 1.90136 -0.00125 0.00000 -0.00310 -0.00332 1.89804 A16 1.92404 -0.00212 0.00000 -0.02527 -0.02521 1.89883 A17 1.88643 0.00204 0.00000 0.02470 0.02471 1.91114 A18 1.84958 0.00001 0.00000 -0.00031 -0.00014 1.84944 A19 1.93695 -0.00009 0.00000 -0.00130 -0.00130 1.93565 A20 1.93773 0.00087 0.00000 0.00151 0.00151 1.93924 A21 1.95660 -0.00077 0.00000 -0.00009 -0.00009 1.95650 A22 1.87735 -0.00028 0.00000 -0.00052 -0.00052 1.87683 A23 1.87296 0.00030 0.00000 0.00004 0.00004 1.87300 A24 1.87877 -0.00002 0.00000 0.00034 0.00034 1.87911 A25 1.93749 -0.00026 0.00000 -0.00149 -0.00149 1.93600 A26 1.93202 -0.00025 0.00000 0.00058 0.00058 1.93260 A27 1.95672 0.00081 0.00000 0.00117 0.00117 1.95789 A28 1.87785 0.00015 0.00000 -0.00030 -0.00030 1.87755 A29 1.87572 -0.00026 0.00000 -0.00028 -0.00028 1.87544 A30 1.88087 -0.00021 0.00000 0.00029 0.00029 1.88116 D1 -3.12334 0.00014 0.00000 0.01845 0.01836 -3.10498 D2 0.98747 0.00013 0.00000 0.00547 0.00542 0.99289 D3 -1.06051 -0.00046 0.00000 0.00089 0.00103 -1.05949 D4 -1.02185 0.00028 0.00000 0.01875 0.01866 -1.00320 D5 3.08896 0.00027 0.00000 0.00576 0.00572 3.09468 D6 1.04098 -0.00032 0.00000 0.00118 0.00132 1.04230 D7 1.07016 0.00029 0.00000 0.01848 0.01839 1.08855 D8 -1.10221 0.00029 0.00000 0.00550 0.00545 -1.09676 D9 3.13299 -0.00031 0.00000 0.00092 0.00106 3.13405 D10 3.00196 -0.00276 0.00000 0.00000 0.00001 3.00197 D11 0.84204 -0.00098 0.00000 0.03038 0.03040 0.87244 D12 -1.16287 -0.00091 0.00000 0.03248 0.03246 -1.13041 D13 -1.14418 -0.00010 0.00000 0.02853 0.02849 -1.11569 D14 2.97908 0.00169 0.00000 0.05891 0.05888 3.03796 D15 0.97417 0.00175 0.00000 0.06101 0.06095 1.03512 D16 0.92241 -0.00064 0.00000 0.03027 0.03032 0.95273 D17 -1.23751 0.00114 0.00000 0.06066 0.06071 -1.17680 D18 3.04077 0.00121 0.00000 0.06276 0.06277 3.10354 D19 -0.99756 -0.00017 0.00000 0.02122 0.02123 -0.97633 D20 1.08672 -0.00031 0.00000 0.02025 0.02026 1.10699 D21 -3.09563 -0.00021 0.00000 0.02182 0.02183 -3.07379 D22 3.12571 0.00049 0.00000 0.01507 0.01500 3.14071 D23 -1.07320 0.00035 0.00000 0.01410 0.01403 -1.05917 D24 1.02764 0.00045 0.00000 0.01567 0.01560 1.04324 D25 1.06342 -0.00008 0.00000 0.01248 0.01254 1.07596 D26 -3.13549 -0.00023 0.00000 0.01151 0.01157 -3.12392 D27 -1.03465 -0.00012 0.00000 0.01308 0.01314 -1.02151 D28 -3.10628 -0.00004 0.00000 0.02789 0.02792 -3.07836 D29 -1.01924 0.00012 0.00000 0.02738 0.02741 -0.99183 D30 1.08281 0.00016 0.00000 0.02880 0.02883 1.11164 D31 -0.96370 -0.00012 0.00000 0.01071 0.01080 -0.95290 D32 1.12335 0.00004 0.00000 0.01020 0.01028 1.13363 D33 -3.05779 0.00009 0.00000 0.01162 0.01170 -3.04608 D34 1.05042 -0.00010 0.00000 0.01069 0.01058 1.06100 D35 3.13747 0.00006 0.00000 0.01018 0.01006 -3.13566 D36 -1.04367 0.00011 0.00000 0.01160 0.01148 -1.03218 Item Value Threshold Converged? Maximum Force 0.002563 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.081163 0.001800 NO RMS Displacement 0.026607 0.001200 NO Predicted change in Energy=-2.914720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426161 -1.147560 -0.132801 2 6 0 0.186298 -0.176235 0.882786 3 6 0 1.684812 -0.467252 1.073219 4 6 0 2.442560 0.559188 1.918259 5 1 0 3.508519 0.322153 1.956366 6 1 0 2.343312 1.564892 1.499216 7 1 0 2.079877 0.591876 2.947751 8 1 0 -1.483048 -0.928571 -0.305653 9 1 0 0.088573 -1.094708 -1.095779 10 1 0 -0.356586 -2.180042 0.224542 11 1 0 2.153426 -0.525589 0.084672 12 1 0 1.796706 -1.463255 1.519471 13 6 0 -0.591984 -0.218597 2.203397 14 1 0 -1.651829 -0.007775 2.038852 15 1 0 -0.519577 -1.209245 2.664367 16 1 0 -0.220751 0.512460 2.924158 17 1 0 0.097285 0.838643 0.472733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532969 0.000000 3 C 2.524581 1.538343 0.000000 4 C 3.917830 2.589164 1.530311 0.000000 5 H 4.691096 3.526772 2.174630 1.092660 0.000000 6 H 4.206050 2.839757 2.178234 1.094024 1.763830 7 H 4.335397 2.905119 2.188995 1.091999 1.759720 8 H 1.093089 2.182913 3.485604 4.750748 5.621101 9 H 1.093193 2.183544 2.765183 4.166660 4.797824 10 H 1.094785 2.177900 2.796642 4.266998 4.919271 11 H 2.662407 2.151424 1.095550 2.149972 2.461338 12 H 2.787616 2.157591 1.097125 2.160193 2.511745 13 C 2.519582 1.533470 2.554003 3.145586 4.143376 14 H 2.741797 2.177976 3.503818 4.135216 5.171543 15 H 2.799408 2.177016 2.818091 3.529630 4.367150 16 H 3.484661 2.192531 2.831427 2.847322 3.857498 17 H 2.141418 1.098201 2.141539 2.769107 3.755589 6 7 8 9 10 6 H 0.000000 7 H 1.764770 0.000000 8 H 4.910798 5.058738 0.000000 9 H 4.346415 4.812483 1.766888 0.000000 10 H 4.789444 4.586474 1.765277 1.766172 0.000000 11 H 2.531226 3.074307 3.679495 2.445604 3.009474 12 H 3.077152 2.518677 3.791272 3.145326 2.612908 13 C 3.506090 2.889597 2.755611 3.480703 2.796167 14 H 4.327313 3.887327 2.524491 3.746510 3.112575 15 H 4.153257 3.175138 3.134976 3.810731 2.630925 16 H 3.116487 2.302119 3.755216 4.340342 3.815226 17 H 2.574051 3.180767 2.495272 2.489609 3.062688 11 12 13 14 15 11 H 0.000000 12 H 1.750747 0.000000 13 C 3.481453 2.778987 0.000000 14 H 4.308935 3.778964 1.093066 0.000000 15 H 3.777189 2.596242 1.095043 1.765445 0.000000 16 H 3.844079 3.153844 1.091676 1.761362 1.766651 17 H 2.497886 3.046707 2.141973 2.495707 3.062291 16 17 16 H 0.000000 17 H 2.493397 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2853773 3.3337115 2.5490380 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0415647816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.31D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000536 -0.004060 0.001616 Rot= 0.999999 0.000858 0.000502 0.000883 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833572007 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026126 0.000050747 -0.000064804 2 6 -0.000083797 -0.000024234 0.000114478 3 6 0.000030043 -0.000096159 0.000061698 4 6 0.000041856 0.000032986 -0.000092277 5 1 -0.000003312 0.000009890 -0.000005491 6 1 -0.000011819 0.000002832 0.000012976 7 1 -0.000015628 -0.000007671 0.000014557 8 1 -0.000004373 0.000016067 -0.000005432 9 1 0.000005032 -0.000003043 0.000002379 10 1 -0.000004777 0.000012573 0.000009904 11 1 0.000024417 0.000029884 0.000043420 12 1 0.000009797 -0.000018764 -0.000031926 13 6 -0.000007443 0.000024547 -0.000010077 14 1 -0.000003498 -0.000013226 0.000004624 15 1 0.000010506 0.000000578 0.000004406 16 1 0.000016732 0.000010103 -0.000002251 17 1 -0.000029861 -0.000027112 -0.000056185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114478 RMS 0.000036025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082806 RMS 0.000022031 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 44 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.90D-04 DEPred=-2.91D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.0735D+00 5.0013D-01 Trust test= 9.95D-01 RLast= 1.67D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00270 0.00323 0.01489 0.03763 Eigenvalues --- 0.04074 0.04457 0.04654 0.04824 0.04848 Eigenvalues --- 0.05308 0.05338 0.05414 0.05511 0.07992 Eigenvalues --- 0.10586 0.12063 0.12353 0.12533 0.13179 Eigenvalues --- 0.13964 0.15029 0.15429 0.15789 0.16304 Eigenvalues --- 0.17887 0.18953 0.22289 0.27254 0.28482 Eigenvalues --- 0.29223 0.30621 0.32943 0.33431 0.34045 Eigenvalues --- 0.34340 0.34390 0.34599 0.34691 0.34770 Eigenvalues --- 0.35013 0.35164 0.35304 0.354691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.52711851D-07 EMin= 2.54635720D-03 Quartic linear search produced a step of 0.02385. Iteration 1 RMS(Cart)= 0.00178652 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89689 -0.00002 0.00000 -0.00005 -0.00005 2.89684 R2 2.06564 0.00001 -0.00000 0.00003 0.00002 2.06566 R3 2.06584 0.00000 0.00000 -0.00001 -0.00000 2.06583 R4 2.06884 -0.00001 -0.00000 -0.00002 -0.00003 2.06881 R5 2.90705 0.00008 -0.00002 0.00033 0.00031 2.90736 R6 2.89784 -0.00001 0.00001 -0.00019 -0.00018 2.89766 R7 2.07530 -0.00000 -0.00000 0.00003 0.00003 2.07533 R8 2.89187 -0.00001 -0.00001 -0.00001 -0.00002 2.89185 R9 2.07029 -0.00003 0.00000 -0.00007 -0.00007 2.07022 R10 2.07326 0.00001 0.00001 -0.00005 -0.00004 2.07323 R11 2.06483 -0.00001 0.00000 -0.00003 -0.00003 2.06480 R12 2.06741 -0.00000 0.00000 -0.00001 -0.00001 2.06740 R13 2.06358 0.00002 -0.00001 0.00010 0.00009 2.06367 R14 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06560 R15 2.06933 0.00000 0.00000 0.00001 0.00001 2.06934 R16 2.06297 0.00001 -0.00001 0.00003 0.00003 2.06299 A1 1.94348 -0.00001 0.00000 -0.00019 -0.00018 1.94329 A2 1.94425 0.00000 0.00002 -0.00014 -0.00012 1.94413 A3 1.93471 -0.00001 -0.00002 0.00016 0.00013 1.93484 A4 1.88208 0.00000 -0.00001 0.00002 0.00001 1.88209 A5 1.87759 0.00001 0.00001 0.00009 0.00010 1.87769 A6 1.87884 0.00001 -0.00000 0.00007 0.00007 1.87891 A7 1.92978 -0.00001 -0.00028 0.00029 0.00001 1.92979 A8 1.92865 0.00006 0.00067 -0.00007 0.00060 1.92925 A9 1.88157 -0.00005 -0.00049 -0.00041 -0.00090 1.88067 A10 1.96336 -0.00003 0.00002 0.00010 0.00012 1.96348 A11 1.87549 0.00002 0.00003 -0.00009 -0.00006 1.87543 A12 1.88173 0.00000 0.00001 0.00015 0.00016 1.88189 A13 2.00844 -0.00004 0.00009 -0.00032 -0.00023 2.00822 A14 1.89130 0.00003 -0.00001 -0.00002 -0.00003 1.89126 A15 1.89804 0.00002 -0.00008 0.00043 0.00034 1.89839 A16 1.89883 -0.00004 -0.00060 0.00003 -0.00057 1.89826 A17 1.91114 0.00004 0.00059 -0.00008 0.00051 1.91165 A18 1.84944 -0.00001 -0.00000 -0.00002 -0.00002 1.84942 A19 1.93565 0.00001 -0.00003 0.00017 0.00014 1.93579 A20 1.93924 0.00001 0.00004 -0.00010 -0.00006 1.93917 A21 1.95650 -0.00002 -0.00000 -0.00008 -0.00008 1.95642 A22 1.87683 -0.00000 -0.00001 0.00009 0.00008 1.87691 A23 1.87300 0.00001 0.00000 0.00004 0.00004 1.87305 A24 1.87911 -0.00000 0.00001 -0.00012 -0.00011 1.87900 A25 1.93600 0.00002 -0.00004 0.00022 0.00018 1.93618 A26 1.93260 -0.00000 0.00001 0.00001 0.00002 1.93262 A27 1.95789 -0.00002 0.00003 -0.00032 -0.00029 1.95760 A28 1.87755 -0.00000 -0.00001 -0.00000 -0.00001 1.87754 A29 1.87544 0.00001 -0.00001 0.00013 0.00013 1.87557 A30 1.88116 0.00001 0.00001 -0.00003 -0.00003 1.88113 D1 -3.10498 0.00001 0.00044 0.00251 0.00295 -3.10204 D2 0.99289 0.00001 0.00013 0.00222 0.00235 0.99524 D3 -1.05949 -0.00000 0.00002 0.00232 0.00235 -1.05713 D4 -1.00320 0.00001 0.00044 0.00231 0.00275 -1.00044 D5 3.09468 0.00001 0.00014 0.00202 0.00215 3.09683 D6 1.04230 -0.00000 0.00003 0.00213 0.00216 1.04446 D7 1.08855 0.00001 0.00044 0.00241 0.00285 1.09140 D8 -1.09676 0.00001 0.00013 0.00212 0.00225 -1.09451 D9 3.13405 0.00000 0.00003 0.00223 0.00225 3.13630 D10 3.00197 -0.00007 0.00000 0.00000 -0.00000 3.00197 D11 0.87244 -0.00002 0.00073 0.00019 0.00091 0.87336 D12 -1.13041 -0.00003 0.00077 0.00000 0.00077 -1.12963 D13 -1.11569 -0.00001 0.00068 0.00020 0.00088 -1.11481 D14 3.03796 0.00004 0.00140 0.00039 0.00180 3.03976 D15 1.03512 0.00002 0.00145 0.00020 0.00166 1.03677 D16 0.95273 -0.00001 0.00072 0.00039 0.00111 0.95384 D17 -1.17680 0.00004 0.00145 0.00058 0.00203 -1.17478 D18 3.10354 0.00003 0.00150 0.00039 0.00189 3.10542 D19 -0.97633 0.00002 0.00051 0.00192 0.00243 -0.97390 D20 1.10699 0.00002 0.00048 0.00206 0.00255 1.10953 D21 -3.07379 0.00001 0.00052 0.00181 0.00233 -3.07146 D22 3.14071 0.00000 0.00036 0.00152 0.00187 -3.14061 D23 -1.05917 0.00001 0.00033 0.00166 0.00199 -1.05717 D24 1.04324 -0.00000 0.00037 0.00141 0.00178 1.04502 D25 1.07596 -0.00001 0.00030 0.00147 0.00177 1.07772 D26 -3.12392 -0.00000 0.00028 0.00161 0.00189 -3.12203 D27 -1.02151 -0.00001 0.00031 0.00136 0.00167 -1.01984 D28 -3.07836 0.00002 0.00067 0.00211 0.00278 -3.07558 D29 -0.99183 0.00002 0.00065 0.00227 0.00292 -0.98891 D30 1.11164 0.00001 0.00069 0.00199 0.00268 1.11432 D31 -0.95290 0.00000 0.00026 0.00189 0.00215 -0.95075 D32 1.13363 0.00001 0.00025 0.00205 0.00229 1.13592 D33 -3.04608 0.00000 0.00028 0.00177 0.00205 -3.04403 D34 1.06100 -0.00001 0.00025 0.00184 0.00209 1.06309 D35 -3.13566 -0.00000 0.00024 0.00200 0.00224 -3.13342 D36 -1.03218 -0.00001 0.00027 0.00172 0.00199 -1.03019 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005429 0.001800 NO RMS Displacement 0.001786 0.001200 NO Predicted change in Energy=-3.835545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426249 -1.147622 -0.132909 2 6 0 0.186228 -0.176598 0.882916 3 6 0 1.684925 -0.467634 1.073198 4 6 0 2.442378 0.558763 1.918538 5 1 0 3.508832 0.323677 1.954430 6 1 0 2.340439 1.564964 1.501347 7 1 0 2.081352 0.589143 2.948735 8 1 0 -1.482403 -0.926608 -0.307728 9 1 0 0.090277 -1.096366 -1.095010 10 1 0 -0.359272 -2.179964 0.225287 11 1 0 2.153616 -0.524711 0.084653 12 1 0 1.797290 -1.464032 1.518398 13 6 0 -0.591874 -0.218130 2.203552 14 1 0 -1.652086 -0.009204 2.038938 15 1 0 -0.517839 -1.207922 2.666116 16 1 0 -0.221443 0.514637 2.923010 17 1 0 0.097261 0.837989 0.472087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532944 0.000000 3 C 2.524704 1.538507 0.000000 4 C 3.917806 2.589108 1.530303 0.000000 5 H 4.691115 3.526771 2.174713 1.092647 0.000000 6 H 4.205172 2.838330 2.178179 1.094020 1.763865 7 H 4.336005 2.906107 2.188966 1.092047 1.759776 8 H 1.093101 2.182768 3.485625 4.750420 5.620764 9 H 1.093191 2.183431 2.763934 4.165730 4.796053 10 H 1.094769 2.177963 2.798173 4.268135 4.921421 11 H 2.662903 2.151516 1.095513 2.149520 2.460170 12 H 2.787661 2.157972 1.097104 2.160544 2.513046 13 C 2.520007 1.533377 2.554167 3.145073 4.143840 14 H 2.741457 2.178028 3.504063 4.135422 5.172333 15 H 2.801171 2.176956 2.817372 3.527454 4.366506 16 H 3.484779 2.192255 2.832120 2.847254 3.858700 17 H 2.140732 1.098218 2.141650 2.769434 3.755087 6 7 8 9 10 6 H 0.000000 7 H 1.764733 0.000000 8 H 4.908645 5.059881 0.000000 9 H 4.345915 4.812192 1.766905 0.000000 10 H 4.789703 4.587131 1.765341 1.766201 0.000000 11 H 2.531534 3.073899 3.679146 2.444537 3.012349 12 H 3.077356 2.518349 3.792090 3.143084 2.614471 13 C 3.502995 2.890178 2.757083 3.480968 2.795788 14 H 4.325189 3.888998 2.525324 3.746916 3.110128 15 H 4.149137 3.172556 3.138991 3.811603 2.632044 16 H 3.112483 2.304144 3.755645 4.340159 3.815440 17 H 2.572881 3.183131 2.493442 2.489493 3.062250 11 12 13 14 15 11 H 0.000000 12 H 1.750690 0.000000 13 C 3.481586 2.780255 0.000000 14 H 4.309100 3.779641 1.093067 0.000000 15 H 3.777221 2.596666 1.095050 1.765444 0.000000 16 H 3.844141 3.156478 1.091689 1.761457 1.766650 17 H 2.497129 3.046993 2.142023 2.496592 3.062329 16 17 16 H 0.000000 17 H 2.492619 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2841233 3.3340632 2.5490049 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0396635452 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.32D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000084 -0.000140 0.000046 Rot= 1.000000 0.000015 0.000014 0.000041 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.833572407 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002326 0.000012075 -0.000014592 2 6 0.000007078 -0.000004461 -0.000009176 3 6 -0.000010420 0.000003044 0.000001034 4 6 0.000001038 0.000009805 0.000007279 5 1 0.000000043 0.000001891 -0.000001522 6 1 -0.000000724 -0.000000470 -0.000000714 7 1 0.000000328 -0.000000831 -0.000002827 8 1 -0.000003372 -0.000005337 -0.000001425 9 1 -0.000001898 -0.000001945 0.000002244 10 1 -0.000004970 -0.000003901 0.000002374 11 1 -0.000004174 -0.000002407 0.000003015 12 1 0.000003988 -0.000005855 0.000000845 13 6 0.000004555 0.000002694 0.000003564 14 1 0.000002269 -0.000001665 -0.000000464 15 1 0.000002538 -0.000000484 0.000001212 16 1 0.000001934 0.000000770 0.000002983 17 1 0.000004112 -0.000002920 0.000006170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014592 RMS 0.000004687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015402 RMS 0.000004570 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 44 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.00D-07 DEPred=-3.84D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.28D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00239 0.00268 0.00322 0.01505 0.03762 Eigenvalues --- 0.04082 0.04463 0.04654 0.04834 0.04880 Eigenvalues --- 0.05304 0.05338 0.05418 0.05511 0.07987 Eigenvalues --- 0.10603 0.12062 0.12355 0.12545 0.13208 Eigenvalues --- 0.13965 0.15020 0.15381 0.15826 0.16292 Eigenvalues --- 0.17916 0.18854 0.22128 0.27562 0.28599 Eigenvalues --- 0.29236 0.30633 0.32923 0.33406 0.34041 Eigenvalues --- 0.34335 0.34407 0.34605 0.34703 0.34771 Eigenvalues --- 0.35014 0.35151 0.35306 0.354711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.63252329D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09464 -0.09464 Iteration 1 RMS(Cart)= 0.00019122 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89684 0.00001 -0.00000 0.00003 0.00002 2.89686 R2 2.06566 0.00000 0.00000 0.00000 0.00001 2.06567 R3 2.06583 -0.00000 -0.00000 -0.00001 -0.00001 2.06582 R4 2.06881 0.00000 -0.00000 0.00001 0.00001 2.06883 R5 2.90736 -0.00001 0.00003 -0.00005 -0.00002 2.90733 R6 2.89766 -0.00000 -0.00002 0.00003 0.00001 2.89767 R7 2.07533 -0.00001 0.00000 -0.00001 -0.00001 2.07532 R8 2.89185 0.00001 -0.00000 0.00003 0.00003 2.89189 R9 2.07022 -0.00000 -0.00001 -0.00001 -0.00001 2.07021 R10 2.07323 0.00001 -0.00000 0.00002 0.00002 2.07324 R11 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R12 2.06740 -0.00000 -0.00000 -0.00000 -0.00000 2.06740 R13 2.06367 -0.00000 0.00001 -0.00002 -0.00001 2.06366 R14 2.06560 -0.00000 0.00000 -0.00001 -0.00001 2.06559 R15 2.06934 0.00000 0.00000 0.00000 0.00000 2.06935 R16 2.06299 0.00000 0.00000 0.00000 0.00000 2.06300 A1 1.94329 0.00001 -0.00002 0.00004 0.00002 1.94332 A2 1.94413 0.00000 -0.00001 0.00003 0.00001 1.94414 A3 1.93484 -0.00000 0.00001 -0.00001 0.00000 1.93484 A4 1.88209 -0.00000 0.00000 0.00000 0.00000 1.88209 A5 1.87769 -0.00001 0.00001 -0.00006 -0.00005 1.87764 A6 1.87891 -0.00000 0.00001 -0.00000 0.00000 1.87891 A7 1.92979 0.00001 0.00000 0.00009 0.00009 1.92989 A8 1.92925 0.00000 0.00006 -0.00003 0.00003 1.92928 A9 1.88067 -0.00000 -0.00009 0.00009 -0.00000 1.88067 A10 1.96348 -0.00002 0.00001 -0.00009 -0.00008 1.96340 A11 1.87543 -0.00000 -0.00001 -0.00004 -0.00004 1.87539 A12 1.88189 0.00000 0.00002 -0.00002 -0.00001 1.88188 A13 2.00822 -0.00001 -0.00002 -0.00005 -0.00007 2.00815 A14 1.89126 0.00000 -0.00000 0.00001 0.00001 1.89127 A15 1.89839 0.00001 0.00003 0.00002 0.00005 1.89844 A16 1.89826 0.00001 -0.00005 0.00007 0.00002 1.89828 A17 1.91165 0.00000 0.00005 -0.00003 0.00001 1.91166 A18 1.84942 -0.00000 -0.00000 -0.00002 -0.00002 1.84941 A19 1.93579 0.00000 0.00001 0.00001 0.00002 1.93581 A20 1.93917 -0.00000 -0.00001 -0.00002 -0.00002 1.93915 A21 1.95642 -0.00000 -0.00001 -0.00001 -0.00001 1.95641 A22 1.87691 -0.00000 0.00001 -0.00001 -0.00000 1.87690 A23 1.87305 0.00000 0.00000 0.00001 0.00001 1.87306 A24 1.87900 0.00000 -0.00001 0.00001 0.00000 1.87901 A25 1.93618 -0.00000 0.00002 -0.00001 0.00001 1.93619 A26 1.93262 -0.00000 0.00000 -0.00001 -0.00001 1.93261 A27 1.95760 0.00000 -0.00003 0.00002 -0.00001 1.95759 A28 1.87754 0.00000 -0.00000 0.00001 0.00001 1.87755 A29 1.87557 0.00000 0.00001 0.00000 0.00001 1.87558 A30 1.88113 -0.00000 -0.00000 -0.00001 -0.00001 1.88112 D1 -3.10204 -0.00000 0.00028 0.00004 0.00032 -3.10172 D2 0.99524 0.00000 0.00022 0.00011 0.00033 0.99557 D3 -1.05713 -0.00000 0.00022 0.00010 0.00032 -1.05681 D4 -1.00044 -0.00000 0.00026 0.00009 0.00035 -1.00009 D5 3.09683 0.00001 0.00020 0.00015 0.00036 3.09719 D6 1.04446 0.00000 0.00020 0.00015 0.00035 1.04481 D7 1.09140 -0.00000 0.00027 0.00010 0.00036 1.09176 D8 -1.09451 0.00001 0.00021 0.00016 0.00037 -1.09414 D9 3.13630 0.00000 0.00021 0.00015 0.00037 3.13667 D10 3.00197 -0.00000 -0.00000 0.00000 -0.00000 3.00197 D11 0.87336 -0.00000 0.00009 -0.00007 0.00002 0.87338 D12 -1.12963 -0.00000 0.00007 -0.00006 0.00001 -1.12962 D13 -1.11481 0.00000 0.00008 -0.00003 0.00005 -1.11476 D14 3.03976 0.00000 0.00017 -0.00009 0.00008 3.03983 D15 1.03677 0.00000 0.00016 -0.00009 0.00006 1.03684 D16 0.95384 -0.00000 0.00011 -0.00013 -0.00003 0.95381 D17 -1.17478 -0.00000 0.00019 -0.00020 -0.00001 -1.17478 D18 3.10542 -0.00000 0.00018 -0.00020 -0.00002 3.10541 D19 -0.97390 0.00000 0.00023 0.00002 0.00025 -0.97365 D20 1.10953 0.00000 0.00024 0.00001 0.00025 1.10979 D21 -3.07146 0.00000 0.00022 0.00000 0.00023 -3.07124 D22 -3.14061 -0.00001 0.00018 -0.00002 0.00016 -3.14045 D23 -1.05717 -0.00001 0.00019 -0.00002 0.00016 -1.05701 D24 1.04502 -0.00001 0.00017 -0.00003 0.00014 1.04515 D25 1.07772 0.00000 0.00017 0.00009 0.00026 1.07798 D26 -3.12203 0.00000 0.00018 0.00009 0.00027 -3.12176 D27 -1.01984 0.00000 0.00016 0.00008 0.00024 -1.01960 D28 -3.07558 0.00000 0.00026 -0.00007 0.00019 -3.07539 D29 -0.98891 0.00000 0.00028 -0.00009 0.00019 -0.98872 D30 1.11432 0.00000 0.00025 -0.00009 0.00017 1.11449 D31 -0.95075 -0.00000 0.00020 -0.00004 0.00016 -0.95059 D32 1.13592 -0.00000 0.00022 -0.00006 0.00016 1.13608 D33 -3.04403 -0.00000 0.00019 -0.00005 0.00014 -3.04389 D34 1.06309 0.00000 0.00020 -0.00004 0.00016 1.06325 D35 -3.13342 0.00000 0.00021 -0.00005 0.00016 -3.13326 D36 -1.03019 -0.00000 0.00019 -0.00005 0.00014 -1.03005 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-6.359787D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5385 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5334 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.092 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0951 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3425 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3903 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8583 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8359 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5837 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6535 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5691 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.5376 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.7545 -DE/DX = 0.0 ! ! A10 A(3,2,13) 112.4991 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.4542 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.8244 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0624 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3614 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7695 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.7625 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.5295 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.9642 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9126 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1065 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0947 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5389 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3176 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6589 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.9351 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.731 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.1623 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5751 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.462 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.781 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.7336 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) 57.0229 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -60.5694 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -57.3211 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 177.4355 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 59.8432 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 62.5325 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -62.7109 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) 179.6968 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 172.0002 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 50.0396 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -64.7231 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) -63.874 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 174.1654 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 59.4027 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 54.651 -DE/DX = 0.0 ! ! D17 D(17,2,3,11) -67.3097 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 177.9276 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.8003 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 63.5716 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -175.9818 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) -179.9435 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -60.5716 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 59.875 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 61.7491 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) -178.8791 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -58.4324 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -176.2179 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -56.6603 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 63.8459 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) -54.4741 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 65.0835 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) -174.4102 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 60.9106 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) -179.5318 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -59.0255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00938536 RMS(Int)= 0.00630211 Iteration 2 RMS(Cart)= 0.00006863 RMS(Int)= 0.00630199 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630199 Iteration 1 RMS(Cart)= 0.00626045 RMS(Int)= 0.00421112 Iteration 2 RMS(Cart)= 0.00417850 RMS(Int)= 0.00465452 Iteration 3 RMS(Cart)= 0.00278982 RMS(Int)= 0.00535481 Iteration 4 RMS(Cart)= 0.00186307 RMS(Int)= 0.00594256 Iteration 5 RMS(Cart)= 0.00124436 RMS(Int)= 0.00637369 Iteration 6 RMS(Cart)= 0.00083121 RMS(Int)= 0.00667545 Iteration 7 RMS(Cart)= 0.00055527 RMS(Int)= 0.00688234 Iteration 8 RMS(Cart)= 0.00037095 RMS(Int)= 0.00702270 Iteration 9 RMS(Cart)= 0.00024782 RMS(Int)= 0.00711738 Iteration 10 RMS(Cart)= 0.00016557 RMS(Int)= 0.00718101 Iteration 11 RMS(Cart)= 0.00011061 RMS(Int)= 0.00722369 Iteration 12 RMS(Cart)= 0.00007390 RMS(Int)= 0.00725228 Iteration 13 RMS(Cart)= 0.00004937 RMS(Int)= 0.00727141 Iteration 14 RMS(Cart)= 0.00003299 RMS(Int)= 0.00728421 Iteration 15 RMS(Cart)= 0.00002204 RMS(Int)= 0.00729277 Iteration 16 RMS(Cart)= 0.00001472 RMS(Int)= 0.00729849 Iteration 17 RMS(Cart)= 0.00000984 RMS(Int)= 0.00730231 Iteration 18 RMS(Cart)= 0.00000657 RMS(Int)= 0.00730486 Iteration 19 RMS(Cart)= 0.00000439 RMS(Int)= 0.00730657 Iteration 20 RMS(Cart)= 0.00000293 RMS(Int)= 0.00730771 Iteration 21 RMS(Cart)= 0.00000196 RMS(Int)= 0.00730847 Iteration 22 RMS(Cart)= 0.00000131 RMS(Int)= 0.00730898 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00730932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437966 -1.158375 -0.117383 2 6 0 0.194740 -0.163274 0.862214 3 6 0 1.694852 -0.449122 1.049102 4 6 0 2.439230 0.551010 1.936654 5 1 0 3.505317 0.315582 1.980367 6 1 0 2.342182 1.569668 1.549495 7 1 0 2.063587 0.549130 2.962109 8 1 0 -1.497617 -0.941674 -0.275765 9 1 0 0.058717 -1.130142 -1.090861 10 1 0 -0.363182 -2.181880 0.263980 11 1 0 2.161111 -0.501706 0.059165 12 1 0 1.812888 -1.446062 1.491639 13 6 0 -0.582280 -0.210516 2.183302 14 1 0 -1.644034 -0.009032 2.019360 15 1 0 -0.500994 -1.199849 2.645639 16 1 0 -0.216574 0.524704 2.902680 17 1 0 0.101455 0.851919 0.453859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533021 0.000000 3 C 2.532318 1.538496 0.000000 4 C 3.926744 2.588891 1.530396 0.000000 5 H 4.703465 3.526966 2.174813 1.092648 0.000000 6 H 4.236735 2.843756 2.178289 1.094063 1.763878 7 H 4.319330 2.899943 2.189080 1.092094 1.759814 8 H 1.093117 2.182882 3.491380 4.756223 5.630290 9 H 1.093230 2.183539 2.778519 4.202257 4.837521 10 H 1.094803 2.178057 2.802565 4.256764 4.914121 11 H 2.686556 2.150823 1.095508 2.170374 2.483116 12 H 2.781737 2.158732 1.097115 2.139776 2.491297 13 C 2.492472 1.533384 2.555127 3.125744 4.126307 14 H 2.709476 2.178042 3.504745 4.122321 5.159719 15 H 2.764052 2.176956 2.816782 3.494722 4.334702 16 H 3.464469 2.192257 2.835072 2.826161 3.840164 17 H 2.158373 1.098213 2.141480 2.784675 3.768840 6 7 8 9 10 6 H 0.000000 7 H 1.764821 0.000000 8 H 4.937860 5.038700 0.000000 9 H 4.413011 4.823487 1.766940 0.000000 10 H 4.800589 4.541754 1.765327 1.766280 0.000000 11 H 2.558214 3.088826 3.700275 2.477409 3.039242 12 H 3.062373 2.491169 3.786498 3.137870 2.604584 13 C 3.481845 2.860807 2.723866 3.460742 2.760087 14 H 4.313117 3.866106 2.481704 3.718834 3.072981 15 H 4.117695 3.120282 3.097501 3.778832 2.579860 16 H 3.077384 2.281066 3.727445 4.331590 3.782833 17 H 2.595465 3.198900 2.511246 2.513276 3.075042 11 12 13 14 15 11 H 0.000000 12 H 1.750728 0.000000 13 C 3.481802 2.782409 0.000000 14 H 4.308621 3.780721 1.093067 0.000000 15 H 3.776778 2.597381 1.095053 1.765450 0.000000 16 H 3.846098 3.161276 1.091693 1.761468 1.766649 17 H 2.496051 3.047410 2.141783 2.497751 3.062123 16 17 16 H 0.000000 17 H 2.490970 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3946405 3.3251771 2.5535018 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1963054943 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.20D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004494 0.003407 -0.008217 Rot= 1.000000 0.000436 0.000270 0.000275 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.833233512 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127215 0.001635963 -0.003232591 2 6 -0.002254150 -0.002533169 0.003175523 3 6 -0.001235785 -0.002764665 0.003085847 4 6 0.000652682 0.001961176 -0.002735964 5 1 -0.000005363 0.000027789 -0.000113294 6 1 0.000257493 0.000369494 0.000304730 7 1 -0.000145894 -0.000358810 -0.000437855 8 1 0.000215877 0.000145066 -0.000035799 9 1 -0.000157942 -0.000408032 -0.000467370 10 1 0.000221088 0.000409995 0.000222234 11 1 0.001219341 0.001519463 0.000817876 12 1 -0.001073065 -0.001211203 -0.001496828 13 6 0.001020374 0.002045161 0.002007916 14 1 0.000134093 0.000027378 -0.000074438 15 1 0.000093486 0.000055444 -0.000084586 16 1 -0.000345286 -0.000006596 0.000398516 17 1 -0.000724165 -0.000914455 -0.001333919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232591 RMS 0.001351255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004015294 RMS 0.000929001 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 45 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00268 0.00322 0.01501 0.03761 Eigenvalues --- 0.04087 0.04436 0.04654 0.04825 0.04894 Eigenvalues --- 0.05305 0.05343 0.05413 0.05512 0.07988 Eigenvalues --- 0.10631 0.12061 0.12360 0.12550 0.13222 Eigenvalues --- 0.13934 0.15016 0.15381 0.15825 0.16299 Eigenvalues --- 0.17943 0.18810 0.22119 0.27561 0.28599 Eigenvalues --- 0.29239 0.30626 0.32923 0.33405 0.34040 Eigenvalues --- 0.34335 0.34407 0.34606 0.34703 0.34771 Eigenvalues --- 0.35014 0.35149 0.35306 0.354691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.54074343D-04 EMin= 2.38868712D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02616744 RMS(Int)= 0.00037439 Iteration 2 RMS(Cart)= 0.00039728 RMS(Int)= 0.00006382 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006382 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89699 0.00009 0.00000 0.00047 0.00047 2.89746 R2 2.06569 -0.00018 0.00000 -0.00002 -0.00002 2.06567 R3 2.06590 0.00033 0.00000 0.00000 0.00000 2.06591 R4 2.06888 -0.00029 0.00000 0.00001 0.00001 2.06889 R5 2.90734 -0.00031 0.00000 -0.00088 -0.00088 2.90646 R6 2.89768 0.00141 0.00000 0.00072 0.00072 2.89840 R7 2.07532 -0.00029 0.00000 -0.00028 -0.00028 2.07504 R8 2.89203 -0.00005 0.00000 0.00039 0.00039 2.89242 R9 2.07021 -0.00029 0.00000 -0.00023 -0.00023 2.06998 R10 2.07325 0.00038 0.00000 0.00065 0.00065 2.07390 R11 2.06480 -0.00002 0.00000 -0.00003 -0.00003 2.06478 R12 2.06748 0.00021 0.00000 0.00019 0.00019 2.06767 R13 2.06376 -0.00036 0.00000 -0.00077 -0.00077 2.06299 R14 2.06560 -0.00011 0.00000 -0.00013 -0.00013 2.06547 R15 2.06935 -0.00008 0.00000 0.00018 0.00018 2.06953 R16 2.06300 0.00014 0.00000 -0.00023 -0.00023 2.06277 A1 1.94334 -0.00018 0.00000 0.00078 0.00078 1.94413 A2 1.94414 0.00092 0.00000 0.00126 0.00126 1.94540 A3 1.93484 -0.00073 0.00000 -0.00108 -0.00108 1.93376 A4 1.88208 -0.00029 0.00000 -0.00039 -0.00039 1.88169 A5 1.87761 0.00036 0.00000 -0.00050 -0.00050 1.87711 A6 1.87894 -0.00009 0.00000 -0.00015 -0.00015 1.87880 A7 1.93846 -0.00218 0.00000 -0.00958 -0.00975 1.92871 A8 1.89799 0.00402 0.00000 0.02813 0.02819 1.92618 A9 1.90433 -0.00154 0.00000 -0.01976 -0.01983 1.88450 A10 1.96461 -0.00098 0.00000 -0.00069 -0.00069 1.96392 A11 1.87522 0.00126 0.00000 0.00102 0.00085 1.87607 A12 1.88157 -0.00066 0.00000 -0.00027 -0.00012 1.88144 A13 2.00787 0.00026 0.00000 0.00299 0.00286 2.01073 A14 1.89035 0.00110 0.00000 0.00042 0.00031 1.89066 A15 1.89941 -0.00126 0.00000 -0.00256 -0.00275 1.89666 A16 1.92667 -0.00232 0.00000 -0.02416 -0.02412 1.90256 A17 1.88345 0.00220 0.00000 0.02406 0.02408 1.90752 A18 1.84948 0.00000 0.00000 -0.00077 -0.00061 1.84887 A19 1.93581 -0.00008 0.00000 -0.00088 -0.00088 1.93494 A20 1.93917 0.00088 0.00000 0.00138 0.00138 1.94055 A21 1.95642 -0.00079 0.00000 -0.00066 -0.00066 1.95576 A22 1.87687 -0.00029 0.00000 -0.00060 -0.00060 1.87627 A23 1.87304 0.00030 0.00000 0.00033 0.00032 1.87337 A24 1.87903 -0.00002 0.00000 0.00042 0.00042 1.87945 A25 1.93619 -0.00026 0.00000 -0.00131 -0.00131 1.93488 A26 1.93261 -0.00024 0.00000 0.00041 0.00041 1.93302 A27 1.95759 0.00079 0.00000 0.00101 0.00101 1.95860 A28 1.87755 0.00015 0.00000 -0.00017 -0.00017 1.87738 A29 1.87558 -0.00025 0.00000 0.00000 0.00000 1.87558 A30 1.88112 -0.00021 0.00000 0.00003 0.00003 1.88115 D1 -3.11298 0.00021 0.00000 0.02150 0.02143 -3.09155 D2 0.99902 0.00011 0.00000 0.00917 0.00912 1.00814 D3 -1.04904 -0.00051 0.00000 0.00468 0.00480 -1.04423 D4 -1.01136 0.00035 0.00000 0.02240 0.02233 -0.98903 D5 3.10064 0.00026 0.00000 0.01008 0.01002 3.11067 D6 1.05258 -0.00036 0.00000 0.00558 0.00571 1.05829 D7 1.08053 0.00036 0.00000 0.02233 0.02226 1.10279 D8 -1.09065 0.00026 0.00000 0.01000 0.00995 -1.08070 D9 -3.13871 -0.00036 0.00000 0.00551 0.00563 -3.13308 D10 3.07178 -0.00322 0.00000 0.00000 0.00001 3.07178 D11 0.90699 -0.00122 0.00000 0.02930 0.02932 0.93632 D12 -1.09611 -0.00115 0.00000 0.03132 0.03130 -1.06480 D13 -1.07846 -0.00031 0.00000 0.02900 0.02897 -1.04949 D14 3.03994 0.00169 0.00000 0.05831 0.05828 3.09823 D15 1.03684 0.00177 0.00000 0.06032 0.06026 1.09711 D16 0.99031 -0.00088 0.00000 0.02893 0.02896 1.01928 D17 -1.17447 0.00112 0.00000 0.05823 0.05828 -1.11619 D18 3.10562 0.00120 0.00000 0.06025 0.06026 -3.11731 D19 -0.98098 -0.00011 0.00000 0.02213 0.02214 -0.95884 D20 1.10246 -0.00025 0.00000 0.02134 0.02135 1.12380 D21 -3.07857 -0.00015 0.00000 0.02235 0.02236 -3.05621 D22 -3.13662 0.00045 0.00000 0.01453 0.01447 -3.12215 D23 -1.05318 0.00031 0.00000 0.01374 0.01368 -1.03951 D24 1.04898 0.00041 0.00000 0.01475 0.01469 1.06367 D25 1.08151 -0.00010 0.00000 0.01385 0.01390 1.09542 D26 -3.11824 -0.00025 0.00000 0.01306 0.01311 -3.10512 D27 -1.01607 -0.00014 0.00000 0.01407 0.01412 -1.00195 D28 -3.08914 0.00004 0.00000 0.02667 0.02669 -3.06245 D29 -1.00250 0.00020 0.00000 0.02625 0.02627 -0.97623 D30 1.10075 0.00025 0.00000 0.02730 0.02732 1.12808 D31 -0.94365 -0.00016 0.00000 0.01020 0.01028 -0.93337 D32 1.14299 0.00000 0.00000 0.00977 0.00985 1.15285 D33 -3.03694 0.00005 0.00000 0.01083 0.01091 -3.02603 D34 1.07007 -0.00015 0.00000 0.00997 0.00986 1.07993 D35 -3.12647 0.00001 0.00000 0.00954 0.00944 -3.11704 D36 -1.02322 0.00006 0.00000 0.01060 0.01049 -1.01273 Item Value Threshold Converged? Maximum Force 0.002575 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.078495 0.001800 NO RMS Displacement 0.026159 0.001200 NO Predicted change in Energy=-2.845246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430973 -1.165722 -0.122891 2 6 0 0.186801 -0.170441 0.866395 3 6 0 1.687690 -0.452868 1.048362 4 6 0 2.433986 0.539763 1.943050 5 1 0 3.504296 0.320617 1.959119 6 1 0 2.313508 1.565559 1.581915 7 1 0 2.079867 0.507819 2.975215 8 1 0 -1.486904 -0.946783 -0.301662 9 1 0 0.083314 -1.142558 -1.087322 10 1 0 -0.366570 -2.188200 0.263113 11 1 0 2.158231 -0.465273 0.059265 12 1 0 1.808082 -1.466286 1.451976 13 6 0 -0.580355 -0.192058 2.194343 14 1 0 -1.645384 -0.008007 2.031609 15 1 0 -0.484322 -1.167851 2.682153 16 1 0 -0.219706 0.566241 2.891799 17 1 0 0.089871 0.836429 0.439117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533270 0.000000 3 C 2.523634 1.538033 0.000000 4 C 3.922344 2.591026 1.530601 0.000000 5 H 4.693646 3.527173 2.174353 1.092633 0.000000 6 H 4.230654 2.836995 2.179535 1.094162 1.763559 7 H 4.324733 2.913907 2.188489 1.091689 1.759686 8 H 1.093107 2.183656 3.484905 4.756251 5.624011 9 H 1.093231 2.184658 2.758775 4.187961 4.808825 10 H 1.094810 2.177504 2.801425 4.255242 4.914693 11 H 2.688454 2.150563 1.095388 2.152855 2.457429 12 H 2.753891 2.156542 1.097459 2.158042 2.515424 13 C 2.517918 1.533767 2.554472 3.112067 4.123414 14 H 2.730745 2.177386 3.503436 4.116935 5.160664 15 H 2.805552 2.177662 2.810358 3.461032 4.318262 16 H 3.483201 2.193219 2.841655 2.818316 3.846871 17 H 2.143767 1.098065 2.141609 2.800839 3.772898 6 7 8 9 10 6 H 0.000000 7 H 1.764847 0.000000 8 H 4.929792 5.057237 0.000000 9 H 4.408229 4.818109 1.766684 0.000000 10 H 4.797162 4.539722 1.765003 1.766193 0.000000 11 H 2.543000 3.075031 3.694473 2.465493 3.063439 12 H 3.076430 2.508230 3.768562 3.086691 2.581408 13 C 3.440745 2.859436 2.760703 3.480406 2.785666 14 H 4.283825 3.877365 2.520034 3.742103 3.084832 15 H 4.063238 3.077145 3.155502 3.812058 2.628066 16 H 3.021854 2.301827 3.754094 4.341108 3.810316 17 H 2.604261 3.240349 2.492953 2.499289 3.063935 11 12 13 14 15 11 H 0.000000 12 H 1.750508 0.000000 13 C 3.483254 2.807027 0.000000 14 H 4.308912 3.793281 1.092997 0.000000 15 H 3.788964 2.618686 1.095150 1.765364 0.000000 16 H 3.839513 3.211882 1.091573 1.761319 1.766649 17 H 2.473222 3.046412 2.141917 2.502042 3.062359 16 17 16 H 0.000000 17 H 2.486863 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3155635 3.3456049 2.5523873 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1431262778 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.21D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000420 -0.003837 0.001494 Rot= 0.999999 0.000765 0.000453 0.000854 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833518595 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173356 0.000294562 -0.000317896 2 6 -0.000366558 -0.000318314 0.000647526 3 6 0.000068975 -0.000596362 0.000639427 4 6 0.000157180 0.000282504 -0.000741568 5 1 0.000001075 -0.000021052 -0.000009105 6 1 -0.000009628 0.000007973 0.000022776 7 1 -0.000028851 -0.000004504 0.000064712 8 1 0.000040906 0.000100004 0.000027519 9 1 0.000041353 0.000025776 -0.000021338 10 1 0.000062328 0.000073646 -0.000015665 11 1 0.000113625 0.000084606 -0.000000972 12 1 -0.000033003 0.000091929 -0.000070107 13 6 -0.000057827 -0.000025412 -0.000056529 14 1 -0.000048865 0.000000807 0.000016028 15 1 -0.000015318 0.000014014 -0.000009401 16 1 0.000000605 0.000002868 -0.000038043 17 1 -0.000099352 -0.000013045 -0.000137365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741568 RMS 0.000217060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593421 RMS 0.000134324 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 45 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-04 DEPred=-2.85D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.0735D+00 4.9534D-01 Trust test= 1.00D+00 RLast= 1.65D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00268 0.00322 0.01501 0.03761 Eigenvalues --- 0.04081 0.04455 0.04653 0.04829 0.04879 Eigenvalues --- 0.05292 0.05342 0.05411 0.05516 0.07997 Eigenvalues --- 0.10570 0.12064 0.12357 0.12526 0.13162 Eigenvalues --- 0.13960 0.14973 0.15393 0.15815 0.16285 Eigenvalues --- 0.17813 0.18898 0.22124 0.27821 0.28533 Eigenvalues --- 0.29239 0.30631 0.32935 0.33401 0.34042 Eigenvalues --- 0.34338 0.34408 0.34605 0.34697 0.34772 Eigenvalues --- 0.35013 0.35160 0.35317 0.354631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99114084D-06 EMin= 2.41581529D-03 Quartic linear search produced a step of 0.03113. Iteration 1 RMS(Cart)= 0.00161308 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89746 -0.00024 0.00001 -0.00051 -0.00050 2.89696 R2 2.06567 -0.00002 -0.00000 -0.00006 -0.00006 2.06562 R3 2.06591 0.00004 0.00000 0.00009 0.00009 2.06600 R4 2.06889 -0.00007 0.00000 -0.00019 -0.00019 2.06870 R5 2.90646 0.00028 -0.00003 0.00087 0.00085 2.90731 R6 2.89840 -0.00002 0.00002 -0.00039 -0.00037 2.89803 R7 2.07504 0.00005 -0.00001 0.00013 0.00012 2.07516 R8 2.89242 -0.00016 0.00001 -0.00049 -0.00048 2.89194 R9 2.06998 0.00005 -0.00001 0.00015 0.00015 2.07013 R10 2.07390 -0.00011 0.00002 -0.00040 -0.00038 2.07352 R11 2.06478 0.00001 -0.00000 0.00003 0.00003 2.06481 R12 2.06767 0.00000 0.00001 -0.00001 -0.00000 2.06766 R13 2.06299 0.00007 -0.00002 0.00029 0.00027 2.06326 R14 2.06547 0.00005 -0.00000 0.00013 0.00013 2.06559 R15 2.06953 -0.00002 0.00001 -0.00006 -0.00005 2.06948 R16 2.06277 -0.00002 -0.00001 -0.00000 -0.00001 2.06276 A1 1.94413 -0.00012 0.00002 -0.00064 -0.00062 1.94351 A2 1.94540 -0.00003 0.00004 -0.00046 -0.00042 1.94497 A3 1.93376 -0.00002 -0.00003 0.00017 0.00014 1.93390 A4 1.88169 0.00006 -0.00001 0.00015 0.00014 1.88183 A5 1.87711 0.00010 -0.00002 0.00079 0.00078 1.87789 A6 1.87880 0.00002 -0.00000 0.00005 0.00004 1.87884 A7 1.92871 -0.00027 -0.00030 -0.00083 -0.00114 1.92757 A8 1.92618 0.00025 0.00088 -0.00038 0.00051 1.92669 A9 1.88450 -0.00019 -0.00062 -0.00062 -0.00124 1.88326 A10 1.96392 0.00018 -0.00002 0.00124 0.00121 1.96513 A11 1.87607 0.00005 0.00003 0.00033 0.00035 1.87642 A12 1.88144 -0.00004 -0.00000 0.00023 0.00023 1.88167 A13 2.01073 0.00012 0.00009 0.00040 0.00048 2.01121 A14 1.89066 0.00005 0.00001 -0.00004 -0.00003 1.89063 A15 1.89666 -0.00007 -0.00009 -0.00001 -0.00010 1.89656 A16 1.90256 -0.00036 -0.00075 -0.00045 -0.00120 1.90136 A17 1.90752 0.00022 0.00075 -0.00015 0.00060 1.90812 A18 1.84887 0.00003 -0.00002 0.00025 0.00024 1.84911 A19 1.93494 -0.00003 -0.00003 -0.00022 -0.00025 1.93469 A20 1.94055 0.00003 0.00004 0.00014 0.00018 1.94073 A21 1.95576 -0.00001 -0.00002 0.00008 0.00006 1.95582 A22 1.87627 0.00001 -0.00002 0.00021 0.00019 1.87646 A23 1.87337 0.00001 0.00001 -0.00002 -0.00001 1.87336 A24 1.87945 -0.00001 0.00001 -0.00018 -0.00016 1.87929 A25 1.93488 0.00004 -0.00004 0.00007 0.00003 1.93491 A26 1.93302 0.00001 0.00001 0.00022 0.00024 1.93325 A27 1.95860 -0.00005 0.00003 -0.00032 -0.00029 1.95831 A28 1.87738 -0.00002 -0.00001 -0.00009 -0.00010 1.87728 A29 1.87558 -0.00000 0.00000 -0.00001 -0.00001 1.87558 A30 1.88115 0.00002 0.00000 0.00014 0.00014 1.88129 D1 -3.09155 0.00016 0.00067 0.00014 0.00080 -3.09075 D2 1.00814 -0.00006 0.00028 -0.00058 -0.00030 1.00784 D3 -1.04423 -0.00004 0.00015 -0.00029 -0.00014 -1.04437 D4 -0.98903 0.00013 0.00070 -0.00042 0.00027 -0.98876 D5 3.11067 -0.00009 0.00031 -0.00115 -0.00084 3.10983 D6 1.05829 -0.00007 0.00018 -0.00085 -0.00067 1.05762 D7 1.10279 0.00013 0.00069 -0.00056 0.00014 1.10292 D8 -1.08070 -0.00010 0.00031 -0.00128 -0.00097 -1.08167 D9 -3.13308 -0.00008 0.00018 -0.00098 -0.00080 -3.13388 D10 3.07178 -0.00059 0.00000 0.00000 -0.00000 3.07178 D11 0.93632 -0.00025 0.00091 0.00034 0.00125 0.93757 D12 -1.06480 -0.00027 0.00097 0.00007 0.00105 -1.06376 D13 -1.04949 -0.00033 0.00090 -0.00021 0.00069 -1.04881 D14 3.09823 0.00001 0.00181 0.00012 0.00194 3.10016 D15 1.09711 -0.00001 0.00188 -0.00014 0.00173 1.09884 D16 1.01928 -0.00025 0.00090 0.00100 0.00191 1.02118 D17 -1.11619 0.00009 0.00181 0.00134 0.00316 -1.11303 D18 -3.11731 0.00007 0.00188 0.00108 0.00295 -3.11436 D19 -0.95884 0.00003 0.00069 0.00018 0.00087 -0.95798 D20 1.12380 0.00003 0.00066 0.00025 0.00091 1.12472 D21 -3.05621 0.00003 0.00070 0.00036 0.00106 -3.05515 D22 -3.12215 0.00005 0.00045 0.00065 0.00109 -3.12106 D23 -1.03951 0.00006 0.00043 0.00072 0.00114 -1.03836 D24 1.06367 0.00006 0.00046 0.00083 0.00129 1.06495 D25 1.09542 -0.00008 0.00043 -0.00064 -0.00020 1.09521 D26 -3.10512 -0.00008 0.00041 -0.00057 -0.00016 -3.10528 D27 -1.00195 -0.00008 0.00044 -0.00045 -0.00001 -1.00196 D28 -3.06245 0.00009 0.00083 0.00072 0.00156 -3.06089 D29 -0.97623 0.00011 0.00082 0.00093 0.00175 -0.97448 D30 1.12808 0.00010 0.00085 0.00085 0.00170 1.12978 D31 -0.93337 -0.00003 0.00032 0.00061 0.00093 -0.93244 D32 1.15285 -0.00002 0.00031 0.00081 0.00112 1.15397 D33 -3.02603 -0.00002 0.00034 0.00074 0.00108 -3.02495 D34 1.07993 -0.00007 0.00031 0.00057 0.00088 1.08081 D35 -3.11704 -0.00006 0.00029 0.00078 0.00107 -3.11597 D36 -1.01273 -0.00006 0.00033 0.00070 0.00103 -1.01170 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.004989 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-1.255884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430250 -1.166024 -0.122290 2 6 0 0.186187 -0.170469 0.867148 3 6 0 1.687629 -0.452875 1.048373 4 6 0 2.434717 0.538945 1.942865 5 1 0 3.505169 0.320256 1.956633 6 1 0 2.312906 1.565200 1.583490 7 1 0 2.082507 0.505410 2.975784 8 1 0 -1.486078 -0.947086 -0.301488 9 1 0 0.084742 -1.142065 -1.086378 10 1 0 -0.365141 -2.188444 0.263465 11 1 0 2.157952 -0.463545 0.059067 12 1 0 1.808235 -1.466666 1.450442 13 6 0 -0.581681 -0.191375 2.194468 14 1 0 -1.646833 -0.008383 2.030900 15 1 0 -0.485238 -1.166464 2.683543 16 1 0 -0.222024 0.568161 2.891082 17 1 0 0.088632 0.835806 0.438453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533007 0.000000 3 C 2.522785 1.538481 0.000000 4 C 3.921711 2.591586 1.530347 0.000000 5 H 4.692383 3.527524 2.173963 1.092649 0.000000 6 H 4.230150 2.837010 2.179437 1.094160 1.763692 7 H 4.325008 2.915337 2.188412 1.091832 1.759806 8 H 1.093078 2.182960 3.484076 4.755843 5.622971 9 H 1.093278 2.184159 2.757063 4.186226 4.805998 10 H 1.094709 2.177295 2.800383 4.254202 4.913215 11 H 2.687965 2.150986 1.095465 2.151809 2.455625 12 H 2.752215 2.156709 1.097259 2.158109 2.515731 13 C 2.517983 1.533571 2.555717 3.113733 4.125612 14 H 2.730647 2.177281 3.504507 4.119024 5.163006 15 H 2.806371 2.177639 2.811466 3.461670 4.319963 16 H 3.482982 2.192835 2.843390 2.821036 3.850535 17 H 2.142661 1.098129 2.142311 2.802766 3.774041 6 7 8 9 10 6 H 0.000000 7 H 1.764857 0.000000 8 H 4.929199 5.058167 0.000000 9 H 4.407062 4.817302 1.766788 0.000000 10 H 4.796274 4.539218 1.765401 1.766177 0.000000 11 H 2.542377 3.074379 3.693611 2.463865 3.063176 12 H 3.076459 2.508182 3.767190 3.084032 2.579426 13 C 3.440565 2.862493 2.760223 3.480212 2.786385 14 H 4.284375 3.881335 2.519334 3.741792 3.085324 15 H 4.062230 3.077967 3.155981 3.812843 2.629760 16 H 3.021549 2.306941 3.753174 4.340411 3.811000 17 H 2.605863 3.243878 2.491170 2.497418 3.063106 11 12 13 14 15 11 H 0.000000 12 H 1.750565 0.000000 13 C 3.484194 2.809206 0.000000 14 H 4.309488 3.794867 1.093063 0.000000 15 H 3.790570 2.621197 1.095123 1.765333 0.000000 16 H 3.840444 3.215263 1.091568 1.761362 1.766714 17 H 2.472718 3.046725 2.141964 2.502075 3.062490 16 17 16 H 0.000000 17 H 2.486671 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3117147 3.3459295 2.5519150 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1369441511 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.21D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000035 -0.000241 0.000175 Rot= 1.000000 0.000061 0.000021 0.000058 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.833519937 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107813 0.000306543 -0.000394669 2 6 -0.000110941 -0.000288877 0.000411781 3 6 -0.000100618 -0.000364884 0.000511061 4 6 0.000125410 0.000303217 -0.000495768 5 1 -0.000002358 0.000004562 0.000007614 6 1 0.000001950 -0.000002164 0.000003536 7 1 -0.000007932 0.000006410 0.000006410 8 1 0.000006918 0.000014621 -0.000003098 9 1 0.000003211 0.000005361 -0.000005080 10 1 0.000010961 0.000012522 -0.000005975 11 1 0.000004352 0.000006962 0.000000804 12 1 -0.000003495 0.000007864 -0.000005133 13 6 -0.000014147 -0.000018007 -0.000013193 14 1 -0.000002765 0.000001309 0.000007210 15 1 -0.000004930 0.000000656 0.000001753 16 1 0.000009196 -0.000002416 -0.000003194 17 1 -0.000022623 0.000006322 -0.000024058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511061 RMS 0.000158897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501791 RMS 0.000096561 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 45 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-06 DEPred=-1.26D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.21D-03 DXNew= 1.0735D+00 2.4616D-02 Trust test= 1.07D+00 RLast= 8.21D-03 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00247 0.00270 0.00326 0.01532 0.03757 Eigenvalues --- 0.04053 0.04432 0.04628 0.04711 0.04834 Eigenvalues --- 0.05299 0.05342 0.05405 0.05514 0.07997 Eigenvalues --- 0.10522 0.12069 0.12353 0.12512 0.13001 Eigenvalues --- 0.13956 0.15013 0.15397 0.15676 0.16286 Eigenvalues --- 0.17775 0.18737 0.22120 0.27296 0.28212 Eigenvalues --- 0.29204 0.30617 0.32913 0.33366 0.34042 Eigenvalues --- 0.34296 0.34357 0.34594 0.34679 0.34762 Eigenvalues --- 0.35014 0.35144 0.35302 0.354511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.00293380D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78592 0.21408 Iteration 1 RMS(Cart)= 0.00053230 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89696 -0.00001 0.00011 -0.00008 0.00003 2.89699 R2 2.06562 -0.00000 0.00001 -0.00002 -0.00001 2.06561 R3 2.06600 0.00001 -0.00002 0.00005 0.00003 2.06602 R4 2.06870 -0.00001 0.00004 -0.00009 -0.00005 2.06865 R5 2.90731 0.00003 -0.00018 0.00029 0.00011 2.90741 R6 2.89803 -0.00000 0.00008 -0.00011 -0.00003 2.89799 R7 2.07516 0.00002 -0.00003 0.00006 0.00004 2.07520 R8 2.89194 -0.00002 0.00010 -0.00018 -0.00008 2.89186 R9 2.07013 0.00000 -0.00003 0.00003 0.00000 2.07013 R10 2.07352 -0.00001 0.00008 -0.00013 -0.00005 2.07347 R11 2.06481 -0.00000 -0.00001 0.00001 -0.00000 2.06481 R12 2.06766 -0.00000 0.00000 -0.00001 -0.00001 2.06766 R13 2.06326 0.00001 -0.00006 0.00010 0.00004 2.06330 R14 2.06559 0.00000 -0.00003 0.00003 0.00001 2.06560 R15 2.06948 -0.00000 0.00001 -0.00002 -0.00001 2.06948 R16 2.06276 -0.00000 0.00000 0.00000 0.00001 2.06277 A1 1.94351 -0.00001 0.00013 -0.00018 -0.00005 1.94346 A2 1.94497 -0.00001 0.00009 -0.00018 -0.00009 1.94488 A3 1.93390 -0.00000 -0.00003 0.00004 0.00001 1.93392 A4 1.88183 0.00000 -0.00003 -0.00002 -0.00005 1.88178 A5 1.87789 0.00001 -0.00017 0.00036 0.00019 1.87808 A6 1.87884 0.00000 -0.00001 0.00000 -0.00001 1.87883 A7 1.92757 -0.00009 0.00024 -0.00048 -0.00023 1.92733 A8 1.92669 0.00023 -0.00011 0.00007 -0.00004 1.92665 A9 1.88326 -0.00017 0.00026 -0.00041 -0.00015 1.88311 A10 1.96513 0.00000 -0.00026 0.00035 0.00009 1.96523 A11 1.87642 0.00001 -0.00008 0.00029 0.00022 1.87664 A12 1.88167 0.00000 -0.00005 0.00017 0.00012 1.88179 A13 2.01121 0.00001 -0.00010 0.00015 0.00005 2.01126 A14 1.89063 0.00001 0.00001 0.00002 0.00003 1.89066 A15 1.89656 -0.00002 0.00002 -0.00013 -0.00010 1.89645 A16 1.90136 -0.00021 0.00026 -0.00033 -0.00007 1.90129 A17 1.90812 0.00020 -0.00013 0.00018 0.00005 1.90817 A18 1.84911 0.00000 -0.00005 0.00010 0.00005 1.84916 A19 1.93469 0.00001 0.00005 0.00006 0.00011 1.93480 A20 1.94073 0.00000 -0.00004 0.00007 0.00003 1.94076 A21 1.95582 -0.00000 -0.00001 -0.00000 -0.00002 1.95580 A22 1.87646 -0.00000 -0.00004 0.00002 -0.00002 1.87645 A23 1.87336 -0.00000 0.00000 -0.00003 -0.00003 1.87333 A24 1.87929 -0.00000 0.00003 -0.00012 -0.00009 1.87920 A25 1.93491 0.00001 -0.00001 0.00007 0.00006 1.93497 A26 1.93325 0.00001 -0.00005 0.00009 0.00003 1.93329 A27 1.95831 -0.00001 0.00006 -0.00012 -0.00006 1.95825 A28 1.87728 -0.00001 0.00002 -0.00004 -0.00002 1.87727 A29 1.87558 0.00000 0.00000 -0.00000 -0.00000 1.87557 A30 1.88129 0.00000 -0.00003 0.00001 -0.00002 1.88127 D1 -3.09075 0.00009 -0.00017 0.00006 -0.00012 -3.09087 D2 1.00784 -0.00002 0.00006 -0.00010 -0.00004 1.00780 D3 -1.04437 -0.00005 0.00003 -0.00010 -0.00007 -1.04444 D4 -0.98876 0.00008 -0.00006 -0.00022 -0.00027 -0.98904 D5 3.10983 -0.00003 0.00018 -0.00038 -0.00020 3.10963 D6 1.05762 -0.00006 0.00014 -0.00038 -0.00023 1.05739 D7 1.10292 0.00008 -0.00003 -0.00030 -0.00033 1.10259 D8 -1.08167 -0.00003 0.00021 -0.00046 -0.00026 -1.08193 D9 -3.13388 -0.00006 0.00017 -0.00046 -0.00029 -3.13417 D10 3.07178 -0.00050 0.00000 0.00000 -0.00000 3.07178 D11 0.93757 -0.00024 -0.00027 0.00031 0.00004 0.93761 D12 -1.06376 -0.00024 -0.00022 0.00024 0.00002 -1.06374 D13 -1.04881 -0.00027 -0.00015 -0.00001 -0.00016 -1.04897 D14 3.10016 -0.00001 -0.00041 0.00029 -0.00012 3.10004 D15 1.09884 -0.00001 -0.00037 0.00023 -0.00014 1.09870 D16 1.02118 -0.00025 -0.00041 0.00059 0.00018 1.02136 D17 -1.11303 0.00001 -0.00068 0.00090 0.00022 -1.11281 D18 -3.11436 0.00001 -0.00063 0.00083 0.00020 -3.11415 D19 -0.95798 0.00004 -0.00019 -0.00079 -0.00097 -0.95895 D20 1.12472 0.00005 -0.00020 -0.00073 -0.00093 1.12379 D21 -3.05515 0.00004 -0.00023 -0.00075 -0.00097 -3.05612 D22 -3.12106 -0.00002 -0.00023 -0.00047 -0.00071 -3.12176 D23 -1.03836 -0.00001 -0.00024 -0.00042 -0.00066 -1.03902 D24 1.06495 -0.00002 -0.00028 -0.00043 -0.00071 1.06425 D25 1.09521 -0.00004 0.00004 -0.00115 -0.00110 1.09411 D26 -3.10528 -0.00003 0.00003 -0.00109 -0.00106 -3.10634 D27 -1.00196 -0.00004 0.00000 -0.00111 -0.00110 -1.00307 D28 -3.06089 0.00009 -0.00033 -0.00084 -0.00117 -3.06206 D29 -0.97448 0.00010 -0.00037 -0.00072 -0.00110 -0.97558 D30 1.12978 0.00009 -0.00036 -0.00083 -0.00120 1.12858 D31 -0.93244 -0.00005 -0.00020 -0.00096 -0.00116 -0.93360 D32 1.15397 -0.00005 -0.00024 -0.00085 -0.00109 1.15288 D33 -3.02495 -0.00005 -0.00023 -0.00096 -0.00119 -3.02614 D34 1.08081 -0.00005 -0.00019 -0.00092 -0.00111 1.07970 D35 -3.11597 -0.00005 -0.00023 -0.00081 -0.00104 -3.11701 D36 -1.01170 -0.00005 -0.00022 -0.00092 -0.00114 -1.01284 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001863 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-5.140676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430140 -1.166087 -0.122180 2 6 0 0.186072 -0.170372 0.867258 3 6 0 1.687596 -0.452758 1.048315 4 6 0 2.434802 0.538998 1.942706 5 1 0 3.505109 0.319660 1.957330 6 1 0 2.313892 1.565158 1.582769 7 1 0 2.081892 0.506278 2.975435 8 1 0 -1.486028 -0.947396 -0.301296 9 1 0 0.084770 -1.141783 -1.086319 10 1 0 -0.364545 -2.188499 0.263432 11 1 0 2.157840 -0.463363 0.058969 12 1 0 1.808154 -1.466552 1.450322 13 6 0 -0.581795 -0.191513 2.194556 14 1 0 -1.646855 -0.007823 2.031154 15 1 0 -0.485900 -1.166880 2.683179 16 1 0 -0.221648 0.567479 2.891516 17 1 0 0.088215 0.835832 0.438411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533022 0.000000 3 C 2.522638 1.538537 0.000000 4 C 3.921602 2.591636 1.530305 0.000000 5 H 4.692333 3.527661 2.174003 1.092648 0.000000 6 H 4.230397 2.837540 2.179420 1.094157 1.763678 7 H 4.324619 2.914858 2.188381 1.091854 1.759804 8 H 1.093072 2.182935 3.483964 4.755820 5.623012 9 H 1.093292 2.184117 2.756895 4.186009 4.806072 10 H 1.094681 2.177298 2.800022 4.253887 4.912675 11 H 2.687802 2.151057 1.095467 2.151721 2.456020 12 H 2.751909 2.156663 1.097234 2.158092 2.515405 13 C 2.517947 1.533553 2.555826 3.113989 4.125573 14 H 2.731084 2.177314 3.504640 4.119073 5.162889 15 H 2.805913 2.177646 2.811909 3.462487 4.320278 16 H 3.482970 2.192778 2.843147 2.820953 3.850043 17 H 2.142576 1.098149 2.142538 2.803121 3.774747 6 7 8 9 10 6 H 0.000000 7 H 1.764815 0.000000 8 H 4.929708 5.057686 0.000000 9 H 4.406875 4.816892 1.766764 0.000000 10 H 4.796313 4.538925 1.765496 1.766162 0.000000 11 H 2.541893 3.074370 3.693488 2.463647 3.062732 12 H 3.076455 2.508577 3.766872 3.083841 2.578864 13 C 3.441682 2.862151 2.760122 3.480152 2.786465 14 H 4.285188 3.880660 2.519720 3.742063 3.086180 15 H 4.063713 3.078705 3.155237 3.812533 2.629374 16 H 3.022771 2.305880 3.753339 4.340350 3.810861 17 H 2.606743 3.243431 2.491046 2.497154 3.063036 11 12 13 14 15 11 H 0.000000 12 H 1.750580 0.000000 13 C 3.484284 2.809175 0.000000 14 H 4.309610 3.795042 1.093067 0.000000 15 H 3.790880 2.621531 1.095120 1.765323 0.000000 16 H 3.840302 3.214719 1.091571 1.761366 1.766701 17 H 2.472900 3.046823 2.142054 2.501810 3.062588 16 17 16 H 0.000000 17 H 2.487117 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3112717 3.3459652 2.5518968 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1364383543 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.21D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000090 -0.000011 0.000055 Rot= 1.000000 -0.000002 -0.000013 -0.000015 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.833519993 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112770 0.000340084 -0.000418243 2 6 -0.000100199 -0.000320273 0.000373793 3 6 -0.000123887 -0.000334780 0.000507811 4 6 0.000121097 0.000321300 -0.000459581 5 1 -0.000002393 0.000000589 -0.000000050 6 1 -0.000001070 -0.000001145 -0.000001099 7 1 0.000001752 0.000001553 -0.000002503 8 1 0.000000079 0.000000408 -0.000000070 9 1 -0.000001454 0.000001210 0.000000419 10 1 -0.000000292 -0.000000313 0.000000125 11 1 -0.000002318 -0.000001404 0.000000231 12 1 0.000001889 -0.000003366 0.000001392 13 6 -0.000003350 -0.000001877 -0.000002427 14 1 0.000000974 -0.000000969 0.000001205 15 1 0.000000267 -0.000000755 0.000000077 16 1 0.000000598 -0.000001664 -0.000001419 17 1 -0.000004462 0.000001404 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507811 RMS 0.000157813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498609 RMS 0.000095621 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 45 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.58D-08 DEPred=-5.14D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.50D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00237 0.00267 0.00322 0.01521 0.03750 Eigenvalues --- 0.04107 0.04389 0.04518 0.04672 0.04833 Eigenvalues --- 0.05298 0.05345 0.05401 0.05524 0.07988 Eigenvalues --- 0.10567 0.12072 0.12352 0.12497 0.13020 Eigenvalues --- 0.13961 0.14990 0.15480 0.15643 0.16352 Eigenvalues --- 0.17684 0.18670 0.22213 0.27323 0.28361 Eigenvalues --- 0.29187 0.30598 0.32987 0.33461 0.34033 Eigenvalues --- 0.34320 0.34353 0.34606 0.34752 0.34789 Eigenvalues --- 0.35009 0.35133 0.35291 0.354431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.07924951D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10880 -0.13043 0.02163 Iteration 1 RMS(Cart)= 0.00009042 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89699 0.00000 0.00001 0.00001 0.00002 2.89701 R2 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R3 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R4 2.06865 0.00000 -0.00000 0.00000 -0.00000 2.06865 R5 2.90741 0.00000 -0.00001 0.00001 0.00000 2.90742 R6 2.89799 -0.00000 0.00000 -0.00001 -0.00001 2.89799 R7 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 R8 2.89186 -0.00000 0.00000 -0.00002 -0.00002 2.89184 R9 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 R10 2.07347 0.00000 0.00000 0.00001 0.00001 2.07349 R11 2.06481 -0.00000 -0.00000 -0.00001 -0.00001 2.06480 R12 2.06766 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R13 2.06330 -0.00000 -0.00000 -0.00000 -0.00001 2.06330 R14 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R15 2.06948 0.00000 0.00000 -0.00000 0.00000 2.06948 R16 2.06277 -0.00000 0.00000 -0.00001 -0.00000 2.06277 A1 1.94346 -0.00000 0.00001 -0.00001 -0.00001 1.94346 A2 1.94488 -0.00000 -0.00000 -0.00000 -0.00000 1.94488 A3 1.93392 0.00000 -0.00000 0.00000 0.00000 1.93392 A4 1.88178 -0.00000 -0.00001 -0.00000 -0.00001 1.88177 A5 1.87808 0.00000 0.00000 0.00001 0.00001 1.87809 A6 1.87883 0.00000 -0.00000 0.00001 0.00001 1.87884 A7 1.92733 -0.00006 -0.00000 -0.00002 -0.00002 1.92731 A8 1.92665 0.00022 -0.00002 -0.00004 -0.00005 1.92660 A9 1.88311 -0.00017 0.00001 -0.00001 0.00000 1.88311 A10 1.96523 -0.00001 -0.00002 0.00004 0.00002 1.96525 A11 1.87664 0.00000 0.00002 0.00004 0.00005 1.87669 A12 1.88179 0.00000 0.00001 -0.00001 -0.00000 1.88179 A13 2.01126 0.00001 -0.00001 0.00005 0.00005 2.01130 A14 1.89066 0.00000 0.00000 -0.00001 -0.00001 1.89065 A15 1.89645 -0.00001 -0.00001 -0.00001 -0.00002 1.89643 A16 1.90129 -0.00020 0.00002 -0.00000 0.00002 1.90131 A17 1.90817 0.00020 -0.00001 -0.00001 -0.00002 1.90815 A18 1.84916 0.00000 0.00000 -0.00002 -0.00002 1.84914 A19 1.93480 0.00000 0.00002 -0.00001 0.00000 1.93480 A20 1.94076 -0.00000 -0.00000 -0.00001 -0.00001 1.94075 A21 1.95580 0.00000 -0.00000 0.00002 0.00001 1.95581 A22 1.87645 0.00000 -0.00001 0.00001 0.00000 1.87645 A23 1.87333 -0.00000 -0.00000 0.00000 -0.00000 1.87332 A24 1.87920 -0.00000 -0.00001 -0.00000 -0.00001 1.87919 A25 1.93497 0.00000 0.00001 -0.00001 0.00000 1.93498 A26 1.93329 0.00000 -0.00000 -0.00000 -0.00000 1.93329 A27 1.95825 -0.00000 -0.00000 -0.00000 -0.00000 1.95825 A28 1.87727 -0.00000 0.00000 -0.00000 -0.00000 1.87726 A29 1.87557 0.00000 -0.00000 0.00000 0.00000 1.87558 A30 1.88127 0.00000 -0.00001 0.00001 0.00000 1.88127 D1 -3.09087 0.00008 -0.00003 0.00001 -0.00002 -3.09088 D2 1.00780 -0.00003 0.00000 0.00000 0.00001 1.00781 D3 -1.04444 -0.00005 -0.00001 0.00004 0.00004 -1.04441 D4 -0.98904 0.00008 -0.00004 0.00000 -0.00003 -0.98907 D5 3.10963 -0.00003 -0.00000 -0.00001 -0.00001 3.10962 D6 1.05739 -0.00005 -0.00001 0.00003 0.00002 1.05741 D7 1.10259 0.00008 -0.00004 0.00001 -0.00003 1.10256 D8 -1.08193 -0.00003 -0.00001 0.00000 -0.00000 -1.08193 D9 -3.13417 -0.00005 -0.00001 0.00004 0.00003 -3.13415 D10 3.07178 -0.00050 -0.00000 0.00000 -0.00000 3.07178 D11 0.93761 -0.00024 -0.00002 -0.00002 -0.00005 0.93756 D12 -1.06374 -0.00024 -0.00002 0.00001 -0.00001 -1.06375 D13 -1.04897 -0.00026 -0.00003 -0.00003 -0.00007 -1.04903 D14 3.10004 -0.00000 -0.00005 -0.00006 -0.00011 3.09993 D15 1.09870 -0.00000 -0.00005 -0.00002 -0.00008 1.09862 D16 1.02136 -0.00026 -0.00002 -0.00000 -0.00002 1.02134 D17 -1.11281 -0.00000 -0.00004 -0.00002 -0.00007 -1.11288 D18 -3.11415 -0.00000 -0.00004 0.00001 -0.00003 -3.11419 D19 -0.95895 0.00005 -0.00012 0.00004 -0.00009 -0.95904 D20 1.12379 0.00005 -0.00012 0.00003 -0.00009 1.12370 D21 -3.05612 0.00005 -0.00013 0.00004 -0.00009 -3.05622 D22 -3.12176 -0.00003 -0.00010 0.00006 -0.00004 -3.12180 D23 -1.03902 -0.00003 -0.00010 0.00005 -0.00004 -1.03907 D24 1.06425 -0.00003 -0.00010 0.00006 -0.00004 1.06421 D25 1.09411 -0.00003 -0.00012 0.00000 -0.00012 1.09399 D26 -3.10634 -0.00003 -0.00011 -0.00001 -0.00012 -3.10646 D27 -1.00307 -0.00003 -0.00012 0.00000 -0.00012 -1.00318 D28 -3.06206 0.00010 -0.00016 -0.00002 -0.00018 -3.06225 D29 -0.97558 0.00010 -0.00016 -0.00002 -0.00018 -0.97576 D30 1.12858 0.00010 -0.00017 -0.00002 -0.00019 1.12839 D31 -0.93360 -0.00005 -0.00015 -0.00000 -0.00015 -0.93375 D32 1.15288 -0.00005 -0.00014 -0.00001 -0.00015 1.15273 D33 -3.02614 -0.00005 -0.00015 -0.00000 -0.00016 -3.02630 D34 1.07970 -0.00005 -0.00014 -0.00003 -0.00017 1.07952 D35 -3.11701 -0.00005 -0.00014 -0.00004 -0.00017 -3.11718 D36 -1.01284 -0.00005 -0.00015 -0.00003 -0.00018 -1.01302 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.800109D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5385 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5336 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0951 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3521 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4336 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8052 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8181 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6058 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.428 -DE/DX = -0.0001 ! ! A8 A(1,2,13) 110.389 -DE/DX = 0.0002 ! ! A9 A(1,2,17) 107.8944 -DE/DX = -0.0002 ! ! A10 A(3,2,13) 112.5991 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.5236 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.8188 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.2365 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3266 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6588 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.936 -DE/DX = -0.0002 ! ! A17 A(4,3,12) 109.3302 -DE/DX = 0.0002 ! ! A18 A(11,3,12) 105.9489 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8557 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1974 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0591 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5125 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3337 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6702 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.8659 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7693 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.1994 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5594 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4624 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7889 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.0937 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) 57.7428 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -59.8423 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -56.6676 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 178.1689 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 60.5839 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 63.1736 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -61.9898 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -179.5749 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 176.0001 -DE/DX = -0.0005 ! ! D11 D(1,2,3,11) 53.7209 -DE/DX = -0.0002 ! ! D12 D(1,2,3,12) -60.9477 -DE/DX = -0.0002 ! ! D13 D(13,2,3,4) -60.1014 -DE/DX = -0.0003 ! ! D14 D(13,2,3,11) 177.6194 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 62.9508 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 58.5199 -DE/DX = -0.0003 ! ! D17 D(17,2,3,11) -63.7593 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -178.4279 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.9439 -DE/DX = 0.0001 ! ! D20 D(1,2,13,15) 64.3883 -DE/DX = 0.0001 ! ! D21 D(1,2,13,16) -175.103 -DE/DX = 0.0001 ! ! D22 D(3,2,13,14) -178.8639 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -59.5317 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 60.9769 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 62.6877 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) -177.9801 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -57.4714 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -175.4433 -DE/DX = 0.0001 ! ! D29 D(2,3,4,6) -55.8966 -DE/DX = 0.0001 ! ! D30 D(2,3,4,7) 64.6631 -DE/DX = 0.0001 ! ! D31 D(11,3,4,5) -53.4915 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 66.0552 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) -173.3851 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 61.8621 -DE/DX = -0.0001 ! ! D35 D(12,3,4,6) -178.5912 -DE/DX = -0.0001 ! ! D36 D(12,3,4,7) -58.0315 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00934270 RMS(Int)= 0.00630228 Iteration 2 RMS(Cart)= 0.00006842 RMS(Int)= 0.00630216 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630216 Iteration 1 RMS(Cart)= 0.00623299 RMS(Int)= 0.00421127 Iteration 2 RMS(Cart)= 0.00416067 RMS(Int)= 0.00465469 Iteration 3 RMS(Cart)= 0.00277818 RMS(Int)= 0.00535500 Iteration 4 RMS(Cart)= 0.00185544 RMS(Int)= 0.00594280 Iteration 5 RMS(Cart)= 0.00123934 RMS(Int)= 0.00637398 Iteration 6 RMS(Cart)= 0.00082790 RMS(Int)= 0.00667578 Iteration 7 RMS(Cart)= 0.00055308 RMS(Int)= 0.00688270 Iteration 8 RMS(Cart)= 0.00036951 RMS(Int)= 0.00702309 Iteration 9 RMS(Cart)= 0.00024687 RMS(Int)= 0.00711779 Iteration 10 RMS(Cart)= 0.00016494 RMS(Int)= 0.00718144 Iteration 11 RMS(Cart)= 0.00011020 RMS(Int)= 0.00722414 Iteration 12 RMS(Cart)= 0.00007363 RMS(Int)= 0.00725274 Iteration 13 RMS(Cart)= 0.00004919 RMS(Int)= 0.00727188 Iteration 14 RMS(Cart)= 0.00003287 RMS(Int)= 0.00728468 Iteration 15 RMS(Cart)= 0.00002196 RMS(Int)= 0.00729324 Iteration 16 RMS(Cart)= 0.00001467 RMS(Int)= 0.00729896 Iteration 17 RMS(Cart)= 0.00000980 RMS(Int)= 0.00730279 Iteration 18 RMS(Cart)= 0.00000655 RMS(Int)= 0.00730534 Iteration 19 RMS(Cart)= 0.00000438 RMS(Int)= 0.00730705 Iteration 20 RMS(Cart)= 0.00000292 RMS(Int)= 0.00730819 Iteration 21 RMS(Cart)= 0.00000195 RMS(Int)= 0.00730895 Iteration 22 RMS(Cart)= 0.00000131 RMS(Int)= 0.00730946 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00730980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440797 -1.176284 -0.105913 2 6 0 0.194300 -0.156733 0.846748 3 6 0 1.697304 -0.433235 1.024608 4 6 0 2.431420 0.530344 1.959824 5 1 0 3.501529 0.310748 1.982633 6 1 0 2.315057 1.567227 1.630269 7 1 0 2.064090 0.465519 2.986040 8 1 0 -1.500370 -0.962647 -0.268687 9 1 0 0.054379 -1.174686 -1.080682 10 1 0 -0.366220 -2.189161 0.302627 11 1 0 2.165008 -0.439121 0.034021 12 1 0 1.823804 -1.447387 1.423901 13 6 0 -0.572845 -0.184150 2.174344 14 1 0 -1.639298 -0.008232 2.011464 15 1 0 -0.469571 -1.159018 2.662465 16 1 0 -0.218008 0.577145 2.871513 17 1 0 0.091649 0.850051 0.420381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533100 0.000000 3 C 2.530153 1.538541 0.000000 4 C 3.928037 2.591470 1.530372 0.000000 5 H 4.702682 3.527965 2.174063 1.092647 0.000000 6 H 4.258628 2.843159 2.179516 1.094199 1.763694 7 H 4.304665 2.908587 2.188493 1.091903 1.759833 8 H 1.093084 2.183026 3.489701 4.759649 5.631072 9 H 1.093333 2.184214 2.771498 4.219257 4.844921 10 H 1.094709 2.177387 2.804044 4.238962 4.902188 11 H 2.711680 2.150339 1.095466 2.172454 2.479049 12 H 2.746315 2.157354 1.097243 2.137249 2.493588 13 C 2.490249 1.533551 2.556856 3.095502 4.108796 14 H 2.698895 2.177315 3.505342 4.106516 5.150794 15 H 2.768581 2.177643 2.811527 3.429781 4.288592 16 H 3.462545 2.192773 2.846111 2.802291 3.833541 17 H 2.160212 1.098153 2.142438 2.818976 3.789296 6 7 8 9 10 6 H 0.000000 7 H 1.764896 0.000000 8 H 4.956186 5.033714 0.000000 9 H 4.469676 4.823633 1.766789 0.000000 10 H 4.802325 4.489369 1.765512 1.766241 0.000000 11 H 2.568259 3.089170 3.714931 2.497674 3.088997 12 H 3.061342 2.481375 3.761644 3.078664 2.569764 13 C 3.421012 2.834493 2.726676 3.459736 2.750652 14 H 4.273676 3.858668 2.475742 3.713560 3.049148 15 H 4.031376 3.027087 3.113320 3.779672 2.576958 16 H 2.989543 2.287695 3.725087 4.331623 3.778041 17 H 2.630915 3.258987 2.509026 2.520742 3.075763 11 12 13 14 15 11 H 0.000000 12 H 1.750654 0.000000 13 C 3.484514 2.811203 0.000000 14 H 4.309140 3.795981 1.093068 0.000000 15 H 3.790512 2.622359 1.095122 1.765324 0.000000 16 H 3.842255 3.219209 1.091570 1.761368 1.766705 17 H 2.471853 3.047234 2.141848 2.502873 3.062395 16 17 16 H 0.000000 17 H 2.485642 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4156175 3.3385059 2.5575626 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2992995426 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.14D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004451 0.003551 -0.008157 Rot= 1.000000 0.000449 0.000273 0.000289 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.833076253 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002169576 0.001906358 -0.003740571 2 6 -0.002349229 -0.002798150 0.003622623 3 6 -0.001308794 -0.003305551 0.003469786 4 6 0.000788782 0.002440850 -0.003077104 5 1 0.000000960 0.000032595 -0.000107871 6 1 0.000260291 0.000349309 0.000324831 7 1 -0.000159112 -0.000336605 -0.000451061 8 1 0.000208125 0.000143708 -0.000048631 9 1 -0.000161447 -0.000419152 -0.000455457 10 1 0.000225716 0.000421937 0.000210309 11 1 0.001215380 0.001472474 0.000899810 12 1 -0.001044500 -0.001147980 -0.001557744 13 6 0.001004522 0.002104585 0.001961131 14 1 0.000137110 0.000027432 -0.000073943 15 1 0.000088059 0.000057187 -0.000082488 16 1 -0.000324182 0.000003585 0.000405021 17 1 -0.000751257 -0.000952582 -0.001298642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740571 RMS 0.001488363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004249261 RMS 0.000995428 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 46 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00267 0.00322 0.01518 0.03747 Eigenvalues --- 0.04112 0.04357 0.04530 0.04673 0.04825 Eigenvalues --- 0.05299 0.05350 0.05396 0.05525 0.07988 Eigenvalues --- 0.10596 0.12072 0.12350 0.12507 0.13033 Eigenvalues --- 0.13927 0.14988 0.15485 0.15640 0.16356 Eigenvalues --- 0.17703 0.18639 0.22203 0.27321 0.28364 Eigenvalues --- 0.29194 0.30593 0.32987 0.33459 0.34032 Eigenvalues --- 0.34319 0.34353 0.34606 0.34752 0.34789 Eigenvalues --- 0.35009 0.35131 0.35291 0.354431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.50568341D-04 EMin= 2.36991124D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02445007 RMS(Int)= 0.00032529 Iteration 2 RMS(Cart)= 0.00034430 RMS(Int)= 0.00006568 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006568 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89714 0.00013 0.00000 0.00049 0.00049 2.89763 R2 2.06563 -0.00017 0.00000 -0.00007 -0.00007 2.06556 R3 2.06610 0.00033 0.00000 0.00009 0.00009 2.06619 R4 2.06870 -0.00030 0.00000 -0.00017 -0.00017 2.06853 R5 2.90742 -0.00021 0.00000 0.00013 0.00013 2.90755 R6 2.89799 0.00142 0.00000 0.00052 0.00052 2.89851 R7 2.07521 -0.00030 0.00000 -0.00015 -0.00015 2.07506 R8 2.89198 -0.00003 0.00000 -0.00017 -0.00017 2.89181 R9 2.07013 -0.00030 0.00000 -0.00024 -0.00024 2.06989 R10 2.07349 0.00037 0.00000 0.00059 0.00059 2.07408 R11 2.06480 -0.00001 0.00000 -0.00008 -0.00008 2.06473 R12 2.06774 0.00021 0.00000 0.00016 0.00016 2.06789 R13 2.06340 -0.00035 0.00000 -0.00064 -0.00064 2.06275 R14 2.06560 -0.00012 0.00000 -0.00011 -0.00011 2.06549 R15 2.06948 -0.00008 0.00000 0.00014 0.00014 2.06962 R16 2.06277 0.00016 0.00000 -0.00026 -0.00026 2.06251 A1 1.94348 -0.00017 0.00000 0.00040 0.00040 1.94388 A2 1.94488 0.00092 0.00000 0.00103 0.00103 1.94591 A3 1.93391 -0.00074 0.00000 -0.00113 -0.00113 1.93278 A4 1.88175 -0.00029 0.00000 -0.00055 -0.00055 1.88120 A5 1.87805 0.00036 0.00000 0.00030 0.00030 1.87835 A6 1.87887 -0.00009 0.00000 -0.00007 -0.00007 1.87880 A7 1.93586 -0.00220 0.00000 -0.01070 -0.01088 1.92498 A8 1.89529 0.00425 0.00000 0.02768 0.02775 1.92303 A9 1.90679 -0.00172 0.00000 -0.02034 -0.02041 1.88638 A10 1.96643 -0.00102 0.00000 0.00022 0.00024 1.96667 A11 1.87650 0.00127 0.00000 0.00238 0.00220 1.87870 A12 1.88152 -0.00067 0.00000 -0.00035 -0.00021 1.88131 A13 2.01098 0.00030 0.00000 0.00428 0.00416 2.01514 A14 1.88969 0.00111 0.00000 0.00079 0.00070 1.89038 A15 1.89737 -0.00128 0.00000 -0.00344 -0.00364 1.89373 A16 1.92962 -0.00254 0.00000 -0.02438 -0.02432 1.90531 A17 1.87997 0.00238 0.00000 0.02364 0.02365 1.90362 A18 1.84926 -0.00001 0.00000 -0.00095 -0.00080 1.84846 A19 1.93480 -0.00008 0.00000 -0.00097 -0.00097 1.93383 A20 1.94077 0.00088 0.00000 0.00166 0.00166 1.94243 A21 1.95582 -0.00081 0.00000 -0.00069 -0.00069 1.95514 A22 1.87642 -0.00029 0.00000 -0.00046 -0.00046 1.87596 A23 1.87331 0.00031 0.00000 0.00029 0.00029 1.87360 A24 1.87921 -0.00001 0.00000 0.00016 0.00016 1.87937 A25 1.93498 -0.00026 0.00000 -0.00126 -0.00126 1.93371 A26 1.93329 -0.00023 0.00000 0.00058 0.00058 1.93387 A27 1.95824 0.00077 0.00000 0.00074 0.00074 1.95898 A28 1.87726 0.00015 0.00000 -0.00025 -0.00025 1.87701 A29 1.87558 -0.00024 0.00000 0.00005 0.00005 1.87563 A30 1.88128 -0.00021 0.00000 0.00012 0.00012 1.88140 D1 -3.10211 0.00028 0.00000 0.01908 0.01900 -3.08311 D2 1.01122 0.00009 0.00000 0.00678 0.00673 1.01796 D3 -1.03663 -0.00056 0.00000 0.00289 0.00302 -1.03360 D4 -1.00030 0.00042 0.00000 0.01936 0.01928 -0.98103 D5 3.11303 0.00023 0.00000 0.00706 0.00701 3.12004 D6 1.06518 -0.00041 0.00000 0.00317 0.00330 1.06848 D7 1.09136 0.00043 0.00000 0.01920 0.01911 1.11048 D8 -1.07849 0.00024 0.00000 0.00690 0.00685 -1.07164 D9 -3.12634 -0.00041 0.00000 0.00300 0.00314 -3.12320 D10 3.14159 -0.00372 0.00000 0.00000 0.00001 -3.14159 D11 0.97121 -0.00148 0.00000 0.02847 0.02848 0.99969 D12 -1.03022 -0.00139 0.00000 0.03096 0.03094 -0.99929 D13 -1.01277 -0.00055 0.00000 0.02822 0.02819 -0.98458 D14 3.10004 0.00170 0.00000 0.05669 0.05666 -3.12648 D15 1.09860 0.00179 0.00000 0.05918 0.05912 1.15772 D16 1.05784 -0.00114 0.00000 0.02946 0.02950 1.08734 D17 -1.11254 0.00110 0.00000 0.05792 0.05797 -1.05456 D18 -3.11397 0.00119 0.00000 0.06042 0.06043 -3.05354 D19 -0.96639 -0.00004 0.00000 0.01748 0.01749 -0.94890 D20 1.11635 -0.00018 0.00000 0.01672 0.01673 1.13308 D21 -3.06356 -0.00008 0.00000 0.01778 0.01779 -3.04577 D22 -3.11798 0.00040 0.00000 0.01105 0.01099 -3.10699 D23 -1.03524 0.00026 0.00000 0.01029 0.01023 -1.02501 D24 1.06803 0.00036 0.00000 0.01136 0.01129 1.07933 D25 1.09753 -0.00013 0.00000 0.00822 0.00827 1.10580 D26 -3.10292 -0.00027 0.00000 0.00746 0.00751 -3.09541 D27 -0.99964 -0.00017 0.00000 0.00852 0.00857 -0.99107 D28 -3.07605 0.00013 0.00000 0.02019 0.02022 -3.05583 D29 -0.98959 0.00029 0.00000 0.02005 0.02009 -0.96951 D30 1.11460 0.00033 0.00000 0.02094 0.02098 1.13558 D31 -0.92674 -0.00020 0.00000 0.00479 0.00486 -0.92187 D32 1.15972 -0.00004 0.00000 0.00466 0.00473 1.16445 D33 -3.01927 0.00000 0.00000 0.00555 0.00562 -3.01365 D34 1.08632 -0.00021 0.00000 0.00409 0.00399 1.09031 D35 -3.11041 -0.00004 0.00000 0.00396 0.00386 -3.10655 D36 -1.00621 -0.00000 0.00000 0.00485 0.00474 -1.00147 Item Value Threshold Converged? Maximum Force 0.002586 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.075537 0.001800 NO RMS Displacement 0.024441 0.001200 NO Predicted change in Energy=-2.818450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433138 -1.184050 -0.110632 2 6 0 0.185503 -0.163198 0.851832 3 6 0 1.689949 -0.435763 1.024086 4 6 0 2.427918 0.518959 1.965188 5 1 0 3.500768 0.312129 1.964634 6 1 0 2.293830 1.561035 1.659327 7 1 0 2.079509 0.428479 2.995690 8 1 0 -1.489805 -0.971155 -0.291965 9 1 0 0.078122 -1.184372 -1.077116 10 1 0 -0.364902 -2.195938 0.301211 11 1 0 2.161123 -0.402209 0.035835 12 1 0 1.818566 -1.464644 1.383929 13 6 0 -0.572587 -0.166081 2.185217 14 1 0 -1.641544 -0.004627 2.024167 15 1 0 -0.457259 -1.127912 2.696132 16 1 0 -0.221557 0.615181 2.861705 17 1 0 0.076937 0.834547 0.406316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533360 0.000000 3 C 2.520916 1.538610 0.000000 4 C 3.923634 2.594865 1.530283 0.000000 5 H 4.692643 3.529199 2.173256 1.092606 0.000000 6 H 4.254950 2.840787 2.180690 1.094282 1.763428 7 H 4.308466 2.921210 2.187668 1.091562 1.759713 8 H 1.093046 2.183512 3.482739 4.760644 5.625378 9 H 1.093378 2.185216 2.751990 4.204579 4.817288 10 H 1.094618 2.176731 2.800567 4.235484 4.899059 11 H 2.713469 2.150826 1.095340 2.154561 2.454627 12 H 2.717097 2.154944 1.097554 2.154960 2.514746 13 C 2.515279 1.533826 2.557346 3.085566 4.107257 14 H 2.721884 2.176606 3.504981 4.103430 5.152403 15 H 2.807430 2.178362 2.808080 3.401574 4.274902 16 H 3.480917 2.193435 2.852224 2.798699 3.840870 17 H 2.145261 1.098074 2.144094 2.838448 3.797880 6 7 8 9 10 6 H 0.000000 7 H 1.764789 0.000000 8 H 4.953324 5.050510 0.000000 9 H 4.464834 4.816075 1.766442 0.000000 10 H 4.798768 4.485858 1.765604 1.766159 0.000000 11 H 2.551013 3.075295 3.709504 2.487837 3.109451 12 H 3.075135 2.499956 3.741319 3.027282 2.544523 13 C 3.387599 2.836191 2.761497 3.478958 2.777216 14 H 4.251067 3.870100 2.514293 3.737245 3.065980 15 H 3.984205 2.991201 3.165352 3.811459 2.623901 16 H 2.944066 2.312513 3.751073 4.340795 3.805136 17 H 2.648100 3.298491 2.490550 2.505316 3.064329 11 12 13 14 15 11 H 0.000000 12 H 1.750277 0.000000 13 C 3.485507 2.836536 0.000000 14 H 4.309502 3.809714 1.093012 0.000000 15 H 3.802597 2.648517 1.095197 1.765174 0.000000 16 H 3.833769 3.266741 1.091433 1.761248 1.766732 17 H 2.451663 3.045534 2.141874 2.504962 3.062658 16 17 16 H 0.000000 17 H 2.483174 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3350558 3.3569635 2.5552448 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2260390377 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.14D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000070 -0.003695 0.001787 Rot= 0.999999 0.000761 0.000402 0.000813 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833358282 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248760 0.000767521 -0.000875528 2 6 -0.000418257 -0.000675859 0.000893553 3 6 -0.000163507 -0.001074620 0.001091273 4 6 0.000221376 0.000802397 -0.001070562 5 1 0.000025701 -0.000008319 -0.000016338 6 1 0.000003299 0.000004464 0.000017973 7 1 -0.000046462 -0.000013857 0.000061952 8 1 0.000002630 0.000035940 0.000012089 9 1 0.000037391 0.000002338 -0.000000639 10 1 0.000016323 0.000034419 0.000001920 11 1 0.000082920 0.000064047 0.000004473 12 1 -0.000002440 0.000090880 -0.000063925 13 6 0.000012977 -0.000017205 -0.000010184 14 1 -0.000035120 0.000000545 0.000003344 15 1 -0.000001101 0.000017780 -0.000002751 16 1 0.000023702 0.000023578 0.000012769 17 1 -0.000008193 -0.000054049 -0.000059420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091273 RMS 0.000373226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107562 RMS 0.000215531 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 46 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-04 DEPred=-2.82D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.0735D+00 4.6244D-01 Trust test= 1.00D+00 RLast= 1.54D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00267 0.00322 0.01517 0.03750 Eigenvalues --- 0.04105 0.04382 0.04519 0.04671 0.04830 Eigenvalues --- 0.05295 0.05349 0.05399 0.05529 0.08008 Eigenvalues --- 0.10547 0.12074 0.12351 0.12504 0.13020 Eigenvalues --- 0.13956 0.14992 0.15472 0.15644 0.16301 Eigenvalues --- 0.17720 0.18649 0.22188 0.27430 0.28320 Eigenvalues --- 0.29188 0.30608 0.32997 0.33461 0.34033 Eigenvalues --- 0.34320 0.34353 0.34606 0.34752 0.34784 Eigenvalues --- 0.35013 0.35127 0.35290 0.354601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.03161630D-07 EMin= 2.37822501D-03 Quartic linear search produced a step of 0.02634. Iteration 1 RMS(Cart)= 0.00134551 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89763 -0.00014 0.00001 -0.00046 -0.00045 2.89718 R2 2.06556 0.00000 -0.00000 0.00002 0.00002 2.06557 R3 2.06619 0.00002 0.00000 0.00005 0.00006 2.06624 R4 2.06853 -0.00003 -0.00000 -0.00008 -0.00008 2.06845 R5 2.90755 0.00015 0.00000 0.00063 0.00063 2.90819 R6 2.89851 0.00000 0.00001 -0.00017 -0.00015 2.89836 R7 2.07506 -0.00002 -0.00000 -0.00005 -0.00006 2.07500 R8 2.89181 -0.00003 -0.00000 -0.00000 -0.00001 2.89181 R9 2.06989 0.00003 -0.00001 0.00011 0.00010 2.06999 R10 2.07408 -0.00011 0.00002 -0.00040 -0.00039 2.07369 R11 2.06473 0.00003 -0.00000 0.00008 0.00008 2.06480 R12 2.06789 -0.00000 0.00000 -0.00004 -0.00003 2.06786 R13 2.06275 0.00007 -0.00002 0.00025 0.00023 2.06299 R14 2.06549 0.00003 -0.00000 0.00010 0.00010 2.06559 R15 2.06962 -0.00002 0.00000 -0.00005 -0.00005 2.06957 R16 2.06251 0.00003 -0.00001 0.00010 0.00009 2.06260 A1 1.94388 -0.00004 0.00001 -0.00024 -0.00023 1.94365 A2 1.94591 -0.00002 0.00003 -0.00032 -0.00030 1.94562 A3 1.93278 -0.00002 -0.00003 0.00015 0.00012 1.93290 A4 1.88120 0.00003 -0.00001 0.00020 0.00018 1.88139 A5 1.87835 0.00004 0.00001 0.00025 0.00026 1.87861 A6 1.87880 0.00001 -0.00000 -0.00001 -0.00001 1.87879 A7 1.92498 -0.00015 -0.00029 0.00037 0.00008 1.92506 A8 1.92303 0.00052 0.00073 -0.00004 0.00070 1.92373 A9 1.88638 -0.00040 -0.00054 -0.00034 -0.00088 1.88551 A10 1.96667 -0.00002 0.00001 0.00021 0.00021 1.96688 A11 1.87870 0.00001 0.00006 -0.00045 -0.00040 1.87830 A12 1.88131 0.00001 -0.00001 0.00022 0.00021 1.88152 A13 2.01514 -0.00011 0.00011 -0.00076 -0.00065 2.01449 A14 1.89038 0.00010 0.00002 0.00021 0.00023 1.89061 A15 1.89373 0.00002 -0.00010 0.00055 0.00045 1.89419 A16 1.90531 -0.00047 -0.00064 -0.00020 -0.00084 1.90447 A17 1.90362 0.00048 0.00062 -0.00001 0.00062 1.90423 A18 1.84846 -0.00001 -0.00002 0.00028 0.00027 1.84873 A19 1.93383 -0.00002 -0.00003 0.00003 0.00000 1.93383 A20 1.94243 0.00003 0.00004 0.00002 0.00006 1.94249 A21 1.95514 -0.00003 -0.00002 -0.00012 -0.00014 1.95500 A22 1.87596 -0.00000 -0.00001 0.00006 0.00005 1.87601 A23 1.87360 0.00003 0.00001 0.00010 0.00011 1.87371 A24 1.87937 -0.00000 0.00000 -0.00008 -0.00007 1.87930 A25 1.93371 0.00002 -0.00003 0.00014 0.00011 1.93382 A26 1.93387 0.00001 0.00002 0.00010 0.00012 1.93398 A27 1.95898 -0.00002 0.00002 -0.00024 -0.00022 1.95876 A28 1.87701 -0.00001 -0.00001 -0.00002 -0.00002 1.87699 A29 1.87563 0.00001 0.00000 0.00006 0.00006 1.87569 A30 1.88140 0.00000 0.00000 -0.00004 -0.00004 1.88136 D1 -3.08311 0.00019 0.00050 0.00242 0.00292 -3.08019 D2 1.01796 -0.00005 0.00018 0.00192 0.00210 1.02006 D3 -1.03360 -0.00012 0.00008 0.00188 0.00197 -1.03164 D4 -0.98103 0.00019 0.00051 0.00229 0.00279 -0.97823 D5 3.12004 -0.00005 0.00018 0.00179 0.00197 3.12202 D6 1.06848 -0.00012 0.00009 0.00175 0.00184 1.07032 D7 1.11048 0.00018 0.00050 0.00217 0.00267 1.11314 D8 -1.07164 -0.00006 0.00018 0.00167 0.00185 -1.06979 D9 -3.12320 -0.00013 0.00008 0.00163 0.00171 -3.12149 D10 -3.14159 -0.00111 0.00000 0.00000 -0.00000 -3.14159 D11 0.99969 -0.00050 0.00075 0.00062 0.00137 1.00106 D12 -0.99929 -0.00054 0.00081 -0.00011 0.00070 -0.99858 D13 -0.98458 -0.00055 0.00074 0.00038 0.00112 -0.98346 D14 -3.12648 0.00006 0.00149 0.00099 0.00249 -3.12400 D15 1.15772 0.00001 0.00156 0.00027 0.00182 1.15954 D16 1.08734 -0.00055 0.00078 0.00047 0.00125 1.08859 D17 -1.05456 0.00006 0.00153 0.00109 0.00262 -1.05195 D18 -3.05354 0.00002 0.00159 0.00036 0.00195 -3.05159 D19 -0.94890 0.00012 0.00046 0.00062 0.00108 -0.94782 D20 1.13308 0.00013 0.00044 0.00076 0.00120 1.13428 D21 -3.04577 0.00012 0.00047 0.00061 0.00108 -3.04469 D22 -3.10699 -0.00006 0.00029 0.00002 0.00031 -3.10668 D23 -1.02501 -0.00005 0.00027 0.00016 0.00042 -1.02459 D24 1.07933 -0.00006 0.00030 0.00001 0.00030 1.07963 D25 1.10580 -0.00006 0.00022 0.00032 0.00053 1.10634 D26 -3.09541 -0.00006 0.00020 0.00045 0.00065 -3.09476 D27 -0.99107 -0.00007 0.00023 0.00030 0.00053 -0.99054 D28 -3.05583 0.00021 0.00053 0.00057 0.00110 -3.05472 D29 -0.96951 0.00022 0.00053 0.00068 0.00121 -0.96830 D30 1.13558 0.00021 0.00055 0.00051 0.00106 1.13664 D31 -0.92187 -0.00010 0.00013 0.00016 0.00029 -0.92158 D32 1.16445 -0.00010 0.00012 0.00027 0.00040 1.16484 D33 -3.01365 -0.00010 0.00015 0.00010 0.00025 -3.01340 D34 1.09031 -0.00011 0.00011 0.00039 0.00049 1.09080 D35 -3.10655 -0.00011 0.00010 0.00049 0.00059 -3.10596 D36 -1.00147 -0.00011 0.00012 0.00032 0.00045 -1.00102 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004579 0.001800 NO RMS Displacement 0.001345 0.001200 NO Predicted change in Energy=-5.405216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433323 -1.184171 -0.110567 2 6 0 0.185387 -0.163827 0.852012 3 6 0 1.690255 -0.436253 1.023800 4 6 0 2.427443 0.518689 1.965286 5 1 0 3.500614 0.313313 1.963969 6 1 0 2.291722 1.560845 1.660480 7 1 0 2.079561 0.426793 2.995969 8 1 0 -1.489319 -0.969407 -0.293642 9 1 0 0.079653 -1.185760 -1.076172 10 1 0 -0.367325 -2.195908 0.301895 11 1 0 2.161648 -0.400844 0.035661 12 1 0 1.819656 -1.465245 1.382415 13 6 0 -0.572334 -0.165802 2.185513 14 1 0 -1.641447 -0.004808 2.024697 15 1 0 -0.456566 -1.127057 2.697360 16 1 0 -0.221199 0.616245 2.861115 17 1 0 0.077006 0.833578 0.405764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533121 0.000000 3 C 2.521062 1.538946 0.000000 4 C 3.923375 2.594614 1.530279 0.000000 5 H 4.692762 3.529142 2.173285 1.092647 0.000000 6 H 4.254125 2.839852 2.180716 1.094265 1.763480 7 H 4.308173 2.921178 2.187660 1.091685 1.759913 8 H 1.093055 2.183145 3.482757 4.760064 5.625088 9 H 1.093408 2.184816 2.750579 4.203300 4.815876 10 H 1.094574 2.176573 2.801994 4.236346 4.900983 11 H 2.714564 2.151329 1.095393 2.153982 2.453818 12 H 2.717336 2.155424 1.097349 2.155257 2.515371 13 C 2.515627 1.533744 2.557739 3.084751 4.107011 14 H 2.722096 2.176649 3.505450 4.102858 5.152251 15 H 2.808604 2.178354 2.808354 3.400282 4.274553 16 H 3.481003 2.193244 2.852566 2.797736 3.840381 17 H 2.144374 1.098044 2.144064 2.838277 3.797338 6 7 8 9 10 6 H 0.000000 7 H 1.764828 0.000000 8 H 4.951468 5.050527 0.000000 9 H 4.463894 4.814800 1.766589 0.000000 10 H 4.798904 4.485961 1.765741 1.766141 0.000000 11 H 2.550526 3.074923 3.709618 2.487362 3.112690 12 H 3.075286 2.500183 3.742238 3.024959 2.546425 13 C 3.385230 2.835587 2.762762 3.479079 2.776937 14 H 4.248970 3.869826 2.515608 3.737943 3.064694 15 H 3.981585 2.989240 3.168206 3.811892 2.624626 16 H 2.940843 2.312482 3.751655 4.340503 3.805150 17 H 2.647300 3.299222 2.488633 2.504769 3.063658 11 12 13 14 15 11 H 0.000000 12 H 1.750330 0.000000 13 C 3.485939 2.838157 0.000000 14 H 4.310063 3.811121 1.093062 0.000000 15 H 3.803561 2.650404 1.095171 1.765180 0.000000 16 H 3.833487 3.268676 1.091482 1.761366 1.766724 17 H 2.450818 3.045532 2.141941 2.505377 3.062711 16 17 16 H 0.000000 17 H 2.482923 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3335313 3.3576793 2.5553523 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2266254823 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.14D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000080 -0.000310 0.000089 Rot= 1.000000 0.000017 -0.000011 0.000017 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.833358825 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223137 0.000699724 -0.000888059 2 6 -0.000207296 -0.000621376 0.000800153 3 6 -0.000265835 -0.000805060 0.001007757 4 6 0.000234190 0.000721272 -0.000924355 5 1 0.000001514 0.000000565 -0.000002239 6 1 0.000000607 0.000003003 0.000000282 7 1 0.000000086 0.000001219 0.000001521 8 1 0.000001421 -0.000001438 0.000003706 9 1 0.000002287 -0.000000407 0.000004193 10 1 0.000002293 -0.000002186 0.000001262 11 1 0.000000414 0.000003297 0.000000465 12 1 0.000006739 0.000002371 -0.000001589 13 6 0.000002631 -0.000000876 -0.000001427 14 1 -0.000003179 -0.000000364 0.000000256 15 1 -0.000000575 -0.000000883 -0.000000445 16 1 -0.000001413 -0.000001640 -0.000001530 17 1 0.000002979 0.000002780 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007757 RMS 0.000330224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035182 RMS 0.000198496 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 46 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.43D-07 DEPred=-5.41D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.24D-03 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00239 0.00268 0.00323 0.01487 0.03755 Eigenvalues --- 0.04127 0.04384 0.04517 0.04662 0.04829 Eigenvalues --- 0.05292 0.05348 0.05399 0.05529 0.07977 Eigenvalues --- 0.10628 0.12072 0.12346 0.12504 0.12993 Eigenvalues --- 0.13952 0.14990 0.15495 0.15640 0.16360 Eigenvalues --- 0.17738 0.18714 0.22216 0.27257 0.28260 Eigenvalues --- 0.29183 0.30586 0.32981 0.33448 0.34042 Eigenvalues --- 0.34320 0.34353 0.34603 0.34748 0.34767 Eigenvalues --- 0.35003 0.35183 0.35287 0.354451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.86219556D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98924 0.01076 Iteration 1 RMS(Cart)= 0.00006789 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89718 -0.00000 0.00000 -0.00001 -0.00000 2.89718 R2 2.06557 -0.00000 -0.00000 -0.00001 -0.00001 2.06557 R3 2.06624 -0.00000 -0.00000 -0.00001 -0.00001 2.06623 R4 2.06845 0.00000 0.00000 0.00001 0.00001 2.06845 R5 2.90819 0.00000 -0.00001 0.00001 -0.00000 2.90818 R6 2.89836 -0.00000 0.00000 -0.00001 -0.00001 2.89834 R7 2.07500 0.00000 0.00000 0.00000 0.00000 2.07501 R8 2.89181 -0.00000 0.00000 -0.00000 -0.00000 2.89180 R9 2.06999 -0.00000 -0.00000 0.00000 0.00000 2.06999 R10 2.07369 -0.00000 0.00000 -0.00001 -0.00001 2.07368 R11 2.06480 0.00000 -0.00000 0.00001 0.00001 2.06481 R12 2.06786 0.00000 0.00000 0.00001 0.00001 2.06787 R13 2.06299 0.00000 -0.00000 0.00001 0.00001 2.06299 R14 2.06559 0.00000 -0.00000 0.00001 0.00001 2.06560 R15 2.06957 0.00000 0.00000 -0.00000 -0.00000 2.06957 R16 2.06260 -0.00000 -0.00000 -0.00000 -0.00001 2.06260 A1 1.94365 -0.00000 0.00000 0.00001 0.00001 1.94367 A2 1.94562 -0.00000 0.00000 -0.00002 -0.00002 1.94560 A3 1.93290 -0.00000 -0.00000 -0.00003 -0.00003 1.93287 A4 1.88139 0.00000 -0.00000 0.00005 0.00004 1.88143 A5 1.87861 0.00000 -0.00000 0.00001 0.00000 1.87861 A6 1.87879 0.00000 0.00000 -0.00001 -0.00001 1.87878 A7 1.92506 -0.00014 -0.00000 -0.00005 -0.00005 1.92501 A8 1.92373 0.00046 -0.00001 -0.00001 -0.00002 1.92371 A9 1.88551 -0.00035 0.00001 0.00002 0.00003 1.88554 A10 1.96688 -0.00001 -0.00000 0.00005 0.00005 1.96693 A11 1.87830 -0.00000 0.00000 -0.00003 -0.00002 1.87828 A12 1.88152 0.00001 -0.00000 0.00002 0.00001 1.88154 A13 2.01449 0.00000 0.00001 -0.00000 0.00001 2.01450 A14 1.89061 0.00001 -0.00000 -0.00002 -0.00003 1.89059 A15 1.89419 -0.00001 -0.00000 0.00008 0.00008 1.89427 A16 1.90447 -0.00042 0.00001 -0.00006 -0.00005 1.90442 A17 1.90423 0.00041 -0.00001 0.00000 -0.00000 1.90423 A18 1.84873 -0.00000 -0.00000 -0.00000 -0.00001 1.84872 A19 1.93383 -0.00000 -0.00000 -0.00001 -0.00001 1.93382 A20 1.94249 0.00000 -0.00000 0.00001 0.00001 1.94250 A21 1.95500 0.00000 0.00000 0.00002 0.00002 1.95501 A22 1.87601 -0.00000 -0.00000 -0.00001 -0.00001 1.87599 A23 1.87371 0.00000 -0.00000 0.00001 0.00001 1.87371 A24 1.87930 -0.00000 0.00000 -0.00001 -0.00001 1.87928 A25 1.93382 -0.00000 -0.00000 -0.00001 -0.00001 1.93381 A26 1.93398 0.00000 -0.00000 0.00000 0.00000 1.93399 A27 1.95876 0.00000 0.00000 0.00001 0.00001 1.95877 A28 1.87699 -0.00000 0.00000 -0.00001 -0.00001 1.87698 A29 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A30 1.88136 0.00000 0.00000 0.00001 0.00001 1.88137 D1 -3.08019 0.00017 -0.00003 -0.00005 -0.00008 -3.08027 D2 1.02006 -0.00005 -0.00002 -0.00007 -0.00009 1.01996 D3 -1.03164 -0.00011 -0.00002 -0.00010 -0.00012 -1.03175 D4 -0.97823 0.00017 -0.00003 0.00000 -0.00003 -0.97826 D5 3.12202 -0.00005 -0.00002 -0.00002 -0.00004 3.12198 D6 1.07032 -0.00011 -0.00002 -0.00004 -0.00006 1.07026 D7 1.11314 0.00017 -0.00003 -0.00005 -0.00008 1.11307 D8 -1.06979 -0.00005 -0.00002 -0.00007 -0.00009 -1.06988 D9 -3.12149 -0.00011 -0.00002 -0.00009 -0.00011 -3.12160 D10 -3.14159 -0.00104 0.00000 0.00000 -0.00000 -3.14159 D11 1.00106 -0.00050 -0.00001 0.00009 0.00008 1.00114 D12 -0.99858 -0.00050 -0.00001 0.00007 0.00006 -0.99853 D13 -0.98346 -0.00054 -0.00001 -0.00002 -0.00003 -0.98349 D14 -3.12400 -0.00000 -0.00003 0.00008 0.00005 -3.12395 D15 1.15954 -0.00000 -0.00002 0.00005 0.00003 1.15957 D16 1.08859 -0.00054 -0.00001 0.00002 0.00000 1.08859 D17 -1.05195 -0.00000 -0.00003 0.00011 0.00008 -1.05187 D18 -3.05159 -0.00000 -0.00002 0.00008 0.00006 -3.05153 D19 -0.94782 0.00011 -0.00001 -0.00005 -0.00006 -0.94787 D20 1.13428 0.00011 -0.00001 -0.00006 -0.00007 1.13421 D21 -3.04469 0.00011 -0.00001 -0.00004 -0.00005 -3.04474 D22 -3.10668 -0.00005 -0.00000 -0.00001 -0.00001 -3.10669 D23 -1.02459 -0.00006 -0.00000 -0.00002 -0.00003 -1.02461 D24 1.07963 -0.00005 -0.00000 -0.00000 -0.00001 1.07963 D25 1.10634 -0.00005 -0.00001 -0.00002 -0.00002 1.10631 D26 -3.09476 -0.00005 -0.00001 -0.00003 -0.00004 -3.09479 D27 -0.99054 -0.00005 -0.00001 -0.00001 -0.00002 -0.99055 D28 -3.05472 0.00021 -0.00001 0.00009 0.00008 -3.05465 D29 -0.96830 0.00021 -0.00001 0.00007 0.00006 -0.96824 D30 1.13664 0.00021 -0.00001 0.00008 0.00006 1.13670 D31 -0.92158 -0.00010 -0.00000 0.00001 0.00001 -0.92157 D32 1.16484 -0.00010 -0.00000 -0.00001 -0.00001 1.16483 D33 -3.01340 -0.00010 -0.00000 -0.00000 -0.00000 -3.01341 D34 1.09080 -0.00011 -0.00001 -0.00002 -0.00003 1.09077 D35 -3.10596 -0.00011 -0.00001 -0.00004 -0.00005 -3.10601 D36 -1.00102 -0.00011 -0.00000 -0.00004 -0.00004 -1.00106 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-6.132808D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5389 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5337 -DE/DX = 0.0 ! ! R7 R(2,17) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0973 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0943 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0917 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0952 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.363 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4755 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.747 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7955 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6364 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6467 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2977 -DE/DX = -0.0001 ! ! A8 A(1,2,13) 110.2217 -DE/DX = 0.0005 ! ! A9 A(1,2,17) 108.0315 -DE/DX = -0.0003 ! ! A10 A(3,2,13) 112.6942 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.6187 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.8033 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.4217 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3242 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.529 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.1181 -DE/DX = -0.0004 ! ! A17 A(4,3,12) 109.1044 -DE/DX = 0.0004 ! ! A18 A(11,3,12) 105.9244 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8004 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2964 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0131 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4873 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3555 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6757 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.7998 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8091 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.229 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5435 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4691 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7938 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.482 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) 58.4449 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -59.1084 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -56.0486 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 178.8783 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 61.325 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 63.7784 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -61.2947 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -178.848 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -179.9999 -DE/DX = -0.001 ! ! D11 D(1,2,3,11) 57.3566 -DE/DX = -0.0005 ! ! D12 D(1,2,3,12) -57.2146 -DE/DX = -0.0005 ! ! D13 D(13,2,3,4) -56.3483 -DE/DX = -0.0005 ! ! D14 D(13,2,3,11) -178.9918 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 66.4369 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 62.3715 -DE/DX = -0.0005 ! ! D17 D(17,2,3,11) -60.272 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -174.8433 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.306 -DE/DX = 0.0001 ! ! D20 D(1,2,13,15) 64.9893 -DE/DX = 0.0001 ! ! D21 D(1,2,13,16) -174.4479 -DE/DX = 0.0001 ! ! D22 D(3,2,13,14) -177.9997 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -58.7044 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 61.8584 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 63.3884 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -177.3164 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -56.7536 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -175.0228 -DE/DX = 0.0002 ! ! D29 D(2,3,4,6) -55.4795 -DE/DX = 0.0002 ! ! D30 D(2,3,4,7) 65.1247 -DE/DX = 0.0002 ! ! D31 D(11,3,4,5) -52.8027 -DE/DX = -0.0001 ! ! D32 D(11,3,4,6) 66.7406 -DE/DX = -0.0001 ! ! D33 D(11,3,4,7) -172.6552 -DE/DX = -0.0001 ! ! D34 D(12,3,4,5) 62.4982 -DE/DX = -0.0001 ! ! D35 D(12,3,4,6) -177.9585 -DE/DX = -0.0001 ! ! D36 D(12,3,4,7) -57.3543 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00930224 RMS(Int)= 0.00630217 Iteration 2 RMS(Cart)= 0.00006815 RMS(Int)= 0.00630205 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630205 Iteration 1 RMS(Cart)= 0.00620694 RMS(Int)= 0.00421120 Iteration 2 RMS(Cart)= 0.00414370 RMS(Int)= 0.00465462 Iteration 3 RMS(Cart)= 0.00276705 RMS(Int)= 0.00535493 Iteration 4 RMS(Cart)= 0.00184810 RMS(Int)= 0.00594271 Iteration 5 RMS(Cart)= 0.00123450 RMS(Int)= 0.00637389 Iteration 6 RMS(Cart)= 0.00082469 RMS(Int)= 0.00667569 Iteration 7 RMS(Cart)= 0.00055096 RMS(Int)= 0.00688261 Iteration 8 RMS(Cart)= 0.00036809 RMS(Int)= 0.00702301 Iteration 9 RMS(Cart)= 0.00024593 RMS(Int)= 0.00711771 Iteration 10 RMS(Cart)= 0.00016431 RMS(Int)= 0.00718137 Iteration 11 RMS(Cart)= 0.00010978 RMS(Int)= 0.00722407 Iteration 12 RMS(Cart)= 0.00007335 RMS(Int)= 0.00725267 Iteration 13 RMS(Cart)= 0.00004901 RMS(Int)= 0.00727181 Iteration 14 RMS(Cart)= 0.00003275 RMS(Int)= 0.00728462 Iteration 15 RMS(Cart)= 0.00002188 RMS(Int)= 0.00729318 Iteration 16 RMS(Cart)= 0.00001462 RMS(Int)= 0.00729890 Iteration 17 RMS(Cart)= 0.00000977 RMS(Int)= 0.00730273 Iteration 18 RMS(Cart)= 0.00000653 RMS(Int)= 0.00730528 Iteration 19 RMS(Cart)= 0.00000436 RMS(Int)= 0.00730699 Iteration 20 RMS(Cart)= 0.00000291 RMS(Int)= 0.00730813 Iteration 21 RMS(Cart)= 0.00000195 RMS(Int)= 0.00730889 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00730940 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00730974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442972 -1.193801 -0.093634 2 6 0 0.193360 -0.149982 0.831663 3 6 0 1.699724 -0.415898 1.000521 4 6 0 2.423711 0.509098 1.981443 5 1 0 3.496897 0.303877 1.988206 6 1 0 2.291713 1.560351 1.707654 7 1 0 2.061950 0.384918 3.003993 8 1 0 -1.502741 -0.984578 -0.260676 9 1 0 0.050676 -1.218084 -1.069002 10 1 0 -0.367269 -2.195290 0.341629 11 1 0 2.168504 -0.375362 0.011333 12 1 0 1.835463 -1.445065 1.356274 13 6 0 -0.563944 -0.158580 2.165369 14 1 0 -1.634335 -0.005860 2.004924 15 1 0 -0.440536 -1.119176 2.676672 16 1 0 -0.218751 0.625834 2.841288 17 1 0 0.079983 0.847980 0.387899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533184 0.000000 3 C 2.528529 1.538947 0.000000 4 C 3.927300 2.594387 1.530354 0.000000 5 H 4.701028 3.529438 2.173345 1.092653 0.000000 6 H 4.278844 2.845292 2.180837 1.094311 1.763492 7 H 4.285123 2.914920 2.187787 1.091742 1.759961 8 H 1.093063 2.183235 3.488524 4.761847 5.631515 9 H 1.093444 2.184886 2.765101 4.233162 4.851734 10 H 1.094607 2.176631 2.805857 4.218089 4.887620 11 H 2.738735 2.150565 1.095395 2.174565 2.476695 12 H 2.712312 2.156144 1.097346 2.134390 2.493692 13 C 2.487853 1.533739 2.558765 3.066872 4.090927 14 H 2.689702 2.176644 3.506124 4.090656 5.140599 15 H 2.771312 2.178352 2.807988 3.367273 4.242929 16 H 3.460508 2.193244 2.855552 2.781288 3.825891 17 H 2.161996 1.098048 2.143888 2.854345 3.812130 6 7 8 9 10 6 H 0.000000 7 H 1.764916 0.000000 8 H 4.974824 5.024002 0.000000 9 H 4.522363 4.817065 1.766640 0.000000 10 H 4.800110 4.432466 1.765755 1.766207 0.000000 11 H 2.576756 3.089561 3.731377 2.522400 3.138690 12 H 3.060091 2.472874 3.737670 3.019759 2.538577 13 C 3.364373 2.809626 2.729342 3.458534 2.740966 14 H 4.237363 3.848814 2.471467 3.709146 3.027475 15 H 3.947664 2.938005 3.126405 3.779040 2.572123 16 H 2.908759 2.299154 3.723471 4.331626 3.772147 17 H 2.672261 3.314599 2.506777 2.528248 3.076307 11 12 13 14 15 11 H 0.000000 12 H 1.750441 0.000000 13 C 3.486135 2.840217 0.000000 14 H 4.309585 3.812027 1.093070 0.000000 15 H 3.803207 2.651382 1.095173 1.765183 0.000000 16 H 3.835365 3.273176 1.091480 1.761369 1.766733 17 H 2.449549 3.045901 2.141776 2.506531 3.062536 16 17 16 H 0.000000 17 H 2.481474 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4310195 3.3517730 2.5623420 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3964540229 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.10D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004419 0.003659 -0.008109 Rot= 1.000000 0.000464 0.000281 0.000311 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.832803380 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002200479 0.002181069 -0.004292831 2 6 -0.002428846 -0.003040996 0.004116028 3 6 -0.001387350 -0.003936496 0.003829677 4 6 0.000922445 0.002988194 -0.003401109 5 1 0.000006166 0.000035255 -0.000100764 6 1 0.000264719 0.000326857 0.000341495 7 1 -0.000169034 -0.000310495 -0.000461235 8 1 0.000199473 0.000138837 -0.000058270 9 1 -0.000165225 -0.000429984 -0.000440339 10 1 0.000228809 0.000431417 0.000195333 11 1 0.001210447 0.001424906 0.000979411 12 1 -0.001012927 -0.001083623 -0.001618665 13 6 0.000988558 0.002162904 0.001917902 14 1 0.000138819 0.000029388 -0.000073397 15 1 0.000079583 0.000060745 -0.000084654 16 1 -0.000304307 0.000013274 0.000413671 17 1 -0.000771809 -0.000991252 -0.001262254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004292831 RMS 0.001639141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004491339 RMS 0.001070403 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 47 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00268 0.00323 0.01484 0.03749 Eigenvalues --- 0.04135 0.04352 0.04529 0.04663 0.04821 Eigenvalues --- 0.05293 0.05353 0.05395 0.05531 0.07978 Eigenvalues --- 0.10654 0.12071 0.12343 0.12516 0.13005 Eigenvalues --- 0.13918 0.14988 0.15502 0.15637 0.16363 Eigenvalues --- 0.17757 0.18685 0.22204 0.27254 0.28263 Eigenvalues --- 0.29190 0.30581 0.32981 0.33446 0.34041 Eigenvalues --- 0.34319 0.34353 0.34604 0.34748 0.34767 Eigenvalues --- 0.35003 0.35180 0.35288 0.354441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.50006057D-04 EMin= 2.38949043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02382386 RMS(Int)= 0.00031464 Iteration 2 RMS(Cart)= 0.00033155 RMS(Int)= 0.00006721 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006721 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89730 0.00017 0.00000 0.00008 0.00008 2.89738 R2 2.06559 -0.00016 0.00000 -0.00015 -0.00015 2.06544 R3 2.06631 0.00033 0.00000 0.00004 0.00004 2.06635 R4 2.06851 -0.00030 0.00000 -0.00015 -0.00015 2.06835 R5 2.90819 -0.00011 0.00000 0.00102 0.00102 2.90920 R6 2.89835 0.00143 0.00000 0.00035 0.00035 2.89869 R7 2.07501 -0.00031 0.00000 -0.00015 -0.00015 2.07486 R8 2.89195 0.00000 0.00000 -0.00019 -0.00019 2.89176 R9 2.07000 -0.00031 0.00000 -0.00018 -0.00018 2.06982 R10 2.07368 0.00037 0.00000 0.00016 0.00016 2.07385 R11 2.06481 -0.00000 0.00000 0.00009 0.00009 2.06490 R12 2.06795 0.00020 0.00000 0.00020 0.00020 2.06815 R13 2.06309 -0.00034 0.00000 -0.00034 -0.00034 2.06275 R14 2.06560 -0.00012 0.00000 0.00010 0.00010 2.06570 R15 2.06958 -0.00008 0.00000 0.00007 0.00007 2.06965 R16 2.06260 0.00017 0.00000 -0.00023 -0.00023 2.06237 A1 1.94369 -0.00016 0.00000 0.00049 0.00049 1.94418 A2 1.94560 0.00092 0.00000 0.00069 0.00069 1.94628 A3 1.93287 -0.00074 0.00000 -0.00156 -0.00156 1.93131 A4 1.88141 -0.00030 0.00000 0.00014 0.00014 1.88155 A5 1.87858 0.00036 0.00000 0.00060 0.00060 1.87918 A6 1.87881 -0.00009 0.00000 -0.00034 -0.00034 1.87847 A7 1.93353 -0.00222 0.00000 -0.01110 -0.01128 1.92225 A8 1.89236 0.00449 0.00000 0.02752 0.02759 1.91996 A9 1.90922 -0.00191 0.00000 -0.02015 -0.02022 1.88901 A10 1.96809 -0.00105 0.00000 0.00094 0.00096 1.96906 A11 1.87806 0.00127 0.00000 0.00197 0.00179 1.87985 A12 1.88131 -0.00067 0.00000 -0.00025 -0.00011 1.88120 A13 2.01413 0.00035 0.00000 0.00414 0.00401 2.01815 A14 1.88958 0.00113 0.00000 0.00112 0.00103 1.89061 A15 1.89516 -0.00129 0.00000 -0.00236 -0.00256 1.89260 A16 1.93264 -0.00277 0.00000 -0.02518 -0.02512 1.90753 A17 1.87607 0.00258 0.00000 0.02334 0.02334 1.89942 A18 1.84890 -0.00002 0.00000 -0.00099 -0.00083 1.84807 A19 1.93382 -0.00007 0.00000 -0.00121 -0.00121 1.93261 A20 1.94252 0.00088 0.00000 0.00210 0.00210 1.94462 A21 1.95502 -0.00081 0.00000 -0.00072 -0.00072 1.95431 A22 1.87596 -0.00029 0.00000 -0.00063 -0.00063 1.87533 A23 1.87370 0.00031 0.00000 0.00050 0.00050 1.87420 A24 1.87930 -0.00001 0.00000 -0.00007 -0.00007 1.87924 A25 1.93381 -0.00025 0.00000 -0.00134 -0.00134 1.93247 A26 1.93399 -0.00023 0.00000 0.00073 0.00073 1.93471 A27 1.95877 0.00076 0.00000 0.00068 0.00068 1.95945 A28 1.87698 0.00014 0.00000 -0.00038 -0.00038 1.87660 A29 1.87569 -0.00023 0.00000 0.00008 0.00008 1.87576 A30 1.88137 -0.00021 0.00000 0.00022 0.00022 1.88158 D1 -3.09147 0.00036 0.00000 0.01760 0.01751 -3.07396 D2 1.02333 0.00007 0.00000 0.00488 0.00483 1.02817 D3 -1.02396 -0.00061 0.00000 0.00076 0.00090 -1.02306 D4 -0.98946 0.00050 0.00000 0.01859 0.01850 -0.97096 D5 3.12534 0.00021 0.00000 0.00587 0.00582 3.13116 D6 1.07805 -0.00047 0.00000 0.00175 0.00188 1.07993 D7 1.10190 0.00050 0.00000 0.01757 0.01748 1.11938 D8 -1.06649 0.00021 0.00000 0.00485 0.00480 -1.06168 D9 -3.11378 -0.00047 0.00000 0.00073 0.00086 -3.11291 D10 -3.07178 -0.00425 0.00000 0.00000 0.00001 -3.07178 D11 1.03482 -0.00175 0.00000 0.02946 0.02948 1.06429 D12 -0.96499 -0.00165 0.00000 0.03125 0.03123 -0.93376 D13 -0.94726 -0.00080 0.00000 0.02820 0.02816 -0.91910 D14 -3.12384 0.00171 0.00000 0.05765 0.05763 -3.06621 D15 1.15953 0.00180 0.00000 0.05945 0.05939 1.21892 D16 1.12508 -0.00142 0.00000 0.02973 0.02977 1.15485 D17 -1.05150 0.00108 0.00000 0.05918 0.05924 -0.99226 D18 -3.05131 0.00118 0.00000 0.06098 0.06099 -2.99032 D19 -0.95523 0.00003 0.00000 0.01419 0.01421 -0.94102 D20 1.12685 -0.00010 0.00000 0.01332 0.01333 1.14018 D21 -3.05210 -0.00001 0.00000 0.01457 0.01458 -3.03752 D22 -3.10287 0.00035 0.00000 0.00796 0.00790 -3.09497 D23 -1.02079 0.00021 0.00000 0.00709 0.00702 -1.01377 D24 1.08345 0.00031 0.00000 0.00834 0.00827 1.09172 D25 1.10987 -0.00016 0.00000 0.00513 0.00518 1.11505 D26 -3.09124 -0.00030 0.00000 0.00425 0.00431 -3.08693 D27 -0.98700 -0.00021 0.00000 0.00550 0.00556 -0.98144 D28 -3.06851 0.00023 0.00000 0.01784 0.01787 -3.05064 D29 -0.98213 0.00039 0.00000 0.01763 0.01765 -0.96448 D30 1.12286 0.00043 0.00000 0.01851 0.01854 1.14140 D31 -0.91448 -0.00025 0.00000 0.00192 0.00200 -0.91248 D32 1.17190 -0.00009 0.00000 0.00171 0.00179 1.17368 D33 -3.00630 -0.00005 0.00000 0.00260 0.00268 -3.00362 D34 1.09755 -0.00027 0.00000 0.00071 0.00061 1.09815 D35 -3.09926 -0.00010 0.00000 0.00050 0.00039 -3.09887 D36 -0.99428 -0.00007 0.00000 0.00139 0.00128 -0.99300 Item Value Threshold Converged? Maximum Force 0.002589 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.077539 0.001800 NO RMS Displacement 0.023814 0.001200 NO Predicted change in Energy=-2.812969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435283 -1.201836 -0.097734 2 6 0 0.184160 -0.156458 0.837286 3 6 0 1.692430 -0.418456 1.000049 4 6 0 2.420762 0.497388 1.986172 5 1 0 3.496171 0.304343 1.971389 6 1 0 2.273268 1.552436 1.735427 7 1 0 2.076900 0.349268 3.011513 8 1 0 -1.492583 -0.995137 -0.282131 9 1 0 0.074175 -1.226750 -1.064946 10 1 0 -0.363864 -2.202303 0.340389 11 1 0 2.164266 -0.337608 0.014900 12 1 0 1.831702 -1.460385 1.315242 13 6 0 -0.564687 -0.140362 2.175899 14 1 0 -1.637014 0.000889 2.017541 15 1 0 -0.432042 -1.088277 2.708208 16 1 0 -0.221880 0.661616 2.831934 17 1 0 0.064951 0.832012 0.374418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533228 0.000000 3 C 2.519122 1.539485 0.000000 4 C 3.922629 2.598045 1.530254 0.000000 5 H 4.691074 3.530997 2.172423 1.092698 0.000000 6 H 4.275833 2.844530 2.182331 1.094420 1.763208 7 H 4.287704 2.926685 2.187054 1.091561 1.760172 8 H 1.092982 2.183563 3.481502 4.763098 5.626248 9 H 1.093466 2.185431 2.745231 4.217635 4.824276 10 H 1.094526 2.175481 2.801001 4.213202 4.882960 11 H 2.741757 2.151733 1.095301 2.156137 2.452330 12 H 2.683760 2.154776 1.097433 2.151747 2.513016 13 C 2.512545 1.533922 2.560183 3.058696 4.090251 14 H 2.713870 2.175876 3.506613 4.088158 5.142353 15 H 2.808240 2.179069 2.807107 3.342777 4.232393 16 H 3.478641 2.193794 2.861283 2.779540 3.833025 17 H 2.147021 1.097967 2.145641 2.873947 3.821259 6 7 8 9 10 6 H 0.000000 7 H 1.764815 0.000000 8 H 4.974164 5.039516 0.000000 9 H 4.516855 4.807521 1.766684 0.000000 10 H 4.795692 4.427498 1.766009 1.765941 0.000000 11 H 2.558196 3.075569 3.727347 2.514979 3.158238 12 H 3.073862 2.492449 3.717382 2.967959 2.514217 13 C 3.333702 2.813533 2.762887 3.477278 2.767856 14 H 4.216301 3.860376 2.510263 3.733228 3.047590 15 H 3.903636 2.907459 3.174200 3.809478 2.617683 16 H 2.867343 2.326843 3.749255 4.340420 3.798682 17 H 2.692215 3.351903 2.489064 2.512042 3.064655 11 12 13 14 15 11 H 0.000000 12 H 1.749891 0.000000 13 C 3.486547 2.868078 0.000000 14 H 4.309858 3.828907 1.093121 0.000000 15 H 3.815525 2.683907 1.095212 1.765009 0.000000 16 H 3.824634 3.319705 1.091359 1.761362 1.766805 17 H 2.429895 3.043295 2.141796 2.507450 3.062856 16 17 16 H 0.000000 17 H 2.480059 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3493188 3.3694070 2.5595438 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3124402882 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.09D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000208 -0.003874 0.001880 Rot= 0.999999 0.000783 0.000378 0.000823 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.833082445 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349642 0.001049269 -0.001383963 2 6 -0.000357664 -0.000988843 0.001314658 3 6 -0.000256101 -0.001311504 0.001507937 4 6 0.000384174 0.001268138 -0.001367669 5 1 -0.000018661 0.000000126 0.000019975 6 1 -0.000004584 -0.000039968 -0.000004638 7 1 -0.000019721 -0.000009576 -0.000006602 8 1 -0.000017897 0.000020102 -0.000041109 9 1 -0.000011997 0.000005763 -0.000040352 10 1 -0.000025139 0.000031205 -0.000006171 11 1 0.000028384 0.000007983 0.000011209 12 1 -0.000049911 -0.000002028 -0.000030878 13 6 -0.000017854 0.000010150 0.000014073 14 1 0.000028235 -0.000000564 0.000009399 15 1 0.000004410 0.000019280 0.000003092 16 1 0.000036157 0.000021364 0.000034086 17 1 -0.000051475 -0.000080896 -0.000033046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507937 RMS 0.000518042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635925 RMS 0.000315748 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 47 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-04 DEPred=-2.81D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.0735D+00 4.5494D-01 Trust test= 9.92D-01 RLast= 1.52D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00268 0.00323 0.01509 0.03756 Eigenvalues --- 0.04125 0.04376 0.04518 0.04662 0.04829 Eigenvalues --- 0.05300 0.05354 0.05399 0.05534 0.07985 Eigenvalues --- 0.10524 0.12072 0.12348 0.12524 0.13027 Eigenvalues --- 0.13952 0.15008 0.15475 0.15635 0.16304 Eigenvalues --- 0.17800 0.18633 0.22198 0.27247 0.28271 Eigenvalues --- 0.29183 0.30579 0.32978 0.33448 0.34041 Eigenvalues --- 0.34320 0.34353 0.34603 0.34749 0.34768 Eigenvalues --- 0.35003 0.35167 0.35288 0.354451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03362257D-06 EMin= 2.39720765D-03 Quartic linear search produced a step of 0.01647. Iteration 1 RMS(Cart)= 0.00144387 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89738 0.00002 0.00000 -0.00003 -0.00003 2.89735 R2 2.06544 0.00003 -0.00000 0.00009 0.00009 2.06552 R3 2.06635 0.00003 0.00000 0.00009 0.00010 2.06645 R4 2.06835 -0.00003 -0.00000 -0.00009 -0.00009 2.06826 R5 2.90920 0.00009 0.00002 0.00041 0.00043 2.90963 R6 2.89869 0.00003 0.00001 0.00003 0.00004 2.89873 R7 2.07486 -0.00005 -0.00000 -0.00011 -0.00011 2.07475 R8 2.89176 0.00002 -0.00000 0.00006 0.00006 2.89182 R9 2.06982 0.00000 -0.00000 0.00001 0.00000 2.06982 R10 2.07385 -0.00001 0.00000 -0.00008 -0.00007 2.07377 R11 2.06490 -0.00002 0.00000 -0.00006 -0.00006 2.06484 R12 2.06815 -0.00004 0.00000 -0.00012 -0.00011 2.06804 R13 2.06275 0.00000 -0.00001 -0.00000 -0.00001 2.06274 R14 2.06570 -0.00003 0.00000 -0.00009 -0.00008 2.06562 R15 2.06965 -0.00001 0.00000 -0.00003 -0.00003 2.06962 R16 2.06237 0.00005 -0.00000 0.00010 0.00010 2.06247 A1 1.94418 0.00000 0.00001 -0.00023 -0.00023 1.94395 A2 1.94628 0.00002 0.00001 -0.00005 -0.00004 1.94625 A3 1.93131 0.00001 -0.00003 0.00046 0.00043 1.93174 A4 1.88155 -0.00003 0.00000 -0.00041 -0.00040 1.88115 A5 1.87918 -0.00000 0.00001 0.00004 0.00005 1.87922 A6 1.87847 0.00000 -0.00001 0.00019 0.00019 1.87865 A7 1.92225 -0.00011 -0.00019 0.00100 0.00081 1.92306 A8 1.91996 0.00080 0.00045 0.00023 0.00068 1.92064 A9 1.88901 -0.00064 -0.00033 -0.00078 -0.00111 1.88789 A10 1.96906 -0.00016 0.00002 -0.00041 -0.00040 1.96866 A11 1.87985 0.00003 0.00003 -0.00004 -0.00001 1.87983 A12 1.88120 0.00003 -0.00000 -0.00005 -0.00005 1.88115 A13 2.01815 -0.00008 0.00007 -0.00050 -0.00043 2.01772 A14 1.89061 0.00009 0.00002 0.00036 0.00037 1.89098 A15 1.89260 -0.00005 -0.00004 -0.00038 -0.00042 1.89217 A16 1.90753 -0.00064 -0.00041 0.00029 -0.00012 1.90740 A17 1.89942 0.00071 0.00038 0.00015 0.00054 1.89995 A18 1.84807 -0.00001 -0.00001 0.00012 0.00011 1.84818 A19 1.93261 0.00003 -0.00002 0.00024 0.00022 1.93283 A20 1.94462 -0.00002 0.00003 -0.00025 -0.00021 1.94440 A21 1.95431 -0.00003 -0.00001 -0.00015 -0.00016 1.95414 A22 1.87533 0.00001 -0.00001 0.00015 0.00014 1.87547 A23 1.87420 0.00000 0.00001 -0.00006 -0.00005 1.87415 A24 1.87924 0.00002 -0.00000 0.00008 0.00008 1.87932 A25 1.93247 0.00001 -0.00002 0.00023 0.00021 1.93268 A26 1.93471 0.00001 0.00001 0.00004 0.00005 1.93476 A27 1.95945 -0.00001 0.00001 -0.00017 -0.00016 1.95929 A28 1.87660 -0.00000 -0.00001 0.00003 0.00002 1.87662 A29 1.87576 0.00001 0.00000 0.00007 0.00007 1.87583 A30 1.88158 -0.00001 0.00000 -0.00019 -0.00019 1.88140 D1 -3.07396 0.00024 0.00029 0.00315 0.00344 -3.07052 D2 1.02817 -0.00004 0.00008 0.00282 0.00290 1.03106 D3 -1.02306 -0.00015 0.00001 0.00321 0.00322 -1.01984 D4 -0.97096 0.00022 0.00030 0.00244 0.00274 -0.96822 D5 3.13116 -0.00006 0.00010 0.00210 0.00220 3.13336 D6 1.07993 -0.00018 0.00003 0.00249 0.00253 1.08246 D7 1.11938 0.00024 0.00029 0.00295 0.00324 1.12262 D8 -1.06168 -0.00004 0.00008 0.00262 0.00270 -1.05899 D9 -3.11291 -0.00016 0.00001 0.00301 0.00303 -3.10989 D10 -3.07178 -0.00164 0.00000 0.00000 -0.00000 -3.07178 D11 1.06429 -0.00080 0.00049 -0.00031 0.00017 1.06447 D12 -0.93376 -0.00080 0.00051 -0.00044 0.00007 -0.93369 D13 -0.91910 -0.00079 0.00046 0.00074 0.00121 -0.91790 D14 -3.06621 0.00004 0.00095 0.00043 0.00138 -3.06484 D15 1.21892 0.00004 0.00098 0.00030 0.00128 1.22019 D16 1.15485 -0.00083 0.00049 0.00041 0.00090 1.15575 D17 -0.99226 0.00001 0.00098 0.00009 0.00107 -0.99119 D18 -2.99032 0.00001 0.00100 -0.00004 0.00097 -2.98935 D19 -0.94102 0.00021 0.00023 -0.00005 0.00019 -0.94083 D20 1.14018 0.00022 0.00022 0.00016 0.00038 1.14056 D21 -3.03752 0.00020 0.00024 -0.00018 0.00007 -3.03745 D22 -3.09497 -0.00013 0.00013 -0.00122 -0.00109 -3.09606 D23 -1.01377 -0.00012 0.00012 -0.00101 -0.00089 -1.01466 D24 1.09172 -0.00014 0.00014 -0.00134 -0.00121 1.09051 D25 1.11505 -0.00009 0.00009 -0.00089 -0.00080 1.11425 D26 -3.08693 -0.00008 0.00007 -0.00067 -0.00060 -3.08754 D27 -0.98144 -0.00010 0.00009 -0.00101 -0.00092 -0.98237 D28 -3.05064 0.00029 0.00029 -0.00200 -0.00171 -3.05234 D29 -0.96448 0.00030 0.00029 -0.00181 -0.00152 -0.96600 D30 1.14140 0.00029 0.00031 -0.00199 -0.00168 1.13972 D31 -0.91248 -0.00017 0.00003 -0.00166 -0.00162 -0.91410 D32 1.17368 -0.00016 0.00003 -0.00147 -0.00144 1.17225 D33 -3.00362 -0.00017 0.00004 -0.00164 -0.00160 -3.00522 D34 1.09815 -0.00015 0.00001 -0.00127 -0.00126 1.09689 D35 -3.09887 -0.00013 0.00001 -0.00108 -0.00108 -3.09995 D36 -0.99300 -0.00015 0.00002 -0.00126 -0.00124 -0.99423 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006405 0.001800 NO RMS Displacement 0.001444 0.001200 NO Predicted change in Energy=-5.928838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435762 -1.202064 -0.098044 2 6 0 0.184219 -0.157260 0.837238 3 6 0 1.692892 -0.418415 0.999751 4 6 0 2.420190 0.497779 1.986361 5 1 0 3.495591 0.304745 1.973118 6 1 0 2.272874 1.552623 1.734912 7 1 0 2.074984 0.350022 3.011297 8 1 0 -1.492330 -0.993086 -0.284331 9 1 0 0.074947 -1.228291 -1.064619 10 1 0 -0.367253 -2.202497 0.340502 11 1 0 2.164966 -0.336730 0.014783 12 1 0 1.832393 -1.460445 1.314371 13 6 0 -0.563713 -0.140676 2.176378 14 1 0 -1.636081 0.000981 2.018967 15 1 0 -0.430962 -1.088469 2.708844 16 1 0 -0.219908 0.661264 2.832025 17 1 0 0.064382 0.830898 0.374001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533214 0.000000 3 C 2.520006 1.539710 0.000000 4 C 3.923096 2.597909 1.530285 0.000000 5 H 4.692092 3.531127 2.172585 1.092669 0.000000 6 H 4.276066 2.844644 2.182161 1.094360 1.763229 7 H 4.287286 2.925553 2.186963 1.091555 1.760111 8 H 1.093028 2.183423 3.482062 4.763039 5.626704 9 H 1.093516 2.185430 2.745045 4.217578 4.824816 10 H 1.094478 2.175743 2.803882 4.215470 4.886027 11 H 2.743232 2.152208 1.095303 2.156076 2.452983 12 H 2.684438 2.154629 1.097394 2.152143 2.513180 13 C 2.513148 1.533941 2.560050 3.057353 4.088724 14 H 2.714741 2.176009 3.506673 4.086711 5.140859 15 H 2.809190 2.179107 2.807263 3.341741 4.230857 16 H 3.479065 2.193736 2.860374 2.777048 3.830113 17 H 2.146138 1.097910 2.145785 2.874110 3.821938 6 7 8 9 10 6 H 0.000000 7 H 1.764814 0.000000 8 H 4.973403 5.038932 0.000000 9 H 4.516828 4.806695 1.766502 0.000000 10 H 4.797455 4.428659 1.766037 1.766064 0.000000 11 H 2.557370 3.075520 3.727746 2.515586 3.162169 12 H 3.073996 2.493231 3.718610 2.966834 2.517440 13 C 3.332923 2.810800 2.764782 3.477766 2.767696 14 H 4.215235 3.857272 2.512771 3.734599 3.046717 15 H 3.903157 2.905253 3.177216 3.809792 2.618045 16 H 2.865683 2.322830 3.750681 4.340644 3.798752 17 H 2.692657 3.350984 2.486699 2.511972 3.064134 11 12 13 14 15 11 H 0.000000 12 H 1.749934 0.000000 13 C 3.486634 2.868130 0.000000 14 H 4.310309 3.829169 1.093077 0.000000 15 H 3.816008 2.684343 1.095196 1.764977 0.000000 16 H 3.823672 3.319166 1.091413 1.761414 1.766714 17 H 2.429989 3.043093 2.141733 2.507239 3.062813 16 17 16 H 0.000000 17 H 2.480217 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3495600 3.3693161 2.5593995 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3085569512 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.09D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000139 -0.000239 0.000125 Rot= 1.000000 -0.000023 -0.000039 -0.000055 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.833083021 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342417 0.001036877 -0.001377352 2 6 -0.000284638 -0.000881187 0.001265186 3 6 -0.000384672 -0.001313202 0.001471736 4 6 0.000363056 0.001183093 -0.001351994 5 1 -0.000002709 -0.000001838 -0.000002416 6 1 -0.000003589 -0.000005172 -0.000001924 7 1 0.000001342 -0.000001011 -0.000004517 8 1 -0.000005085 -0.000000730 -0.000003236 9 1 -0.000003612 0.000002229 -0.000001756 10 1 -0.000003792 0.000001501 0.000000373 11 1 -0.000003582 -0.000005218 0.000002813 12 1 0.000002567 -0.000011230 0.000001313 13 6 -0.000007407 0.000000543 0.000003197 14 1 0.000001926 -0.000001175 -0.000004805 15 1 0.000003360 0.000000274 0.000000377 16 1 -0.000001770 0.000000965 -0.000002244 17 1 -0.000013811 -0.000004719 0.000005250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471736 RMS 0.000503833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587535 RMS 0.000304416 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 47 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.76D-07 DEPred=-5.93D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 1.07D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00239 0.00264 0.00330 0.01516 0.03716 Eigenvalues --- 0.04158 0.04372 0.04506 0.04654 0.04830 Eigenvalues --- 0.05296 0.05345 0.05407 0.05537 0.07947 Eigenvalues --- 0.10439 0.12071 0.12351 0.12602 0.13004 Eigenvalues --- 0.13971 0.15019 0.15524 0.15663 0.16346 Eigenvalues --- 0.17960 0.18735 0.22553 0.27314 0.28271 Eigenvalues --- 0.29154 0.30497 0.32954 0.33448 0.34019 Eigenvalues --- 0.34314 0.34354 0.34594 0.34730 0.34763 Eigenvalues --- 0.35002 0.35163 0.35297 0.354551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.68974579D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99569 0.00431 Iteration 1 RMS(Cart)= 0.00019222 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 0.00000 0.00000 0.00001 0.00001 2.89736 R2 2.06552 0.00001 -0.00000 0.00002 0.00002 2.06554 R3 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 R4 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R5 2.90963 0.00001 -0.00000 0.00002 0.00002 2.90965 R6 2.89873 -0.00000 -0.00000 0.00001 0.00001 2.89873 R7 2.07475 -0.00000 0.00000 -0.00001 -0.00001 2.07474 R8 2.89182 -0.00000 -0.00000 -0.00002 -0.00002 2.89180 R9 2.06982 -0.00000 -0.00000 -0.00001 -0.00001 2.06981 R10 2.07377 0.00001 0.00000 0.00004 0.00004 2.07381 R11 2.06484 -0.00000 0.00000 -0.00001 -0.00001 2.06483 R12 2.06804 -0.00000 0.00000 -0.00001 -0.00001 2.06803 R13 2.06274 -0.00000 0.00000 -0.00001 -0.00001 2.06273 R14 2.06562 -0.00000 0.00000 -0.00001 -0.00000 2.06561 R15 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 R16 2.06247 -0.00000 -0.00000 0.00000 0.00000 2.06247 A1 1.94395 0.00000 0.00000 -0.00000 -0.00000 1.94395 A2 1.94625 0.00000 0.00000 0.00001 0.00001 1.94626 A3 1.93174 0.00000 -0.00000 0.00003 0.00002 1.93176 A4 1.88115 -0.00000 0.00000 -0.00004 -0.00004 1.88111 A5 1.87922 -0.00000 -0.00000 -0.00003 -0.00003 1.87920 A6 1.87865 0.00000 -0.00000 0.00003 0.00003 1.87869 A7 1.92306 -0.00021 -0.00000 -0.00004 -0.00004 1.92301 A8 1.92064 0.00072 -0.00000 0.00001 0.00001 1.92065 A9 1.88789 -0.00054 0.00000 -0.00005 -0.00005 1.88785 A10 1.96866 -0.00002 0.00000 0.00003 0.00003 1.96869 A11 1.87983 0.00001 0.00000 0.00013 0.00013 1.87996 A12 1.88115 0.00000 0.00000 -0.00008 -0.00008 1.88107 A13 2.01772 0.00003 0.00000 0.00011 0.00011 2.01782 A14 1.89098 0.00001 -0.00000 -0.00003 -0.00003 1.89095 A15 1.89217 -0.00003 0.00000 -0.00004 -0.00004 1.89213 A16 1.90740 -0.00064 0.00000 0.00002 0.00002 1.90742 A17 1.89995 0.00063 -0.00000 -0.00001 -0.00001 1.89994 A18 1.84818 0.00000 -0.00000 -0.00005 -0.00006 1.84813 A19 1.93283 -0.00000 -0.00000 -0.00003 -0.00003 1.93280 A20 1.94440 -0.00001 0.00000 -0.00003 -0.00003 1.94437 A21 1.95414 0.00000 0.00000 -0.00001 -0.00001 1.95413 A22 1.87547 0.00000 -0.00000 0.00004 0.00004 1.87551 A23 1.87415 0.00000 0.00000 0.00002 0.00002 1.87417 A24 1.87932 0.00000 -0.00000 0.00002 0.00002 1.87934 A25 1.93268 -0.00001 -0.00000 -0.00005 -0.00005 1.93263 A26 1.93476 -0.00000 -0.00000 0.00001 0.00001 1.93478 A27 1.95929 0.00000 0.00000 -0.00003 -0.00002 1.95926 A28 1.87662 0.00000 -0.00000 0.00003 0.00003 1.87665 A29 1.87583 0.00000 -0.00000 0.00002 0.00002 1.87585 A30 1.88140 0.00000 0.00000 0.00001 0.00001 1.88141 D1 -3.07052 0.00025 -0.00001 0.00011 0.00009 -3.07043 D2 1.03106 -0.00008 -0.00001 0.00009 0.00008 1.03114 D3 -1.01984 -0.00017 -0.00001 0.00021 0.00020 -1.01964 D4 -0.96822 0.00025 -0.00001 0.00006 0.00005 -0.96817 D5 3.13336 -0.00008 -0.00001 0.00005 0.00004 3.13340 D6 1.08246 -0.00017 -0.00001 0.00016 0.00015 1.08261 D7 1.12262 0.00025 -0.00001 0.00013 0.00011 1.12273 D8 -1.05899 -0.00008 -0.00001 0.00011 0.00010 -1.05888 D9 -3.10989 -0.00017 -0.00001 0.00023 0.00022 -3.10967 D10 -3.07178 -0.00159 0.00000 0.00000 -0.00000 -3.07178 D11 1.06447 -0.00077 -0.00000 -0.00007 -0.00007 1.06439 D12 -0.93369 -0.00076 -0.00000 0.00003 0.00003 -0.93366 D13 -0.91790 -0.00083 -0.00001 0.00000 -0.00000 -0.91790 D14 -3.06484 -0.00001 -0.00001 -0.00007 -0.00007 -3.06491 D15 1.22019 0.00000 -0.00001 0.00003 0.00003 1.22022 D16 1.15575 -0.00083 -0.00000 0.00001 0.00000 1.15575 D17 -0.99119 -0.00001 -0.00000 -0.00006 -0.00007 -0.99126 D18 -2.98935 -0.00000 -0.00000 0.00004 0.00003 -2.98932 D19 -0.94083 0.00017 -0.00000 0.00040 0.00040 -0.94044 D20 1.14056 0.00017 -0.00000 0.00041 0.00041 1.14098 D21 -3.03745 0.00017 -0.00000 0.00042 0.00042 -3.03703 D22 -3.09606 -0.00008 0.00000 0.00042 0.00043 -3.09563 D23 -1.01466 -0.00008 0.00000 0.00044 0.00044 -1.01422 D24 1.09051 -0.00008 0.00001 0.00044 0.00045 1.09096 D25 1.11425 -0.00008 0.00000 0.00030 0.00030 1.11455 D26 -3.08754 -0.00008 0.00000 0.00031 0.00032 -3.08722 D27 -0.98237 -0.00008 0.00000 0.00032 0.00032 -0.98204 D28 -3.05234 0.00032 0.00001 0.00010 0.00011 -3.05224 D29 -0.96600 0.00032 0.00001 0.00010 0.00011 -0.96589 D30 1.13972 0.00032 0.00001 0.00010 0.00011 1.13982 D31 -0.91410 -0.00016 0.00001 0.00015 0.00015 -0.91394 D32 1.17225 -0.00016 0.00001 0.00015 0.00016 1.17241 D33 -3.00522 -0.00016 0.00001 0.00015 0.00015 -3.00507 D34 1.09689 -0.00016 0.00001 0.00009 0.00009 1.09698 D35 -3.09995 -0.00016 0.00000 0.00009 0.00010 -3.09985 D36 -0.99423 -0.00016 0.00001 0.00009 0.00009 -0.99414 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000763 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.430204D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5339 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0916 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0952 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3803 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5117 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.6804 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7818 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6716 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.639 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.183 -DE/DX = -0.0002 ! ! A8 A(1,2,13) 110.0445 -DE/DX = 0.0007 ! ! A9 A(1,2,17) 108.1683 -DE/DX = -0.0005 ! ! A10 A(3,2,13) 112.7959 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.7065 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.7818 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.6066 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3455 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.4136 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2862 -DE/DX = -0.0006 ! ! A17 A(4,3,12) 108.8594 -DE/DX = 0.0006 ! ! A18 A(11,3,12) 105.8931 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7429 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.406 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9641 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4568 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3808 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6769 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.7342 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8537 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.2589 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5226 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4773 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.796 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.9278 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) 59.0755 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -58.4326 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -55.4751 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 179.5282 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 62.0201 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.3213 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -60.6754 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -178.1835 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -175.9999 -DE/DX = -0.0016 ! ! D11 D(1,2,3,11) 60.9895 -DE/DX = -0.0008 ! ! D12 D(1,2,3,12) -53.4965 -DE/DX = -0.0008 ! ! D13 D(13,2,3,4) -52.5916 -DE/DX = -0.0008 ! ! D14 D(13,2,3,11) -175.6021 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 69.9119 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 66.2194 -DE/DX = -0.0008 ! ! D17 D(17,2,3,11) -56.7912 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -171.2772 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -53.9059 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 65.3496 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -174.0331 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) -177.3911 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -58.1356 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 62.4817 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 63.8418 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -176.9027 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -56.2854 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -174.8865 -DE/DX = 0.0003 ! ! D29 D(2,3,4,6) -55.3477 -DE/DX = 0.0003 ! ! D30 D(2,3,4,7) 65.301 -DE/DX = 0.0003 ! ! D31 D(11,3,4,5) -52.374 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 67.1648 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -172.1865 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 62.8471 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) -177.6141 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -56.9654 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00926436 RMS(Int)= 0.00630218 Iteration 2 RMS(Cart)= 0.00006780 RMS(Int)= 0.00630207 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630207 Iteration 1 RMS(Cart)= 0.00618251 RMS(Int)= 0.00421113 Iteration 2 RMS(Cart)= 0.00412776 RMS(Int)= 0.00465456 Iteration 3 RMS(Cart)= 0.00275658 RMS(Int)= 0.00535485 Iteration 4 RMS(Cart)= 0.00184119 RMS(Int)= 0.00594262 Iteration 5 RMS(Cart)= 0.00122992 RMS(Int)= 0.00637378 Iteration 6 RMS(Cart)= 0.00082166 RMS(Int)= 0.00667558 Iteration 7 RMS(Cart)= 0.00054894 RMS(Int)= 0.00688250 Iteration 8 RMS(Cart)= 0.00036675 RMS(Int)= 0.00702289 Iteration 9 RMS(Cart)= 0.00024504 RMS(Int)= 0.00711759 Iteration 10 RMS(Cart)= 0.00016372 RMS(Int)= 0.00718124 Iteration 11 RMS(Cart)= 0.00010939 RMS(Int)= 0.00722394 Iteration 12 RMS(Cart)= 0.00007309 RMS(Int)= 0.00725255 Iteration 13 RMS(Cart)= 0.00004883 RMS(Int)= 0.00727169 Iteration 14 RMS(Cart)= 0.00003263 RMS(Int)= 0.00728449 Iteration 15 RMS(Cart)= 0.00002180 RMS(Int)= 0.00729306 Iteration 16 RMS(Cart)= 0.00001457 RMS(Int)= 0.00729878 Iteration 17 RMS(Cart)= 0.00000973 RMS(Int)= 0.00730260 Iteration 18 RMS(Cart)= 0.00000650 RMS(Int)= 0.00730516 Iteration 19 RMS(Cart)= 0.00000435 RMS(Int)= 0.00730687 Iteration 20 RMS(Cart)= 0.00000290 RMS(Int)= 0.00730801 Iteration 21 RMS(Cart)= 0.00000194 RMS(Int)= 0.00730877 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00730928 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00730962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444380 -1.211098 -0.080501 2 6 0 0.191909 -0.143183 0.817078 3 6 0 1.702098 -0.397144 0.976982 4 6 0 2.416275 0.487283 2.001538 5 1 0 3.491786 0.294489 1.996259 6 1 0 2.272084 1.549612 1.781610 7 1 0 2.057688 0.307271 3.016728 8 1 0 -1.504735 -1.007979 -0.251224 9 1 0 0.047496 -1.260046 -1.055962 10 1 0 -0.365744 -2.200577 0.380683 11 1 0 2.171442 -0.310174 -0.008833 12 1 0 1.848136 -1.439179 1.288684 13 6 0 -0.555918 -0.133651 2.156351 14 1 0 -1.629493 -0.001229 1.999127 15 1 0 -0.414861 -1.080474 2.688411 16 1 0 -0.218968 0.670987 2.812254 17 1 0 0.066618 0.845474 0.356370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533282 0.000000 3 C 2.527481 1.539720 0.000000 4 C 3.924632 2.597737 1.530351 0.000000 5 H 4.698204 3.531460 2.172617 1.092666 0.000000 6 H 4.297459 2.850088 2.182239 1.094396 1.763258 7 H 4.261293 2.919332 2.187055 1.091604 1.760158 8 H 1.093049 2.183515 3.487891 4.762884 5.631413 9 H 1.093554 2.185525 2.759560 4.244123 4.857547 10 H 1.094506 2.175841 2.807831 4.194209 4.869905 11 H 2.767548 2.151410 1.095297 2.176573 2.475746 12 H 2.679985 2.155250 1.097416 2.131243 2.491556 13 C 2.485325 1.533945 2.561050 3.040306 4.073431 14 H 2.682001 2.175982 3.507283 4.075156 5.129810 15 H 2.772149 2.179121 2.806679 3.308321 4.198986 16 H 3.458481 2.193723 2.863499 2.763243 3.818022 17 H 2.163669 1.097904 2.145706 2.890635 3.837263 6 7 8 9 10 6 H 0.000000 7 H 1.764906 0.000000 8 H 4.993800 5.010015 0.000000 9 H 4.571081 4.804598 1.766511 0.000000 10 H 4.794231 4.371620 1.766040 1.766158 0.000000 11 H 2.583528 3.090015 3.749661 2.551447 3.187892 12 H 3.058689 2.465793 3.714699 2.961716 2.511067 13 C 3.312310 2.786682 2.731505 3.457142 2.731547 14 H 4.204132 3.837446 2.468438 3.705467 3.008913 15 H 3.867726 2.854317 3.136006 3.777082 2.565667 16 H 2.835409 2.314576 3.722502 4.331626 3.765629 17 H 2.718676 3.366234 2.504717 2.535402 3.076679 11 12 13 14 15 11 H 0.000000 12 H 1.750065 0.000000 13 C 3.486785 2.869969 0.000000 14 H 4.309809 3.829665 1.093078 0.000000 15 H 3.815422 2.684969 1.095198 1.764997 0.000000 16 H 3.825606 3.323700 1.091415 1.761429 1.766728 17 H 2.428822 3.043461 2.141535 2.508456 3.062599 16 17 16 H 0.000000 17 H 2.478583 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4397343 3.3647087 2.5676670 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4832310323 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.09D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004389 0.003824 -0.008024 Rot= 1.000000 0.000469 0.000286 0.000328 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.832412543 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002222997 0.002440400 -0.004867788 2 6 -0.002487111 -0.003243966 0.004647364 3 6 -0.001460156 -0.004643941 0.004142009 4 6 0.001049116 0.003592477 -0.003689996 5 1 0.000009741 0.000035180 -0.000092679 6 1 0.000270527 0.000299667 0.000356283 7 1 -0.000173461 -0.000283541 -0.000472475 8 1 0.000187819 0.000133043 -0.000066559 9 1 -0.000171019 -0.000438059 -0.000427179 10 1 0.000230646 0.000440599 0.000180144 11 1 0.001204816 0.001377200 0.001057517 12 1 -0.000983988 -0.001019140 -0.001681750 13 6 0.000967194 0.002217963 0.001878586 14 1 0.000140818 0.000033366 -0.000073294 15 1 0.000068169 0.000068143 -0.000086962 16 1 -0.000284634 0.000023612 0.000424018 17 1 -0.000791474 -0.001033004 -0.001227238 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867788 RMS 0.001798371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004792585 RMS 0.001152139 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 48 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00264 0.00330 0.01512 0.03711 Eigenvalues --- 0.04168 0.04347 0.04508 0.04654 0.04822 Eigenvalues --- 0.05298 0.05350 0.05403 0.05538 0.07946 Eigenvalues --- 0.10469 0.12071 0.12352 0.12608 0.13019 Eigenvalues --- 0.13939 0.15017 0.15530 0.15659 0.16347 Eigenvalues --- 0.17984 0.18697 0.22543 0.27310 0.28273 Eigenvalues --- 0.29161 0.30493 0.32955 0.33446 0.34018 Eigenvalues --- 0.34314 0.34354 0.34595 0.34730 0.34763 Eigenvalues --- 0.35002 0.35159 0.35297 0.354531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.55297785D-04 EMin= 2.38547269D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02339758 RMS(Int)= 0.00030120 Iteration 2 RMS(Cart)= 0.00032047 RMS(Int)= 0.00006705 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006705 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89748 0.00021 0.00000 0.00018 0.00018 2.89766 R2 2.06556 -0.00015 0.00000 0.00014 0.00014 2.06570 R3 2.06652 0.00032 0.00000 0.00017 0.00017 2.06669 R4 2.06832 -0.00031 0.00000 -0.00030 -0.00030 2.06801 R5 2.90965 -0.00002 0.00000 0.00206 0.00206 2.91171 R6 2.89874 0.00145 0.00000 0.00061 0.00061 2.89934 R7 2.07474 -0.00032 0.00000 -0.00045 -0.00045 2.07429 R8 2.89195 0.00004 0.00000 -0.00023 -0.00023 2.89171 R9 2.06981 -0.00033 0.00000 -0.00034 -0.00034 2.06947 R10 2.07382 0.00036 0.00000 0.00045 0.00045 2.07426 R11 2.06484 0.00000 0.00000 -0.00007 -0.00007 2.06477 R12 2.06811 0.00018 0.00000 -0.00009 -0.00009 2.06802 R13 2.06283 -0.00034 0.00000 -0.00047 -0.00047 2.06236 R14 2.06562 -0.00012 0.00000 -0.00009 -0.00009 2.06553 R15 2.06963 -0.00009 0.00000 -0.00000 -0.00000 2.06962 R16 2.06248 0.00018 0.00000 -0.00006 -0.00006 2.06242 A1 1.94398 -0.00015 0.00000 0.00025 0.00025 1.94422 A2 1.94625 0.00092 0.00000 0.00087 0.00087 1.94712 A3 1.93176 -0.00074 0.00000 -0.00085 -0.00085 1.93091 A4 1.88109 -0.00030 0.00000 -0.00087 -0.00087 1.88022 A5 1.87917 0.00036 0.00000 0.00041 0.00041 1.87957 A6 1.87872 -0.00009 0.00000 0.00018 0.00018 1.87890 A7 1.93151 -0.00224 0.00000 -0.01021 -0.01040 1.92111 A8 1.88927 0.00474 0.00000 0.02811 0.02819 1.91746 A9 1.91153 -0.00211 0.00000 -0.02168 -0.02173 1.88981 A10 1.96982 -0.00109 0.00000 0.00054 0.00054 1.97036 A11 1.87972 0.00128 0.00000 0.00345 0.00327 1.88299 A12 1.88088 -0.00068 0.00000 -0.00134 -0.00118 1.87970 A13 2.01743 0.00040 0.00000 0.00494 0.00483 2.02226 A14 1.88991 0.00115 0.00000 0.00177 0.00170 1.89160 A15 1.89298 -0.00131 0.00000 -0.00378 -0.00398 1.88900 A16 1.93554 -0.00300 0.00000 -0.02464 -0.02458 1.91096 A17 1.87182 0.00278 0.00000 0.02326 0.02327 1.89509 A18 1.84836 -0.00003 0.00000 -0.00154 -0.00139 1.84697 A19 1.93279 -0.00007 0.00000 -0.00129 -0.00129 1.93150 A20 1.94439 0.00089 0.00000 0.00173 0.00173 1.94612 A21 1.95414 -0.00081 0.00000 -0.00114 -0.00114 1.95300 A22 1.87548 -0.00029 0.00000 -0.00012 -0.00012 1.87536 A23 1.87416 0.00031 0.00000 0.00063 0.00062 1.87479 A24 1.87935 -0.00001 0.00000 0.00023 0.00023 1.87958 A25 1.93263 -0.00025 0.00000 -0.00154 -0.00154 1.93110 A26 1.93477 -0.00021 0.00000 0.00096 0.00096 1.93573 A27 1.95926 0.00075 0.00000 0.00025 0.00025 1.95951 A28 1.87665 0.00014 0.00000 -0.00008 -0.00008 1.87657 A29 1.87585 -0.00023 0.00000 0.00036 0.00036 1.87622 A30 1.88141 -0.00021 0.00000 0.00006 0.00006 1.88147 D1 -3.08160 0.00044 0.00000 0.01949 0.01941 -3.06219 D2 1.03448 0.00004 0.00000 0.00639 0.00634 1.04081 D3 -1.01183 -0.00067 0.00000 0.00401 0.00415 -1.00768 D4 -0.97935 0.00058 0.00000 0.01915 0.01906 -0.96029 D5 3.13672 0.00019 0.00000 0.00605 0.00599 -3.14048 D6 1.09041 -0.00053 0.00000 0.00367 0.00381 1.09422 D7 1.11159 0.00058 0.00000 0.01938 0.01930 1.13088 D8 -1.05553 0.00019 0.00000 0.00628 0.00623 -1.04930 D9 -3.10184 -0.00053 0.00000 0.00390 0.00404 -3.09780 D10 -3.00197 -0.00479 0.00000 0.00000 0.00001 -3.00197 D11 1.09810 -0.00202 0.00000 0.02774 0.02776 1.12586 D12 -0.90012 -0.00191 0.00000 0.03058 0.03056 -0.86956 D13 -0.88170 -0.00106 0.00000 0.02929 0.02925 -0.85244 D14 -3.06481 0.00171 0.00000 0.05703 0.05700 -3.00780 D15 1.22016 0.00183 0.00000 0.05987 0.05980 1.27996 D16 1.19224 -0.00170 0.00000 0.03021 0.03026 1.22250 D17 -0.99087 0.00106 0.00000 0.05795 0.05801 -0.93286 D18 -2.98910 0.00118 0.00000 0.06079 0.06081 -2.92828 D19 -0.94780 0.00011 0.00000 0.01451 0.01452 -0.93328 D20 1.13361 -0.00003 0.00000 0.01403 0.01404 1.14765 D21 -3.04439 0.00006 0.00000 0.01494 0.01495 -3.02944 D22 -3.09181 0.00029 0.00000 0.00705 0.00698 -3.08483 D23 -1.01039 0.00016 0.00000 0.00657 0.00650 -1.00390 D24 1.09479 0.00025 0.00000 0.00748 0.00741 1.10220 D25 1.11812 -0.00020 0.00000 0.00333 0.00339 1.12150 D26 -3.08365 -0.00033 0.00000 0.00285 0.00291 -3.08075 D27 -0.97847 -0.00024 0.00000 0.00377 0.00382 -0.97466 D28 -3.06615 0.00033 0.00000 0.01285 0.01288 -3.05327 D29 -0.97984 0.00049 0.00000 0.01298 0.01302 -0.96682 D30 1.12592 0.00053 0.00000 0.01369 0.01373 1.13964 D31 -0.90676 -0.00030 0.00000 -0.00137 -0.00130 -0.90806 D32 1.17956 -0.00014 0.00000 -0.00124 -0.00117 1.17839 D33 -2.99788 -0.00010 0.00000 -0.00053 -0.00045 -2.99833 D34 1.10373 -0.00033 0.00000 -0.00288 -0.00298 1.10075 D35 -3.09314 -0.00017 0.00000 -0.00274 -0.00285 -3.09599 D36 -0.98739 -0.00013 0.00000 -0.00203 -0.00214 -0.98952 Item Value Threshold Converged? Maximum Force 0.002592 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.077747 0.001800 NO RMS Displacement 0.023390 0.001200 NO Predicted change in Energy=-2.838408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436948 -1.219414 -0.084927 2 6 0 0.182439 -0.150137 0.822959 3 6 0 1.695256 -0.398752 0.976796 4 6 0 2.414267 0.475849 2.006211 5 1 0 3.491221 0.292939 1.982636 6 1 0 2.257789 1.540526 1.807271 7 1 0 2.070854 0.274338 3.022340 8 1 0 -1.494651 -1.018192 -0.273843 9 1 0 0.070702 -1.268413 -1.052373 10 1 0 -0.364115 -2.208104 0.378517 11 1 0 2.167359 -0.272618 -0.003249 12 1 0 1.844404 -1.451983 1.247542 13 6 0 -0.556511 -0.115833 2.167113 14 1 0 -1.631841 0.004793 2.012729 15 1 0 -0.405472 -1.049020 2.720109 16 1 0 -0.221903 0.706235 2.802220 17 1 0 0.048584 0.828167 0.343502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533378 0.000000 3 C 2.519333 1.540809 0.000000 4 C 3.921250 2.602499 1.530228 0.000000 5 H 4.689620 3.534007 2.171552 1.092631 0.000000 6 H 4.296427 2.852068 2.183330 1.094349 1.763117 7 H 4.263271 2.929773 2.185949 1.091356 1.760333 8 H 1.093122 2.183833 3.481855 4.765548 5.627583 9 H 1.093645 2.186297 2.740988 4.229619 4.832085 10 H 1.094346 2.175195 2.805833 4.191944 4.867446 11 H 2.772275 2.153493 1.095116 2.158494 2.452795 12 H 2.652193 2.153416 1.097654 2.148687 2.509407 13 C 2.510751 1.534267 2.562685 3.033397 4.072501 14 H 2.706772 2.175125 3.507931 4.073441 5.131247 15 H 2.810383 2.180094 2.806251 3.284175 4.186757 16 H 3.477066 2.194160 2.868565 2.763349 3.824894 17 H 2.147529 1.097668 2.148935 2.912934 3.850322 6 7 8 9 10 6 H 0.000000 7 H 1.764814 0.000000 8 H 4.995886 5.024768 0.000000 9 H 4.566294 4.794160 1.766083 0.000000 10 H 4.792488 4.368225 1.766232 1.766219 0.000000 11 H 2.563913 3.076144 3.746922 2.547203 3.209395 12 H 3.072343 2.486236 3.694872 2.910210 2.490879 13 C 3.285315 2.790465 2.766338 3.476626 2.759291 14 H 4.186873 3.847326 2.508731 3.730222 3.028975 15 H 3.825177 2.823971 3.186065 3.808739 2.613089 16 H 2.799077 2.343442 3.749094 4.340822 3.793143 17 H 2.744205 3.401834 2.484298 2.518849 3.064390 11 12 13 14 15 11 H 0.000000 12 H 1.749194 0.000000 13 C 3.486334 2.897464 0.000000 14 H 4.309878 3.846035 1.093032 0.000000 15 H 3.826087 2.718965 1.095197 1.764905 0.000000 16 H 3.812792 3.368167 1.091384 1.761603 1.766738 17 H 2.412710 3.039957 2.140756 2.507607 3.062395 16 17 16 H 0.000000 17 H 2.476555 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3581345 3.3797043 2.5634220 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3703573952 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.06D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000296 -0.003752 0.002167 Rot= 0.999999 0.000722 0.000326 0.000753 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832690651 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304701 0.001401096 -0.001933187 2 6 -0.000444404 -0.001129406 0.001865906 3 6 -0.000563612 -0.002207404 0.001840766 4 6 0.000365485 0.001698457 -0.001837197 5 1 0.000026243 0.000013144 0.000012730 6 1 0.000034311 0.000040641 0.000019502 7 1 -0.000020156 0.000018741 0.000050087 8 1 0.000036850 0.000003808 0.000031968 9 1 0.000041652 -0.000012172 0.000035074 10 1 0.000032966 -0.000010488 0.000006256 11 1 0.000050110 0.000075187 -0.000005787 12 1 0.000024316 0.000104914 -0.000041346 13 6 0.000060642 -0.000016792 -0.000032822 14 1 -0.000030248 0.000013805 0.000033388 15 1 -0.000030845 0.000000706 -0.000006928 16 1 0.000011281 -0.000011475 0.000016311 17 1 0.000100707 0.000017238 -0.000054721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207404 RMS 0.000710952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151664 RMS 0.000414232 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 48 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-04 DEPred=-2.84D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.0735D+00 4.5095D-01 Trust test= 9.80D-01 RLast= 1.50D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00264 0.00330 0.01519 0.03717 Eigenvalues --- 0.04158 0.04371 0.04505 0.04652 0.04826 Eigenvalues --- 0.05291 0.05352 0.05409 0.05542 0.07978 Eigenvalues --- 0.10490 0.12073 0.12351 0.12643 0.12987 Eigenvalues --- 0.13967 0.15024 0.15522 0.15657 0.16324 Eigenvalues --- 0.18048 0.18720 0.22542 0.27272 0.28259 Eigenvalues --- 0.29156 0.30514 0.32975 0.33448 0.34021 Eigenvalues --- 0.34315 0.34354 0.34594 0.34727 0.34762 Eigenvalues --- 0.35005 0.35163 0.35290 0.354621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.53246690D-06 EMin= 2.39999743D-03 Quartic linear search produced a step of 0.00373. Iteration 1 RMS(Cart)= 0.00175837 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89766 -0.00003 0.00000 -0.00008 -0.00008 2.89758 R2 2.06570 -0.00004 0.00000 -0.00013 -0.00013 2.06557 R3 2.06669 -0.00001 0.00000 -0.00002 -0.00002 2.06667 R4 2.06801 0.00001 -0.00000 0.00002 0.00002 2.06803 R5 2.91171 -0.00004 0.00001 0.00002 0.00003 2.91174 R6 2.89934 0.00000 0.00000 -0.00013 -0.00013 2.89922 R7 2.07429 0.00003 -0.00000 0.00008 0.00007 2.07437 R8 2.89171 0.00002 -0.00000 0.00013 0.00013 2.89184 R9 2.06947 0.00004 -0.00000 0.00013 0.00013 2.06960 R10 2.07426 -0.00011 0.00000 -0.00038 -0.00038 2.07388 R11 2.06477 0.00002 -0.00000 0.00011 0.00011 2.06488 R12 2.06802 0.00003 -0.00000 0.00007 0.00007 2.06809 R13 2.06236 0.00005 -0.00000 0.00014 0.00014 2.06250 R14 2.06553 0.00003 -0.00000 0.00009 0.00009 2.06562 R15 2.06962 -0.00001 -0.00000 -0.00002 -0.00002 2.06961 R16 2.06242 0.00000 -0.00000 -0.00001 -0.00001 2.06241 A1 1.94422 -0.00001 0.00000 0.00005 0.00005 1.94427 A2 1.94712 -0.00003 0.00000 -0.00024 -0.00024 1.94688 A3 1.93091 -0.00002 -0.00000 -0.00025 -0.00026 1.93066 A4 1.88022 0.00004 -0.00000 0.00046 0.00046 1.88068 A5 1.87957 0.00002 0.00000 0.00024 0.00025 1.87982 A6 1.87890 0.00000 0.00000 -0.00023 -0.00023 1.87867 A7 1.92111 -0.00022 -0.00004 0.00017 0.00013 1.92125 A8 1.91746 0.00094 0.00011 -0.00012 -0.00001 1.91745 A9 1.88981 -0.00072 -0.00008 0.00017 0.00009 1.88990 A10 1.97036 -0.00005 0.00000 0.00018 0.00018 1.97054 A11 1.88299 -0.00006 0.00001 -0.00106 -0.00105 1.88194 A12 1.87970 0.00006 -0.00000 0.00064 0.00064 1.88034 A13 2.02226 -0.00018 0.00002 -0.00076 -0.00075 2.02151 A14 1.89160 0.00012 0.00001 0.00014 0.00015 1.89175 A15 1.88900 0.00005 -0.00001 0.00084 0.00083 1.88983 A16 1.91096 -0.00086 -0.00009 -0.00071 -0.00080 1.91016 A17 1.89509 0.00091 0.00009 0.00028 0.00037 1.89546 A18 1.84697 -0.00002 -0.00001 0.00031 0.00031 1.84728 A19 1.93150 0.00002 -0.00000 0.00016 0.00016 1.93166 A20 1.94612 0.00005 0.00001 0.00022 0.00023 1.94635 A21 1.95300 0.00001 -0.00000 0.00027 0.00026 1.95326 A22 1.87536 -0.00004 -0.00000 -0.00033 -0.00033 1.87503 A23 1.87479 -0.00001 0.00000 -0.00015 -0.00015 1.87464 A24 1.87958 -0.00003 0.00000 -0.00022 -0.00022 1.87936 A25 1.93110 0.00005 -0.00001 0.00026 0.00025 1.93135 A26 1.93573 0.00001 0.00000 -0.00003 -0.00003 1.93570 A27 1.95951 -0.00000 0.00000 0.00022 0.00022 1.95973 A28 1.87657 -0.00003 -0.00000 -0.00022 -0.00022 1.87635 A29 1.87622 -0.00002 0.00000 -0.00018 -0.00017 1.87604 A30 1.88147 -0.00001 0.00000 -0.00008 -0.00008 1.88139 D1 -3.06219 0.00035 0.00007 0.00000 0.00007 -3.06211 D2 1.04081 -0.00009 0.00002 -0.00026 -0.00024 1.04057 D3 -1.00768 -0.00027 0.00002 -0.00107 -0.00105 -1.00874 D4 -0.96029 0.00037 0.00007 0.00046 0.00053 -0.95976 D5 -3.14048 -0.00007 0.00002 0.00019 0.00021 -3.14026 D6 1.09422 -0.00025 0.00001 -0.00062 -0.00060 1.09361 D7 1.13088 0.00034 0.00007 -0.00017 -0.00009 1.13079 D8 -1.04930 -0.00010 0.00002 -0.00043 -0.00041 -1.04971 D9 -3.09780 -0.00028 0.00002 -0.00124 -0.00122 -3.09902 D10 -3.00197 -0.00215 0.00000 0.00000 -0.00000 -3.00197 D11 1.12586 -0.00098 0.00010 0.00137 0.00147 1.12733 D12 -0.86956 -0.00104 0.00011 0.00050 0.00061 -0.86895 D13 -0.85244 -0.00113 0.00011 0.00010 0.00021 -0.85223 D14 -3.00780 0.00004 0.00021 0.00147 0.00169 -3.00612 D15 1.27996 -0.00002 0.00022 0.00060 0.00082 1.28078 D16 1.22250 -0.00113 0.00011 0.00031 0.00042 1.22292 D17 -0.93286 0.00004 0.00022 0.00168 0.00190 -0.93096 D18 -2.92828 -0.00002 0.00023 0.00081 0.00103 -2.92725 D19 -0.93328 0.00022 0.00005 -0.00388 -0.00382 -0.93710 D20 1.14765 0.00022 0.00005 -0.00401 -0.00396 1.14370 D21 -3.02944 0.00021 0.00006 -0.00398 -0.00393 -3.03337 D22 -3.08483 -0.00016 0.00003 -0.00414 -0.00412 -3.08895 D23 -1.00390 -0.00016 0.00002 -0.00427 -0.00425 -1.00815 D24 1.10220 -0.00017 0.00003 -0.00425 -0.00422 1.09798 D25 1.12150 -0.00009 0.00001 -0.00336 -0.00335 1.11815 D26 -3.08075 -0.00009 0.00001 -0.00349 -0.00348 -3.08423 D27 -0.97466 -0.00010 0.00001 -0.00347 -0.00345 -0.97811 D28 -3.05327 0.00043 0.00005 -0.00191 -0.00186 -3.05513 D29 -0.96682 0.00043 0.00005 -0.00207 -0.00202 -0.96884 D30 1.13964 0.00043 0.00005 -0.00201 -0.00195 1.13769 D31 -0.90806 -0.00023 -0.00000 -0.00285 -0.00286 -0.91092 D32 1.17839 -0.00024 -0.00000 -0.00301 -0.00301 1.17538 D33 -2.99833 -0.00023 -0.00000 -0.00295 -0.00295 -3.00128 D34 1.10075 -0.00022 -0.00001 -0.00271 -0.00272 1.09803 D35 -3.09599 -0.00022 -0.00001 -0.00286 -0.00287 -3.09886 D36 -0.98952 -0.00022 -0.00001 -0.00280 -0.00281 -0.99233 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007060 0.001800 NO RMS Displacement 0.001758 0.001200 NO Predicted change in Energy=-7.721728D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437178 -1.219789 -0.084690 2 6 0 0.182463 -0.150580 0.823030 3 6 0 1.695378 -0.398970 0.976436 4 6 0 2.413587 0.476251 2.005987 5 1 0 3.490544 0.292812 1.984109 6 1 0 2.258238 1.540922 1.805921 7 1 0 2.068836 0.276161 3.022023 8 1 0 -1.494877 -1.018617 -0.273294 9 1 0 0.070624 -1.268867 -1.052039 10 1 0 -0.363919 -2.208417 0.378837 11 1 0 2.167576 -0.271252 -0.003434 12 1 0 1.845675 -1.452016 1.246444 13 6 0 -0.556278 -0.116118 2.167218 14 1 0 -1.631272 0.008529 2.013368 15 1 0 -0.408560 -1.050874 2.718441 16 1 0 -0.218870 0.703502 2.803996 17 1 0 0.049466 0.827704 0.343202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533336 0.000000 3 C 2.519431 1.540826 0.000000 4 C 3.921013 2.601965 1.530297 0.000000 5 H 4.689871 3.533851 2.171770 1.092687 0.000000 6 H 4.296651 2.852385 2.183583 1.094388 1.762982 7 H 4.262587 2.928495 2.186252 1.091429 1.760340 8 H 1.093055 2.183777 3.481884 4.765065 5.627622 9 H 1.093634 2.186082 2.740668 4.229236 4.832482 10 H 1.094354 2.174979 2.805696 4.191611 4.867230 11 H 2.773277 2.153666 1.095183 2.158021 2.453311 12 H 2.652785 2.153901 1.097451 2.148870 2.508818 13 C 2.510650 1.534199 2.562796 3.032654 4.071550 14 H 2.708592 2.175282 3.508259 4.071818 5.129782 15 H 2.808362 2.180005 2.808223 3.286976 4.189003 16 H 3.477242 2.194254 2.867014 2.760125 3.821078 17 H 2.147589 1.097707 2.148194 2.911604 3.849636 6 7 8 9 10 6 H 0.000000 7 H 1.764765 0.000000 8 H 4.996023 5.023506 0.000000 9 H 4.566016 4.793532 1.766313 0.000000 10 H 4.792684 4.367821 1.766343 1.766066 0.000000 11 H 2.562413 3.076166 3.747658 2.547943 3.210484 12 H 3.072605 2.487786 3.695501 2.909875 2.491423 13 C 3.286003 2.788512 2.766147 3.476413 2.759171 14 H 4.185636 3.844452 2.510468 3.731609 3.031950 15 H 3.829088 2.826779 3.183018 3.807053 2.610679 16 H 2.798838 2.337468 3.750146 4.340858 3.792322 17 H 2.743520 3.399726 2.484746 2.518482 3.064341 11 12 13 14 15 11 H 0.000000 12 H 1.749291 0.000000 13 C 3.486427 2.898590 0.000000 14 H 4.310105 3.848444 1.093077 0.000000 15 H 3.827909 2.721996 1.095188 1.764791 0.000000 16 H 3.811421 3.366686 1.091378 1.761521 1.766674 17 H 2.411275 3.039627 2.141205 2.507066 3.062777 16 17 16 H 0.000000 17 H 2.478495 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3581970 3.3802704 2.5637103 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3750571902 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.06D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000303 -0.000428 0.000009 Rot= 1.000000 0.000023 -0.000029 -0.000048 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.832691447 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392279 0.001380325 -0.001903880 2 6 -0.000373479 -0.001109691 0.001790299 3 6 -0.000501847 -0.001959728 0.001855257 4 6 0.000452623 0.001673927 -0.001747495 5 1 -0.000002353 0.000002248 -0.000002091 6 1 -0.000001182 0.000007820 -0.000000146 7 1 0.000004995 -0.000000318 -0.000001542 8 1 0.000006742 -0.000003688 0.000005569 9 1 0.000005381 -0.000002459 0.000008212 10 1 0.000002453 -0.000010719 0.000004504 11 1 -0.000004426 0.000006605 0.000003519 12 1 0.000013831 0.000006321 0.000003267 13 6 0.000003196 0.000010899 -0.000009303 14 1 -0.000004259 -0.000002647 0.000002969 15 1 -0.000003203 -0.000002768 -0.000002068 16 1 -0.000003010 -0.000002367 -0.000005625 17 1 0.000012259 0.000006240 -0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959728 RMS 0.000683937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132643 RMS 0.000408910 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 48 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.96D-07 DEPred=-7.72D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.46D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00252 0.00266 0.00332 0.01444 0.03735 Eigenvalues --- 0.04158 0.04273 0.04448 0.04631 0.04827 Eigenvalues --- 0.05284 0.05345 0.05402 0.05547 0.07887 Eigenvalues --- 0.10424 0.12069 0.12351 0.12635 0.12987 Eigenvalues --- 0.13967 0.15018 0.15524 0.15661 0.16361 Eigenvalues --- 0.17993 0.18774 0.22570 0.27483 0.28271 Eigenvalues --- 0.29164 0.30589 0.32925 0.33443 0.34004 Eigenvalues --- 0.34323 0.34354 0.34581 0.34727 0.34791 Eigenvalues --- 0.34992 0.35174 0.35302 0.355441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.20726246D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95524 0.04476 Iteration 1 RMS(Cart)= 0.00033564 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89758 0.00000 0.00000 -0.00001 -0.00000 2.89758 R2 2.06557 -0.00001 0.00001 -0.00004 -0.00003 2.06554 R3 2.06667 -0.00000 0.00000 -0.00002 -0.00002 2.06665 R4 2.06803 0.00001 -0.00000 0.00004 0.00004 2.06807 R5 2.91174 0.00002 -0.00000 0.00005 0.00005 2.91179 R6 2.89922 -0.00001 0.00001 -0.00007 -0.00006 2.89916 R7 2.07437 0.00000 -0.00000 0.00003 0.00002 2.07439 R8 2.89184 -0.00000 -0.00001 0.00001 0.00001 2.89185 R9 2.06960 -0.00000 -0.00001 0.00000 -0.00001 2.06959 R10 2.07388 -0.00000 0.00002 -0.00004 -0.00003 2.07386 R11 2.06488 -0.00000 -0.00000 0.00000 -0.00000 2.06487 R12 2.06809 0.00001 -0.00000 0.00003 0.00002 2.06812 R13 2.06250 -0.00000 -0.00001 0.00001 0.00000 2.06251 R14 2.06562 0.00000 -0.00000 0.00002 0.00001 2.06563 R15 2.06961 0.00000 0.00000 0.00000 0.00001 2.06961 R16 2.06241 -0.00001 0.00000 -0.00002 -0.00002 2.06239 A1 1.94427 0.00000 -0.00000 0.00001 0.00001 1.94428 A2 1.94688 -0.00001 0.00001 -0.00005 -0.00003 1.94685 A3 1.93066 -0.00000 0.00001 -0.00003 -0.00002 1.93063 A4 1.88068 0.00001 -0.00002 0.00012 0.00010 1.88077 A5 1.87982 -0.00000 -0.00001 0.00001 -0.00000 1.87981 A6 1.87867 -0.00000 0.00001 -0.00005 -0.00004 1.87862 A7 1.92125 -0.00026 -0.00001 0.00009 0.00008 1.92133 A8 1.91745 0.00095 0.00000 0.00002 0.00002 1.91746 A9 1.88990 -0.00072 -0.00000 0.00001 0.00000 1.88990 A10 1.97054 -0.00002 -0.00001 0.00014 0.00013 1.97067 A11 1.88194 -0.00001 0.00005 -0.00030 -0.00025 1.88169 A12 1.88034 0.00001 -0.00003 0.00004 0.00001 1.88035 A13 2.02151 0.00001 0.00003 -0.00009 -0.00005 2.02146 A14 1.89175 0.00002 -0.00001 -0.00010 -0.00010 1.89165 A15 1.88983 -0.00001 -0.00004 0.00028 0.00024 1.89007 A16 1.91016 -0.00086 0.00004 -0.00010 -0.00007 1.91010 A17 1.89546 0.00085 -0.00002 -0.00003 -0.00005 1.89541 A18 1.84728 -0.00000 -0.00001 0.00005 0.00004 1.84732 A19 1.93166 -0.00000 -0.00001 -0.00001 -0.00002 1.93165 A20 1.94635 0.00000 -0.00001 0.00003 0.00002 1.94637 A21 1.95326 0.00000 -0.00001 0.00005 0.00004 1.95330 A22 1.87503 -0.00000 0.00001 -0.00003 -0.00002 1.87501 A23 1.87464 -0.00000 0.00001 -0.00003 -0.00002 1.87462 A24 1.87936 -0.00000 0.00001 -0.00002 -0.00001 1.87936 A25 1.93135 0.00000 -0.00001 0.00004 0.00003 1.93138 A26 1.93570 -0.00000 0.00000 0.00000 0.00001 1.93571 A27 1.95973 -0.00000 -0.00001 0.00001 -0.00000 1.95973 A28 1.87635 -0.00000 0.00001 -0.00006 -0.00005 1.87629 A29 1.87604 -0.00000 0.00001 -0.00002 -0.00001 1.87603 A30 1.88139 0.00000 0.00000 0.00002 0.00003 1.88141 D1 -3.06211 0.00034 -0.00000 0.00031 0.00030 -3.06181 D2 1.04057 -0.00011 0.00001 0.00006 0.00007 1.04064 D3 -1.00874 -0.00024 0.00005 -0.00000 0.00005 -1.00869 D4 -0.95976 0.00035 -0.00002 0.00043 0.00041 -0.95935 D5 -3.14026 -0.00010 -0.00001 0.00019 0.00018 -3.14009 D6 1.09361 -0.00023 0.00003 0.00013 0.00015 1.09377 D7 1.13079 0.00034 0.00000 0.00031 0.00032 1.13111 D8 -1.04971 -0.00011 0.00002 0.00007 0.00008 -1.04963 D9 -3.09902 -0.00024 0.00005 0.00001 0.00006 -3.09896 D10 -3.00197 -0.00213 0.00000 0.00000 -0.00000 -3.00197 D11 1.12733 -0.00102 -0.00007 0.00027 0.00021 1.12754 D12 -0.86895 -0.00103 -0.00003 0.00012 0.00009 -0.86886 D13 -0.85223 -0.00111 -0.00001 0.00018 0.00017 -0.85206 D14 -3.00612 -0.00000 -0.00008 0.00046 0.00038 -3.00574 D15 1.28078 -0.00000 -0.00004 0.00030 0.00027 1.28105 D16 1.22292 -0.00111 -0.00002 0.00012 0.00010 1.22302 D17 -0.93096 -0.00000 -0.00008 0.00039 0.00030 -0.93066 D18 -2.92725 -0.00001 -0.00005 0.00024 0.00019 -2.92706 D19 -0.93710 0.00023 0.00017 -0.00008 0.00009 -0.93701 D20 1.14370 0.00023 0.00018 -0.00013 0.00004 1.14374 D21 -3.03337 0.00023 0.00018 -0.00009 0.00008 -3.03328 D22 -3.08895 -0.00012 0.00018 -0.00030 -0.00012 -3.08906 D23 -1.00815 -0.00012 0.00019 -0.00036 -0.00017 -1.00831 D24 1.09798 -0.00012 0.00019 -0.00032 -0.00013 1.09785 D25 1.11815 -0.00011 0.00015 -0.00004 0.00011 1.11826 D26 -3.08423 -0.00011 0.00016 -0.00009 0.00006 -3.08417 D27 -0.97811 -0.00011 0.00015 -0.00005 0.00010 -0.97801 D28 -3.05513 0.00044 0.00008 0.00063 0.00071 -3.05442 D29 -0.96884 0.00043 0.00009 0.00060 0.00069 -0.96815 D30 1.13769 0.00044 0.00009 0.00064 0.00072 1.13841 D31 -0.91092 -0.00022 0.00013 0.00036 0.00049 -0.91043 D32 1.17538 -0.00022 0.00013 0.00033 0.00046 1.17584 D33 -3.00128 -0.00022 0.00013 0.00036 0.00050 -3.00078 D34 1.09803 -0.00021 0.00012 0.00035 0.00047 1.09850 D35 -3.09886 -0.00022 0.00013 0.00032 0.00045 -3.09842 D36 -0.99233 -0.00021 0.00013 0.00035 0.00048 -0.99185 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-2.675344D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5408 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5342 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0952 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3984 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5482 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.6185 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7547 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7057 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6396 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0794 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 109.8616 -DE/DX = 0.001 ! ! A9 A(1,2,17) 108.2832 -DE/DX = -0.0007 ! ! A10 A(3,2,13) 112.9037 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.8274 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.7354 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.8241 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3892 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.2792 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4443 -DE/DX = -0.0009 ! ! A17 A(4,3,12) 108.6017 -DE/DX = 0.0008 ! ! A18 A(11,3,12) 105.8416 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.6761 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5176 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9136 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4316 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4087 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6796 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.6583 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.9075 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.2845 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5067 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4892 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7955 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.4461 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) 59.6204 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -57.7963 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -54.9904 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) -179.9239 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 62.6594 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.7894 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -60.144 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -177.5608 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -172.0 -DE/DX = -0.0021 ! ! D11 D(1,2,3,11) 64.5914 -DE/DX = -0.001 ! ! D12 D(1,2,3,12) -49.7874 -DE/DX = -0.001 ! ! D13 D(13,2,3,4) -48.8293 -DE/DX = -0.0011 ! ! D14 D(13,2,3,11) -172.2379 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 73.3833 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 70.0683 -DE/DX = -0.0011 ! ! D17 D(17,2,3,11) -53.3403 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -167.7191 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -53.6921 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 65.529 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -173.7991 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) -176.9835 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -57.7625 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 62.9094 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 64.0655 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -176.7134 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -56.0415 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -175.0463 -DE/DX = 0.0004 ! ! D29 D(2,3,4,6) -55.5104 -DE/DX = 0.0004 ! ! D30 D(2,3,4,7) 65.1848 -DE/DX = 0.0004 ! ! D31 D(11,3,4,5) -52.1917 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 67.3442 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -171.9606 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 62.9123 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) -177.5517 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -56.8565 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00922847 RMS(Int)= 0.00630215 Iteration 2 RMS(Cart)= 0.00006737 RMS(Int)= 0.00630204 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630204 Iteration 1 RMS(Cart)= 0.00615942 RMS(Int)= 0.00421104 Iteration 2 RMS(Cart)= 0.00411271 RMS(Int)= 0.00465448 Iteration 3 RMS(Cart)= 0.00274670 RMS(Int)= 0.00535476 Iteration 4 RMS(Cart)= 0.00183468 RMS(Int)= 0.00594251 Iteration 5 RMS(Cart)= 0.00122561 RMS(Int)= 0.00637365 Iteration 6 RMS(Cart)= 0.00081880 RMS(Int)= 0.00667543 Iteration 7 RMS(Cart)= 0.00054704 RMS(Int)= 0.00688235 Iteration 8 RMS(Cart)= 0.00036549 RMS(Int)= 0.00702273 Iteration 9 RMS(Cart)= 0.00024420 RMS(Int)= 0.00711743 Iteration 10 RMS(Cart)= 0.00016316 RMS(Int)= 0.00718109 Iteration 11 RMS(Cart)= 0.00010902 RMS(Int)= 0.00722378 Iteration 12 RMS(Cart)= 0.00007284 RMS(Int)= 0.00725239 Iteration 13 RMS(Cart)= 0.00004867 RMS(Int)= 0.00727153 Iteration 14 RMS(Cart)= 0.00003252 RMS(Int)= 0.00728434 Iteration 15 RMS(Cart)= 0.00002173 RMS(Int)= 0.00729290 Iteration 16 RMS(Cart)= 0.00001452 RMS(Int)= 0.00729862 Iteration 17 RMS(Cart)= 0.00000970 RMS(Int)= 0.00730245 Iteration 18 RMS(Cart)= 0.00000648 RMS(Int)= 0.00730500 Iteration 19 RMS(Cart)= 0.00000433 RMS(Int)= 0.00730671 Iteration 20 RMS(Cart)= 0.00000289 RMS(Int)= 0.00730785 Iteration 21 RMS(Cart)= 0.00000193 RMS(Int)= 0.00730862 Iteration 22 RMS(Cart)= 0.00000129 RMS(Int)= 0.00730913 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00730947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444886 -1.228326 -0.066488 2 6 0 0.189923 -0.136467 0.803091 3 6 0 1.704370 -0.376996 0.954171 4 6 0 2.409341 0.464895 2.020139 5 1 0 3.486575 0.282339 2.005764 6 1 0 2.256026 1.535480 1.852371 7 1 0 2.052123 0.232326 3.024950 8 1 0 -1.506308 -1.033216 -0.239912 9 1 0 0.044750 -1.300340 -1.041766 10 1 0 -0.361168 -2.205297 0.419557 11 1 0 2.173657 -0.243406 -0.026312 12 1 0 1.861841 -1.429763 1.221113 13 6 0 -0.549105 -0.109222 2.147253 14 1 0 -1.625146 0.006242 1.993481 15 1 0 -0.393381 -1.043036 2.697880 16 1 0 -0.218791 0.712872 2.784551 17 1 0 0.051611 0.842294 0.325713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533398 0.000000 3 C 2.527017 1.540854 0.000000 4 C 3.920156 2.601665 1.530376 0.000000 5 H 4.693903 3.534082 2.171825 1.092687 0.000000 6 H 4.314577 2.857477 2.183724 1.094443 1.762992 7 H 4.233858 2.922406 2.186397 1.091484 1.760367 8 H 1.093051 2.183852 3.487823 4.762822 5.630508 9 H 1.093662 2.186132 2.755117 4.252365 4.861941 10 H 1.094404 2.175053 2.809794 4.167434 4.848660 11 H 2.797937 2.152800 1.095182 2.178348 2.475782 12 H 2.649431 2.154686 1.097440 2.127893 2.487314 13 C 2.482721 1.534169 2.563844 3.016317 4.057099 14 H 2.675938 2.175285 3.508947 4.060561 5.119186 15 H 2.771050 2.179986 2.807969 3.253988 4.158089 16 H 3.456558 2.194221 2.869956 2.748253 3.810722 17 H 2.165133 1.097721 2.147845 2.927867 3.864595 6 7 8 9 10 6 H 0.000000 7 H 1.764860 0.000000 8 H 5.013083 4.992329 0.000000 9 H 4.616021 4.787149 1.766382 0.000000 10 H 4.784984 4.307441 1.766358 1.766121 0.000000 11 H 2.588565 3.090517 3.769823 2.584667 3.236225 12 H 3.057210 2.460199 3.692732 2.905029 2.487109 13 C 3.265082 2.766477 2.732866 3.455614 2.722826 14 H 4.173964 3.825879 2.466300 3.702490 2.994291 15 H 3.792491 2.777412 3.141548 3.774006 2.557859 16 H 2.769542 2.333616 3.722082 4.331648 3.758879 17 H 2.769592 3.414673 2.502914 2.541835 3.076849 11 12 13 14 15 11 H 0.000000 12 H 1.749497 0.000000 13 C 3.486520 2.900729 0.000000 14 H 4.309616 3.849382 1.093088 0.000000 15 H 3.827573 2.723312 1.095194 1.764768 0.000000 16 H 3.813034 3.371091 1.091373 1.761520 1.766693 17 H 2.409512 3.039888 2.141086 2.508375 3.062624 16 17 16 H 0.000000 17 H 2.477045 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4407887 3.3769891 2.5733522 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5549808559 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.08D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004328 0.003831 -0.007968 Rot= 1.000000 0.000491 0.000293 0.000347 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.831907647 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002223559 0.002679170 -0.005450716 2 6 -0.002527270 -0.003400356 0.005201329 3 6 -0.001515388 -0.005410218 0.004379654 4 6 0.001159039 0.004228607 -0.003918466 5 1 0.000011974 0.000034723 -0.000085122 6 1 0.000274901 0.000274273 0.000371026 7 1 -0.000170855 -0.000254298 -0.000485642 8 1 0.000178128 0.000124819 -0.000070224 9 1 -0.000175654 -0.000447605 -0.000411389 10 1 0.000232938 0.000443880 0.000164863 11 1 0.001194303 0.001333243 0.001136263 12 1 -0.000955429 -0.000952969 -0.001745305 13 6 0.000946280 0.002277754 0.001842872 14 1 0.000141570 0.000037207 -0.000071911 15 1 0.000049819 0.000073774 -0.000094152 16 1 -0.000263493 0.000032521 0.000431707 17 1 -0.000804420 -0.001074526 -0.001194788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005450716 RMS 0.001959853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005325365 RMS 0.001235559 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 49 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00266 0.00332 0.01441 0.03727 Eigenvalues --- 0.04168 0.04268 0.04427 0.04631 0.04820 Eigenvalues --- 0.05287 0.05349 0.05398 0.05548 0.07883 Eigenvalues --- 0.10454 0.12069 0.12353 0.12633 0.13005 Eigenvalues --- 0.13936 0.15016 0.15530 0.15657 0.16362 Eigenvalues --- 0.18009 0.18738 0.22553 0.27479 0.28274 Eigenvalues --- 0.29171 0.30583 0.32927 0.33440 0.34003 Eigenvalues --- 0.34323 0.34354 0.34582 0.34727 0.34792 Eigenvalues --- 0.34992 0.35169 0.35301 0.355401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.50490209D-04 EMin= 2.52078577D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02238781 RMS(Int)= 0.00028735 Iteration 2 RMS(Cart)= 0.00030452 RMS(Int)= 0.00006617 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006617 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89770 0.00026 0.00000 0.00016 0.00016 2.89786 R2 2.06557 -0.00014 0.00000 -0.00007 -0.00007 2.06550 R3 2.06672 0.00032 0.00000 0.00010 0.00010 2.06682 R4 2.06812 -0.00031 0.00000 -0.00015 -0.00015 2.06797 R5 2.91179 0.00008 0.00000 0.00253 0.00253 2.91432 R6 2.89916 0.00147 0.00000 0.00046 0.00046 2.89962 R7 2.07439 -0.00034 0.00000 -0.00032 -0.00032 2.07408 R8 2.89199 0.00008 0.00000 -0.00002 -0.00002 2.89198 R9 2.06959 -0.00034 0.00000 -0.00031 -0.00031 2.06929 R10 2.07386 0.00035 0.00000 0.00006 0.00006 2.07392 R11 2.06488 0.00001 0.00000 0.00002 0.00002 2.06490 R12 2.06820 0.00017 0.00000 0.00004 0.00004 2.06823 R13 2.06261 -0.00034 0.00000 -0.00037 -0.00037 2.06224 R14 2.06564 -0.00013 0.00000 0.00002 0.00002 2.06565 R15 2.06962 -0.00010 0.00000 -0.00003 -0.00003 2.06958 R16 2.06240 0.00020 0.00000 -0.00010 -0.00010 2.06230 A1 1.94430 -0.00014 0.00000 0.00038 0.00038 1.94469 A2 1.94685 0.00092 0.00000 0.00069 0.00069 1.94754 A3 1.93063 -0.00074 0.00000 -0.00124 -0.00124 1.92940 A4 1.88075 -0.00030 0.00000 -0.00019 -0.00019 1.88057 A5 1.87978 0.00035 0.00000 0.00059 0.00059 1.88037 A6 1.87865 -0.00009 0.00000 -0.00023 -0.00023 1.87842 A7 1.92980 -0.00226 0.00000 -0.00956 -0.00976 1.92005 A8 1.88607 0.00498 0.00000 0.02778 0.02784 1.91392 A9 1.91358 -0.00230 0.00000 -0.02111 -0.02116 1.89241 A10 1.97178 -0.00111 0.00000 0.00099 0.00098 1.97276 A11 1.88143 0.00128 0.00000 0.00187 0.00170 1.88313 A12 1.88020 -0.00068 0.00000 -0.00104 -0.00088 1.87932 A13 2.02103 0.00047 0.00000 0.00452 0.00440 2.02543 A14 1.89055 0.00116 0.00000 0.00195 0.00186 1.89242 A15 1.89086 -0.00132 0.00000 -0.00258 -0.00277 1.88809 A16 1.93810 -0.00324 0.00000 -0.02510 -0.02504 1.91306 A17 1.86732 0.00297 0.00000 0.02278 0.02278 1.89011 A18 1.84761 -0.00004 0.00000 -0.00134 -0.00119 1.84643 A19 1.93164 -0.00007 0.00000 -0.00131 -0.00131 1.93033 A20 1.94639 0.00089 0.00000 0.00219 0.00219 1.94857 A21 1.95331 -0.00081 0.00000 -0.00081 -0.00081 1.95250 A22 1.87498 -0.00029 0.00000 -0.00048 -0.00048 1.87450 A23 1.87461 0.00031 0.00000 0.00039 0.00039 1.87500 A24 1.87937 -0.00002 0.00000 0.00000 0.00000 1.87937 A25 1.93138 -0.00025 0.00000 -0.00125 -0.00125 1.93014 A26 1.93570 -0.00020 0.00000 0.00099 0.00099 1.93670 A27 1.95973 0.00073 0.00000 0.00044 0.00044 1.96017 A28 1.87629 0.00013 0.00000 -0.00051 -0.00051 1.87578 A29 1.87603 -0.00022 0.00000 0.00020 0.00020 1.87624 A30 1.88142 -0.00021 0.00000 0.00009 0.00009 1.88151 D1 -3.07296 0.00052 0.00000 0.01728 0.01720 -3.05576 D2 1.04394 0.00001 0.00000 0.00351 0.00346 1.04740 D3 -1.00086 -0.00073 0.00000 0.00057 0.00070 -1.00016 D4 -0.97052 0.00066 0.00000 0.01778 0.01770 -0.95281 D5 -3.13680 0.00016 0.00000 0.00402 0.00396 -3.13284 D6 1.10158 -0.00059 0.00000 0.00107 0.00121 1.10279 D7 1.11998 0.00066 0.00000 0.01712 0.01704 1.13702 D8 -1.04631 0.00016 0.00000 0.00335 0.00329 -1.04301 D9 -3.09111 -0.00059 0.00000 0.00040 0.00054 -3.09057 D10 -2.93216 -0.00533 0.00000 0.00000 0.00001 -2.93215 D11 1.16127 -0.00229 0.00000 0.02864 0.02866 1.18994 D12 -0.83532 -0.00216 0.00000 0.03054 0.03052 -0.80479 D13 -0.81588 -0.00131 0.00000 0.02961 0.02957 -0.78632 D14 -3.00564 0.00172 0.00000 0.05825 0.05823 -2.94741 D15 1.28096 0.00185 0.00000 0.06015 0.06009 1.34104 D16 1.25950 -0.00199 0.00000 0.03015 0.03019 1.28969 D17 -0.93025 0.00105 0.00000 0.05879 0.05885 -0.87140 D18 -2.92684 0.00118 0.00000 0.06069 0.06071 -2.86613 D19 -0.94439 0.00018 0.00000 0.00837 0.00838 -0.93601 D20 1.13636 0.00005 0.00000 0.00756 0.00758 1.14394 D21 -3.04066 0.00014 0.00000 0.00867 0.00869 -3.03197 D22 -3.08524 0.00023 0.00000 0.00006 -0.00000 -3.08524 D23 -1.00449 0.00010 0.00000 -0.00074 -0.00081 -1.00530 D24 1.10167 0.00019 0.00000 0.00037 0.00031 1.10198 D25 1.12184 -0.00023 0.00000 -0.00216 -0.00211 1.11973 D26 -3.08059 -0.00036 0.00000 -0.00297 -0.00292 -3.08351 D27 -0.97443 -0.00027 0.00000 -0.00186 -0.00181 -0.97623 D28 -3.06840 0.00043 0.00000 0.01110 0.01113 -3.05727 D29 -0.98216 0.00059 0.00000 0.01106 0.01109 -0.97107 D30 1.12444 0.00063 0.00000 0.01203 0.01206 1.13650 D31 -0.90316 -0.00036 0.00000 -0.00384 -0.00377 -0.90692 D32 1.18308 -0.00019 0.00000 -0.00388 -0.00380 1.17928 D33 -2.99350 -0.00016 0.00000 -0.00291 -0.00283 -2.99633 D34 1.10522 -0.00039 0.00000 -0.00549 -0.00560 1.09962 D35 -3.09173 -0.00023 0.00000 -0.00553 -0.00564 -3.09736 D36 -0.98512 -0.00019 0.00000 -0.00456 -0.00466 -0.98979 Item Value Threshold Converged? Maximum Force 0.002590 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.078134 0.001800 NO RMS Displacement 0.022378 0.001200 NO Predicted change in Energy=-2.813045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437872 -1.237356 -0.070506 2 6 0 0.180516 -0.144050 0.809182 3 6 0 1.697847 -0.378688 0.954111 4 6 0 2.407409 0.453838 2.024367 5 1 0 3.485933 0.281176 1.993371 6 1 0 2.243161 1.525779 1.876676 7 1 0 2.064703 0.201383 3.029222 8 1 0 -1.497156 -1.045734 -0.259934 9 1 0 0.066432 -1.308163 -1.038427 10 1 0 -0.357693 -2.213748 0.417114 11 1 0 2.169397 -0.205351 -0.018856 12 1 0 1.860130 -1.440381 1.179766 13 6 0 -0.550258 -0.091433 2.157374 14 1 0 -1.627301 0.018821 2.006760 15 1 0 -0.390421 -1.013692 2.725971 16 1 0 -0.218227 0.743874 2.776244 17 1 0 0.034832 0.824106 0.313122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533484 0.000000 3 C 2.519613 1.542192 0.000000 4 C 3.917175 2.606377 1.530368 0.000000 5 H 4.686339 3.536793 2.170883 1.092697 0.000000 6 H 4.314439 2.860486 2.185290 1.094462 1.762707 7 H 4.235701 2.932245 2.185670 1.091290 1.760468 8 H 1.093015 2.184176 3.482370 4.765750 5.627543 9 H 1.093713 2.186740 2.737818 4.238576 4.838469 10 H 1.094323 2.174175 2.807322 4.164741 4.845894 11 H 2.804560 2.155238 1.095020 2.160079 2.453372 12 H 2.623970 2.153814 1.097473 2.144979 2.503787 13 C 2.507832 1.534413 2.565996 3.010449 4.056670 14 H 2.703286 2.174608 3.510370 4.058131 5.119977 15 H 2.805809 2.180901 2.811331 3.236316 4.152048 16 H 3.475270 2.194707 2.872570 2.746525 3.814155 17 H 2.149476 1.097554 2.150163 2.948657 3.876610 6 7 8 9 10 6 H 0.000000 7 H 1.764720 0.000000 8 H 5.016748 5.006065 0.000000 9 H 4.611638 4.776775 1.766275 0.000000 10 H 4.783182 4.303948 1.766642 1.765946 0.000000 11 H 2.568131 3.076877 3.769346 2.584217 3.257286 12 H 3.070913 2.481477 3.674214 2.855734 2.469509 13 C 3.239963 2.771981 2.765987 3.474749 2.751328 14 H 4.155517 3.835316 2.507612 3.728643 3.020470 15 H 3.755792 2.756084 3.184575 3.803435 2.602312 16 H 2.734781 2.360098 3.749231 4.340922 3.785825 17 H 2.795311 3.447515 2.484287 2.524729 3.064873 11 12 13 14 15 11 H 0.000000 12 H 1.748611 0.000000 13 C 3.485036 2.930077 0.000000 14 H 4.309094 3.869802 1.093097 0.000000 15 H 3.839291 2.763656 1.095177 1.764432 0.000000 16 H 3.796625 3.411639 1.091322 1.761618 1.766696 17 H 2.392981 3.034912 2.140516 2.505909 3.062709 16 17 16 H 0.000000 17 H 2.477387 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3601544 3.3905258 2.5684897 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4288522435 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.05D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000523 -0.004324 0.002072 Rot= 0.999999 0.000774 0.000312 0.000713 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832187923 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516580 0.001648501 -0.002388655 2 6 -0.000463892 -0.001248898 0.002348423 3 6 -0.000582488 -0.002711311 0.002224024 4 6 0.000545226 0.002281487 -0.002126102 5 1 0.000006971 -0.000003961 0.000007445 6 1 0.000015172 -0.000025177 -0.000002126 7 1 -0.000026566 0.000004418 0.000010046 8 1 -0.000013569 0.000010469 -0.000012595 9 1 0.000002735 0.000007222 -0.000010922 10 1 -0.000002489 0.000024079 -0.000002120 11 1 0.000036543 0.000041082 0.000023149 12 1 -0.000004707 0.000006802 -0.000063187 13 6 -0.000003078 -0.000000500 0.000020028 14 1 0.000002186 0.000014106 -0.000003840 15 1 -0.000006024 0.000011294 -0.000006833 16 1 0.000018557 0.000002656 0.000019928 17 1 -0.000041159 -0.000062269 -0.000036661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711311 RMS 0.000870641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703295 RMS 0.000518600 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 49 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-04 DEPred=-2.81D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.0735D+00 4.4379D-01 Trust test= 9.96D-01 RLast= 1.48D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00266 0.00332 0.01458 0.03734 Eigenvalues --- 0.04159 0.04264 0.04447 0.04630 0.04823 Eigenvalues --- 0.05285 0.05349 0.05401 0.05550 0.07901 Eigenvalues --- 0.10370 0.12070 0.12351 0.12637 0.12990 Eigenvalues --- 0.13963 0.15015 0.15525 0.15658 0.16331 Eigenvalues --- 0.18002 0.18761 0.22561 0.27494 0.28262 Eigenvalues --- 0.29165 0.30589 0.32924 0.33442 0.34003 Eigenvalues --- 0.34323 0.34354 0.34581 0.34728 0.34791 Eigenvalues --- 0.34992 0.35170 0.35299 0.355481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.80993895D-07 EMin= 2.52547823D-03 Quartic linear search produced a step of 0.02134. Iteration 1 RMS(Cart)= 0.00130200 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89786 -0.00002 0.00000 -0.00006 -0.00005 2.89781 R2 2.06550 0.00002 -0.00000 0.00005 0.00005 2.06555 R3 2.06682 0.00001 0.00000 0.00003 0.00003 2.06685 R4 2.06797 -0.00002 -0.00000 -0.00006 -0.00006 2.06791 R5 2.91432 0.00006 0.00005 0.00025 0.00030 2.91462 R6 2.89962 0.00002 0.00001 -0.00005 -0.00004 2.89958 R7 2.07408 -0.00003 -0.00001 -0.00007 -0.00008 2.07400 R8 2.89198 0.00000 -0.00000 -0.00002 -0.00002 2.89196 R9 2.06929 0.00000 -0.00001 0.00002 0.00002 2.06931 R10 2.07392 -0.00002 0.00000 -0.00010 -0.00010 2.07382 R11 2.06490 0.00001 0.00000 0.00003 0.00003 2.06493 R12 2.06823 -0.00003 0.00000 -0.00010 -0.00010 2.06813 R13 2.06224 0.00002 -0.00001 0.00005 0.00005 2.06229 R14 2.06565 -0.00000 0.00000 0.00000 0.00000 2.06566 R15 2.06958 -0.00001 -0.00000 -0.00004 -0.00004 2.06954 R16 2.06230 0.00002 -0.00000 0.00003 0.00003 2.06232 A1 1.94469 -0.00000 0.00001 -0.00006 -0.00005 1.94464 A2 1.94754 -0.00000 0.00001 -0.00016 -0.00015 1.94739 A3 1.92940 -0.00001 -0.00003 0.00013 0.00011 1.92950 A4 1.88057 -0.00000 -0.00000 -0.00009 -0.00009 1.88047 A5 1.88037 0.00001 0.00001 0.00008 0.00009 1.88046 A6 1.87842 0.00001 -0.00000 0.00010 0.00010 1.87852 A7 1.92005 -0.00033 -0.00021 0.00013 -0.00009 1.91996 A8 1.91392 0.00125 0.00059 -0.00023 0.00037 1.91428 A9 1.89241 -0.00095 -0.00045 -0.00034 -0.00079 1.89162 A10 1.97276 -0.00008 0.00002 0.00020 0.00022 1.97298 A11 1.88313 0.00003 0.00004 0.00018 0.00022 1.88334 A12 1.87932 0.00001 -0.00002 0.00004 0.00002 1.87934 A13 2.02543 -0.00004 0.00009 -0.00008 0.00001 2.02544 A14 1.89242 0.00009 0.00004 0.00001 0.00005 1.89247 A15 1.88809 -0.00004 -0.00006 0.00014 0.00008 1.88817 A16 1.91306 -0.00110 -0.00053 -0.00025 -0.00078 1.91228 A17 1.89011 0.00112 0.00049 0.00023 0.00072 1.89083 A18 1.84643 -0.00002 -0.00003 -0.00005 -0.00007 1.84636 A19 1.93033 0.00001 -0.00003 0.00006 0.00003 1.93036 A20 1.94857 0.00000 0.00005 -0.00015 -0.00011 1.94847 A21 1.95250 -0.00002 -0.00002 0.00009 0.00007 1.95257 A22 1.87450 -0.00000 -0.00001 0.00000 -0.00001 1.87450 A23 1.87500 0.00001 0.00001 -0.00000 0.00001 1.87500 A24 1.87937 0.00000 0.00000 0.00001 0.00001 1.87938 A25 1.93014 -0.00001 -0.00003 -0.00006 -0.00008 1.93005 A26 1.93670 0.00000 0.00002 0.00004 0.00006 1.93676 A27 1.96017 0.00000 0.00001 -0.00001 0.00000 1.96017 A28 1.87578 0.00000 -0.00001 0.00006 0.00005 1.87583 A29 1.87624 0.00000 0.00000 0.00001 0.00002 1.87626 A30 1.88151 -0.00001 0.00000 -0.00005 -0.00005 1.88146 D1 -3.05576 0.00042 0.00037 0.00044 0.00081 -3.05495 D2 1.04740 -0.00012 0.00007 0.00026 0.00033 1.04773 D3 -1.00016 -0.00029 0.00002 0.00054 0.00055 -0.99961 D4 -0.95281 0.00041 0.00038 0.00018 0.00056 -0.95226 D5 -3.13284 -0.00012 0.00008 -0.00001 0.00008 -3.13276 D6 1.10279 -0.00029 0.00003 0.00027 0.00030 1.10309 D7 1.13702 0.00042 0.00036 0.00029 0.00065 1.13767 D8 -1.04301 -0.00012 0.00007 0.00011 0.00018 -1.04284 D9 -3.09057 -0.00029 0.00001 0.00039 0.00040 -3.09017 D10 -2.93215 -0.00270 0.00000 0.00000 -0.00000 -2.93215 D11 1.18994 -0.00129 0.00061 0.00038 0.00099 1.19093 D12 -0.80479 -0.00129 0.00065 0.00036 0.00101 -0.80378 D13 -0.78632 -0.00139 0.00063 -0.00006 0.00057 -0.78575 D14 -2.94741 0.00003 0.00124 0.00032 0.00156 -2.94585 D15 1.34104 0.00003 0.00128 0.00030 0.00158 1.34262 D16 1.28969 -0.00139 0.00064 0.00023 0.00088 1.29057 D17 -0.87140 0.00002 0.00126 0.00061 0.00187 -0.86954 D18 -2.86613 0.00002 0.00130 0.00059 0.00188 -2.86425 D19 -0.93601 0.00028 0.00018 -0.00238 -0.00220 -0.93821 D20 1.14394 0.00029 0.00016 -0.00231 -0.00215 1.14178 D21 -3.03197 0.00028 0.00019 -0.00235 -0.00217 -3.03414 D22 -3.08524 -0.00016 -0.00000 -0.00252 -0.00252 -3.08776 D23 -1.00530 -0.00015 -0.00002 -0.00245 -0.00247 -1.00777 D24 1.10198 -0.00016 0.00001 -0.00249 -0.00249 1.09949 D25 1.11973 -0.00016 -0.00005 -0.00289 -0.00293 1.11680 D26 -3.08351 -0.00015 -0.00006 -0.00283 -0.00289 -3.08640 D27 -0.97623 -0.00016 -0.00004 -0.00286 -0.00290 -0.97913 D28 -3.05727 0.00053 0.00024 -0.00309 -0.00285 -3.06012 D29 -0.97107 0.00053 0.00024 -0.00315 -0.00291 -0.97398 D30 1.13650 0.00052 0.00026 -0.00319 -0.00293 1.13357 D31 -0.90692 -0.00028 -0.00008 -0.00334 -0.00342 -0.91034 D32 1.17928 -0.00028 -0.00008 -0.00340 -0.00348 1.17580 D33 -2.99633 -0.00028 -0.00006 -0.00343 -0.00349 -2.99982 D34 1.09962 -0.00027 -0.00012 -0.00340 -0.00352 1.09610 D35 -3.09736 -0.00027 -0.00012 -0.00346 -0.00358 -3.10094 D36 -0.98979 -0.00028 -0.00010 -0.00350 -0.00360 -0.99339 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003648 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-4.164467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437745 -1.237741 -0.070342 2 6 0 0.180281 -0.144392 0.809497 3 6 0 1.697908 -0.378451 0.953972 4 6 0 2.407407 0.454057 2.024272 5 1 0 3.485717 0.279683 1.994859 6 1 0 2.245030 1.526030 1.875145 7 1 0 2.063005 0.203279 3.028994 8 1 0 -1.496989 -1.046112 -0.260136 9 1 0 0.066854 -1.308289 -1.038149 10 1 0 -0.357627 -2.214149 0.417179 11 1 0 2.169310 -0.203648 -0.018815 12 1 0 1.860845 -1.440282 1.178239 13 6 0 -0.550326 -0.091629 2.157751 14 1 0 -1.627158 0.020751 2.007193 15 1 0 -0.392175 -1.014628 2.725577 16 1 0 -0.216744 0.742537 2.777349 17 1 0 0.033839 0.823364 0.312972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533455 0.000000 3 C 2.519644 1.542351 0.000000 4 C 3.917202 2.606512 1.530360 0.000000 5 H 4.686276 3.537065 2.170910 1.092714 0.000000 6 H 4.315162 2.861660 2.185166 1.094410 1.762674 7 H 4.235111 2.931158 2.185731 1.091314 1.760506 8 H 1.093043 2.184136 3.482412 4.765851 5.627619 9 H 1.093731 2.186623 2.737422 4.238216 4.838328 10 H 1.094289 2.174201 2.807696 4.165031 4.845571 11 H 2.805127 2.155422 1.095030 2.159507 2.453858 12 H 2.623641 2.153972 1.097420 2.145465 2.503069 13 C 2.508116 1.534392 2.566302 3.010611 4.056359 14 H 2.704563 2.174531 3.510655 4.057802 5.119442 15 H 2.805178 2.180913 2.812784 3.238290 4.152979 16 H 3.475584 2.194701 2.871796 2.745271 3.812446 17 H 2.148831 1.097513 2.150434 2.949367 3.878118 6 7 8 9 10 6 H 0.000000 7 H 1.764702 0.000000 8 H 5.017773 5.005288 0.000000 9 H 4.611409 4.776097 1.766252 0.000000 10 H 4.784185 4.304066 1.766696 1.765998 0.000000 11 H 2.566048 3.076691 3.769579 2.584491 3.258468 12 H 3.071203 2.483436 3.674145 2.854506 2.469757 13 C 3.242022 2.770475 2.766475 3.474903 2.751692 14 H 4.156578 3.833366 2.509168 3.729629 3.022355 15 H 3.759392 2.757402 3.183723 3.802970 2.601681 16 H 2.736451 2.356136 3.750281 4.341007 3.785795 17 H 2.797050 3.446563 2.483309 2.523997 3.064407 11 12 13 14 15 11 H 0.000000 12 H 1.748529 0.000000 13 C 3.485170 2.931221 0.000000 14 H 4.309087 3.871427 1.093098 0.000000 15 H 3.840649 2.766141 1.095155 1.764446 0.000000 16 H 3.795662 3.411485 1.091335 1.761642 1.766660 17 H 2.392712 3.034919 2.140484 2.504692 3.062739 16 17 16 H 0.000000 17 H 2.478403 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3587731 3.3904824 2.5682149 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4236708167 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.05D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000204 -0.000254 0.000202 Rot= 1.000000 0.000007 -0.000028 -0.000048 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.832188329 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484664 0.001639753 -0.002381009 2 6 -0.000409060 -0.001239124 0.002285507 3 6 -0.000607479 -0.002596527 0.002161086 4 6 0.000540283 0.002196198 -0.002063335 5 1 -0.000002712 0.000000378 -0.000002129 6 1 -0.000003220 0.000001323 -0.000000214 7 1 -0.000000336 0.000000831 0.000000414 8 1 -0.000004090 -0.000002689 -0.000001348 9 1 -0.000001495 0.000001371 0.000002363 10 1 -0.000003249 0.000000701 -0.000000478 11 1 0.000000244 -0.000000722 -0.000004816 12 1 0.000004921 0.000001303 0.000000519 13 6 -0.000003755 -0.000002576 -0.000001290 14 1 -0.000000065 0.000001087 -0.000000490 15 1 0.000002387 0.000000501 0.000001259 16 1 -0.000000756 0.000002269 0.000001289 17 1 0.000003715 -0.000004077 0.000002672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596527 RMS 0.000847987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002643483 RMS 0.000506810 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 49 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.06D-07 DEPred=-4.16D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 1.33D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00257 0.00270 0.00336 0.01406 0.03732 Eigenvalues --- 0.04158 0.04283 0.04450 0.04630 0.04822 Eigenvalues --- 0.05284 0.05346 0.05402 0.05548 0.07909 Eigenvalues --- 0.10464 0.12070 0.12354 0.12648 0.12996 Eigenvalues --- 0.13956 0.15026 0.15531 0.15656 0.16382 Eigenvalues --- 0.18002 0.18771 0.22512 0.27497 0.28255 Eigenvalues --- 0.29164 0.30578 0.32924 0.33442 0.33990 Eigenvalues --- 0.34323 0.34363 0.34581 0.34727 0.34796 Eigenvalues --- 0.34991 0.35137 0.35306 0.355361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.29672668D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95611 0.04389 Iteration 1 RMS(Cart)= 0.00012839 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89781 0.00001 0.00000 0.00001 0.00001 2.89782 R2 2.06555 0.00000 -0.00000 0.00001 0.00001 2.06556 R3 2.06685 -0.00000 -0.00000 -0.00001 -0.00001 2.06684 R4 2.06791 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R5 2.91462 0.00000 -0.00001 0.00002 0.00000 2.91462 R6 2.89958 0.00000 0.00000 -0.00000 -0.00000 2.89958 R7 2.07400 -0.00001 0.00000 -0.00001 -0.00001 2.07399 R8 2.89196 -0.00000 0.00000 -0.00000 -0.00000 2.89196 R9 2.06931 0.00000 -0.00000 0.00002 0.00001 2.06932 R10 2.07382 -0.00000 0.00000 -0.00001 -0.00000 2.07382 R11 2.06493 -0.00000 -0.00000 -0.00001 -0.00001 2.06492 R12 2.06813 0.00000 0.00000 -0.00000 0.00000 2.06814 R13 2.06229 0.00000 -0.00000 0.00001 0.00000 2.06229 R14 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R15 2.06954 0.00000 0.00000 -0.00000 0.00000 2.06955 R16 2.06232 0.00000 -0.00000 0.00001 0.00001 2.06233 A1 1.94464 0.00000 0.00000 0.00001 0.00001 1.94465 A2 1.94739 -0.00000 0.00001 -0.00002 -0.00001 1.94738 A3 1.92950 0.00000 -0.00000 0.00003 0.00002 1.92952 A4 1.88047 -0.00000 0.00000 -0.00001 -0.00000 1.88047 A5 1.88046 -0.00000 -0.00000 -0.00003 -0.00003 1.88043 A6 1.87852 0.00000 -0.00000 0.00002 0.00001 1.87853 A7 1.91996 -0.00033 0.00000 0.00003 0.00003 1.91999 A8 1.91428 0.00119 -0.00002 0.00005 0.00004 1.91432 A9 1.89162 -0.00090 0.00003 -0.00006 -0.00002 1.89160 A10 1.97298 -0.00004 -0.00001 0.00004 0.00003 1.97301 A11 1.88334 0.00000 -0.00001 -0.00006 -0.00007 1.88327 A12 1.87934 0.00001 -0.00000 -0.00001 -0.00001 1.87933 A13 2.02544 0.00000 -0.00000 -0.00002 -0.00002 2.02542 A14 1.89247 0.00004 -0.00000 -0.00002 -0.00002 1.89245 A15 1.88817 -0.00003 -0.00000 0.00006 0.00006 1.88823 A16 1.91228 -0.00105 0.00003 -0.00002 0.00001 1.91229 A17 1.89083 0.00106 -0.00003 0.00001 -0.00002 1.89081 A18 1.84636 -0.00001 0.00000 -0.00002 -0.00002 1.84634 A19 1.93036 -0.00000 -0.00000 -0.00001 -0.00001 1.93035 A20 1.94847 -0.00000 0.00000 -0.00002 -0.00001 1.94845 A21 1.95257 0.00000 -0.00000 0.00001 0.00001 1.95258 A22 1.87450 0.00000 0.00000 0.00001 0.00001 1.87451 A23 1.87500 0.00000 -0.00000 0.00002 0.00001 1.87502 A24 1.87938 -0.00000 -0.00000 -0.00001 -0.00001 1.87937 A25 1.93005 -0.00000 0.00000 -0.00001 -0.00000 1.93005 A26 1.93676 0.00000 -0.00000 0.00002 0.00002 1.93678 A27 1.96017 0.00000 -0.00000 -0.00001 -0.00001 1.96016 A28 1.87583 0.00000 -0.00000 0.00002 0.00002 1.87585 A29 1.87626 -0.00000 -0.00000 -0.00001 -0.00001 1.87624 A30 1.88146 -0.00000 0.00000 -0.00001 -0.00001 1.88145 D1 -3.05495 0.00042 -0.00004 0.00021 0.00018 -3.05477 D2 1.04773 -0.00013 -0.00001 0.00010 0.00009 1.04782 D3 -0.99961 -0.00029 -0.00002 0.00012 0.00010 -0.99951 D4 -0.95226 0.00042 -0.00002 0.00020 0.00017 -0.95209 D5 -3.13276 -0.00013 -0.00000 0.00009 0.00008 -3.13268 D6 1.10309 -0.00029 -0.00001 0.00011 0.00009 1.10318 D7 1.13767 0.00042 -0.00003 0.00022 0.00019 1.13786 D8 -1.04284 -0.00013 -0.00001 0.00012 0.00011 -1.04273 D9 -3.09017 -0.00029 -0.00002 0.00013 0.00012 -3.09005 D10 -2.93215 -0.00264 0.00000 0.00000 -0.00000 -2.93215 D11 1.19093 -0.00128 -0.00004 0.00005 0.00001 1.19094 D12 -0.80378 -0.00127 -0.00004 0.00005 0.00001 -0.80378 D13 -0.78575 -0.00137 -0.00003 0.00012 0.00009 -0.78565 D14 -2.94585 -0.00000 -0.00007 0.00017 0.00010 -2.94575 D15 1.34262 -0.00000 -0.00007 0.00017 0.00010 1.34272 D16 1.29057 -0.00138 -0.00004 0.00009 0.00005 1.29062 D17 -0.86954 -0.00001 -0.00008 0.00014 0.00006 -0.86948 D18 -2.86425 -0.00001 -0.00008 0.00014 0.00005 -2.86419 D19 -0.93821 0.00028 0.00010 0.00008 0.00018 -0.93803 D20 1.14178 0.00028 0.00009 0.00012 0.00021 1.14200 D21 -3.03414 0.00028 0.00010 0.00011 0.00020 -3.03394 D22 -3.08776 -0.00015 0.00011 -0.00003 0.00009 -3.08768 D23 -1.00777 -0.00015 0.00011 0.00001 0.00012 -1.00765 D24 1.09949 -0.00015 0.00011 0.00000 0.00011 1.09961 D25 1.11680 -0.00014 0.00013 0.00003 0.00016 1.11696 D26 -3.08640 -0.00013 0.00013 0.00007 0.00020 -3.08620 D27 -0.97913 -0.00013 0.00013 0.00006 0.00019 -0.97895 D28 -3.06012 0.00054 0.00013 0.00009 0.00021 -3.05991 D29 -0.97398 0.00053 0.00013 0.00008 0.00021 -0.97377 D30 1.13357 0.00053 0.00013 0.00007 0.00019 1.13377 D31 -0.91034 -0.00027 0.00015 0.00003 0.00018 -0.91015 D32 1.17580 -0.00027 0.00015 0.00003 0.00018 1.17599 D33 -2.99982 -0.00027 0.00015 0.00001 0.00017 -2.99966 D34 1.09610 -0.00026 0.00015 0.00001 0.00016 1.09626 D35 -3.10094 -0.00026 0.00016 0.00000 0.00016 -3.10078 D36 -0.99339 -0.00026 0.00016 -0.00001 0.00014 -0.99324 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.528022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5344 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.095 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0952 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4194 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5772 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.5524 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7432 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7425 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6312 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0056 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 109.6804 -DE/DX = 0.0012 ! ! A9 A(1,2,17) 108.3818 -DE/DX = -0.0009 ! ! A10 A(3,2,13) 113.0436 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.9076 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.6783 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.0492 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.4304 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.184 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5653 -DE/DX = -0.0011 ! ! A17 A(4,3,12) 108.3363 -DE/DX = 0.0011 ! ! A18 A(11,3,12) 105.7884 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.6017 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6389 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.874 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4007 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4298 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6807 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.5838 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.9681 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.3095 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.477 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5015 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7996 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.0357 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) 60.0305 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -57.2732 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -54.5604 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) -179.4942 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 63.2022 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 65.1837 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -59.7501 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -177.0538 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -167.9999 -DE/DX = -0.0026 ! ! D11 D(1,2,3,11) 68.2352 -DE/DX = -0.0013 ! ! D12 D(1,2,3,12) -46.0534 -DE/DX = -0.0013 ! ! D13 D(13,2,3,4) -45.0199 -DE/DX = -0.0014 ! ! D14 D(13,2,3,11) -168.7847 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 76.9267 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 73.9441 -DE/DX = -0.0014 ! ! D17 D(17,2,3,11) -49.8207 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -164.1093 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -53.7554 -DE/DX = 0.0003 ! ! D20 D(1,2,13,15) 65.4194 -DE/DX = 0.0003 ! ! D21 D(1,2,13,16) -173.8434 -DE/DX = 0.0003 ! ! D22 D(3,2,13,14) -176.9157 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -57.7409 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 62.9963 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 63.9877 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -176.8375 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -56.1003 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -175.3322 -DE/DX = 0.0005 ! ! D29 D(2,3,4,6) -55.8052 -DE/DX = 0.0005 ! ! D30 D(2,3,4,7) 64.949 -DE/DX = 0.0005 ! ! D31 D(11,3,4,5) -52.1585 -DE/DX = -0.0003 ! ! D32 D(11,3,4,6) 67.3686 -DE/DX = -0.0003 ! ! D33 D(11,3,4,7) -171.8772 -DE/DX = -0.0003 ! ! D34 D(12,3,4,5) 62.802 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) -177.671 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -56.9168 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00919436 RMS(Int)= 0.00630207 Iteration 2 RMS(Cart)= 0.00006684 RMS(Int)= 0.00630196 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630196 Iteration 1 RMS(Cart)= 0.00613765 RMS(Int)= 0.00421102 Iteration 2 RMS(Cart)= 0.00409861 RMS(Int)= 0.00465446 Iteration 3 RMS(Cart)= 0.00273749 RMS(Int)= 0.00535474 Iteration 4 RMS(Cart)= 0.00182863 RMS(Int)= 0.00594249 Iteration 5 RMS(Cart)= 0.00122163 RMS(Int)= 0.00637364 Iteration 6 RMS(Cart)= 0.00081617 RMS(Int)= 0.00667542 Iteration 7 RMS(Cart)= 0.00054530 RMS(Int)= 0.00688235 Iteration 8 RMS(Cart)= 0.00036434 RMS(Int)= 0.00702274 Iteration 9 RMS(Cart)= 0.00024343 RMS(Int)= 0.00711745 Iteration 10 RMS(Cart)= 0.00016265 RMS(Int)= 0.00718111 Iteration 11 RMS(Cart)= 0.00010868 RMS(Int)= 0.00722381 Iteration 12 RMS(Cart)= 0.00007262 RMS(Int)= 0.00725242 Iteration 13 RMS(Cart)= 0.00004852 RMS(Int)= 0.00727157 Iteration 14 RMS(Cart)= 0.00003242 RMS(Int)= 0.00728437 Iteration 15 RMS(Cart)= 0.00002166 RMS(Int)= 0.00729294 Iteration 16 RMS(Cart)= 0.00001447 RMS(Int)= 0.00729866 Iteration 17 RMS(Cart)= 0.00000967 RMS(Int)= 0.00730249 Iteration 18 RMS(Cart)= 0.00000646 RMS(Int)= 0.00730505 Iteration 19 RMS(Cart)= 0.00000432 RMS(Int)= 0.00730676 Iteration 20 RMS(Cart)= 0.00000289 RMS(Int)= 0.00730790 Iteration 21 RMS(Cart)= 0.00000193 RMS(Int)= 0.00730866 Iteration 22 RMS(Cart)= 0.00000129 RMS(Int)= 0.00730917 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00730951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444381 -1.245671 -0.051575 2 6 0 0.187435 -0.130038 0.789773 3 6 0 1.706533 -0.355626 0.932287 4 6 0 2.403000 0.441897 2.037332 5 1 0 3.481566 0.267992 2.015545 6 1 0 2.242613 1.518222 1.920577 7 1 0 2.046270 0.159289 3.029282 8 1 0 -1.507363 -1.060548 -0.226439 9 1 0 0.042481 -1.339010 -1.026546 10 1 0 -0.353272 -2.209752 0.458112 11 1 0 2.174949 -0.174927 -0.040875 12 1 0 1.876730 -1.416956 1.153520 13 6 0 -0.543758 -0.085010 2.137991 14 1 0 -1.621572 0.017532 1.987406 15 1 0 -0.377125 -1.006907 2.705189 16 1 0 -0.217958 0.751774 2.758213 17 1 0 0.035284 0.838120 0.295764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533524 0.000000 3 C 2.527172 1.542355 0.000000 4 C 3.913949 2.606193 1.530435 0.000000 5 H 4.687987 3.537265 2.170965 1.092713 0.000000 6 H 4.329946 2.866921 2.185270 1.094455 1.762696 7 H 4.203443 2.924786 2.185851 1.091370 1.760555 8 H 1.093060 2.184234 3.488366 4.761611 5.628581 9 H 1.093762 2.186696 2.751935 4.258055 4.864574 10 H 1.094319 2.174298 2.811659 4.137900 4.823981 11 H 2.829752 2.154577 1.095039 2.179776 2.476346 12 H 2.620906 2.154573 1.097421 2.124481 2.481459 13 C 2.480163 1.534393 2.567248 2.995187 4.042627 14 H 2.671872 2.174536 3.511240 4.047191 5.109358 15 H 2.767902 2.180928 2.812291 3.205334 4.121950 16 H 3.454846 2.194696 2.874718 2.735894 3.804218 17 H 2.166312 1.097509 2.150178 2.965827 3.893527 6 7 8 9 10 6 H 0.000000 7 H 1.764788 0.000000 8 H 5.032103 4.971522 0.000000 9 H 4.657241 4.765481 1.766275 0.000000 10 H 4.772339 4.240409 1.766694 1.766075 0.000000 11 H 2.592032 3.090974 3.791857 2.621842 3.283504 12 H 3.055735 2.455967 3.671975 2.850128 2.466784 13 C 3.222032 2.749968 2.733266 3.454054 2.715291 14 H 4.145897 3.815581 2.465037 3.700430 2.984647 15 H 3.722221 2.708855 3.142413 3.769908 2.548874 16 H 2.709887 2.356108 3.722260 4.331697 3.752254 17 H 2.823979 3.460779 2.501479 2.547244 3.076826 11 12 13 14 15 11 H 0.000000 12 H 1.748757 0.000000 13 C 3.485242 2.932921 0.000000 14 H 4.308658 3.871851 1.093103 0.000000 15 H 3.840071 2.766890 1.095159 1.764465 0.000000 16 H 3.797324 3.415574 1.091342 1.761643 1.766665 17 H 2.391183 3.035133 2.140388 2.506030 3.062603 16 17 16 H 0.000000 17 H 2.476942 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4333091 3.3884562 2.5792999 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6085617834 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.08D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004240 0.003997 -0.007852 Rot= 1.000000 0.000489 0.000291 0.000353 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.831298740 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002209004 0.002867100 -0.006007771 2 6 -0.002541136 -0.003492206 0.005758385 3 6 -0.001551166 -0.006203641 0.004515060 4 6 0.001242044 0.004869539 -0.004071314 5 1 0.000012860 0.000032479 -0.000077034 6 1 0.000280228 0.000244771 0.000380620 7 1 -0.000170425 -0.000224621 -0.000488701 8 1 0.000166471 0.000117141 -0.000071742 9 1 -0.000180908 -0.000453096 -0.000392404 10 1 0.000230819 0.000448943 0.000145673 11 1 0.001187036 0.001290715 0.001208055 12 1 -0.000927483 -0.000881574 -0.001809531 13 6 0.000924542 0.002332920 0.001805973 14 1 0.000142223 0.000042603 -0.000069566 15 1 0.000035142 0.000084295 -0.000103209 16 1 -0.000248648 0.000042980 0.000443273 17 1 -0.000810602 -0.001118349 -0.001165768 ------------------------------------------------------------------- Cartesian Forces: Max 0.006203641 RMS 0.002114442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005819366 RMS 0.001315537 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 50 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00270 0.00336 0.01402 0.03724 Eigenvalues --- 0.04167 0.04276 0.04431 0.04630 0.04816 Eigenvalues --- 0.05287 0.05350 0.05398 0.05549 0.07906 Eigenvalues --- 0.10494 0.12069 0.12355 0.12648 0.13014 Eigenvalues --- 0.13925 0.15023 0.15538 0.15652 0.16383 Eigenvalues --- 0.18016 0.18734 0.22495 0.27493 0.28258 Eigenvalues --- 0.29170 0.30572 0.32925 0.33440 0.33989 Eigenvalues --- 0.34323 0.34363 0.34581 0.34726 0.34796 Eigenvalues --- 0.34991 0.35131 0.35306 0.355341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.64866450D-04 EMin= 2.56722306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02258143 RMS(Int)= 0.00030090 Iteration 2 RMS(Cart)= 0.00032036 RMS(Int)= 0.00007001 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007001 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89794 0.00030 0.00000 0.00033 0.00033 2.89827 R2 2.06558 -0.00013 0.00000 0.00019 0.00019 2.06578 R3 2.06691 0.00031 0.00000 -0.00002 -0.00002 2.06689 R4 2.06796 -0.00031 0.00000 -0.00027 -0.00027 2.06770 R5 2.91463 0.00017 0.00000 0.00326 0.00326 2.91788 R6 2.89958 0.00149 0.00000 0.00057 0.00057 2.90015 R7 2.07399 -0.00035 0.00000 -0.00063 -0.00063 2.07336 R8 2.89210 0.00011 0.00000 0.00003 0.00003 2.89213 R9 2.06932 -0.00035 0.00000 -0.00011 -0.00011 2.06922 R10 2.07382 0.00034 0.00000 -0.00007 -0.00007 2.07376 R11 2.06493 0.00001 0.00000 -0.00005 -0.00005 2.06488 R12 2.06822 0.00016 0.00000 -0.00007 -0.00007 2.06815 R13 2.06239 -0.00033 0.00000 -0.00028 -0.00028 2.06211 R14 2.06566 -0.00013 0.00000 0.00002 0.00002 2.06568 R15 2.06955 -0.00012 0.00000 -0.00012 -0.00012 2.06943 R16 2.06234 0.00021 0.00000 0.00009 0.00009 2.06243 A1 1.94467 -0.00013 0.00000 0.00051 0.00051 1.94518 A2 1.94737 0.00091 0.00000 0.00043 0.00043 1.94780 A3 1.92952 -0.00073 0.00000 -0.00076 -0.00076 1.92877 A4 1.88045 -0.00031 0.00000 -0.00043 -0.00043 1.88002 A5 1.88040 0.00034 0.00000 0.00015 0.00015 1.88055 A6 1.87856 -0.00009 0.00000 0.00008 0.00008 1.87865 A7 1.92845 -0.00228 0.00000 -0.00889 -0.00912 1.91934 A8 1.88292 0.00520 0.00000 0.02852 0.02858 1.91151 A9 1.91525 -0.00248 0.00000 -0.02225 -0.02230 1.89296 A10 1.97409 -0.00114 0.00000 0.00161 0.00158 1.97567 A11 1.88300 0.00128 0.00000 0.00140 0.00122 1.88422 A12 1.87922 -0.00069 0.00000 -0.00151 -0.00133 1.87788 A13 2.02496 0.00053 0.00000 0.00457 0.00445 2.02941 A14 1.89132 0.00117 0.00000 0.00215 0.00206 1.89338 A15 1.88897 -0.00134 0.00000 -0.00184 -0.00204 1.88692 A16 1.94017 -0.00346 0.00000 -0.02554 -0.02548 1.91468 A17 1.86276 0.00316 0.00000 0.02286 0.02286 1.88562 A18 1.84669 -0.00005 0.00000 -0.00190 -0.00174 1.84495 A19 1.93035 -0.00007 0.00000 -0.00151 -0.00151 1.92884 A20 1.94847 0.00088 0.00000 0.00192 0.00192 1.95039 A21 1.95259 -0.00080 0.00000 -0.00062 -0.00062 1.95196 A22 1.87448 -0.00029 0.00000 -0.00028 -0.00028 1.87419 A23 1.87501 0.00030 0.00000 0.00061 0.00061 1.87562 A24 1.87939 -0.00002 0.00000 -0.00011 -0.00011 1.87928 A25 1.93005 -0.00024 0.00000 -0.00143 -0.00143 1.92863 A26 1.93677 -0.00019 0.00000 0.00138 0.00138 1.93815 A27 1.96015 0.00073 0.00000 0.00025 0.00025 1.96040 A28 1.87585 0.00012 0.00000 -0.00016 -0.00016 1.87569 A29 1.87624 -0.00022 0.00000 0.00005 0.00005 1.87629 A30 1.88145 -0.00021 0.00000 -0.00012 -0.00012 1.88133 D1 -3.06591 0.00059 0.00000 0.01794 0.01786 -3.04805 D2 1.05109 -0.00001 0.00000 0.00255 0.00248 1.05357 D3 -0.99167 -0.00079 0.00000 0.00030 0.00044 -0.99123 D4 -0.96324 0.00074 0.00000 0.01804 0.01797 -0.94527 D5 -3.12942 0.00013 0.00000 0.00265 0.00259 -3.12683 D6 1.11101 -0.00064 0.00000 0.00040 0.00055 1.11155 D7 1.12675 0.00073 0.00000 0.01792 0.01785 1.14459 D8 -1.03944 0.00013 0.00000 0.00253 0.00247 -1.03697 D9 -3.08219 -0.00065 0.00000 0.00028 0.00042 -3.08177 D10 -2.86234 -0.00582 0.00000 0.00000 0.00001 -2.86234 D11 1.22469 -0.00254 0.00000 0.02916 0.02918 1.25388 D12 -0.77023 -0.00239 0.00000 0.03122 0.03121 -0.73902 D13 -0.74950 -0.00155 0.00000 0.03146 0.03141 -0.71809 D14 -2.94565 0.00173 0.00000 0.06061 0.06059 -2.88507 D15 1.34261 0.00188 0.00000 0.06268 0.06261 1.40523 D16 1.32710 -0.00225 0.00000 0.03148 0.03152 1.35862 D17 -0.86905 0.00103 0.00000 0.06064 0.06069 -0.80836 D18 -2.86397 0.00118 0.00000 0.06270 0.06272 -2.80125 D19 -0.94544 0.00025 0.00000 0.00612 0.00614 -0.93929 D20 1.13459 0.00012 0.00000 0.00588 0.00591 1.14050 D21 -3.04134 0.00020 0.00000 0.00688 0.00690 -3.03444 D22 -3.08384 0.00018 0.00000 -0.00395 -0.00402 -3.08787 D23 -1.00382 0.00005 0.00000 -0.00418 -0.00426 -1.00808 D24 1.10344 0.00014 0.00000 -0.00319 -0.00327 1.10017 D25 1.12055 -0.00026 0.00000 -0.00565 -0.00560 1.11496 D26 -3.08261 -0.00039 0.00000 -0.00588 -0.00583 -3.08844 D27 -0.97535 -0.00030 0.00000 -0.00489 -0.00484 -0.98019 D28 -3.07397 0.00053 0.00000 0.00825 0.00828 -3.06569 D29 -0.98786 0.00069 0.00000 0.00815 0.00818 -0.97968 D30 1.11972 0.00073 0.00000 0.00892 0.00895 1.12867 D31 -0.90279 -0.00041 0.00000 -0.00701 -0.00693 -0.90971 D32 1.18332 -0.00025 0.00000 -0.00711 -0.00703 1.17629 D33 -2.99228 -0.00021 0.00000 -0.00634 -0.00626 -2.99854 D34 1.10296 -0.00045 0.00000 -0.00937 -0.00947 1.09349 D35 -3.09411 -0.00029 0.00000 -0.00947 -0.00958 -3.10369 D36 -0.98653 -0.00025 0.00000 -0.00870 -0.00881 -0.99534 Item Value Threshold Converged? Maximum Force 0.002589 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.081300 0.001800 NO RMS Displacement 0.022571 0.001200 NO Predicted change in Energy=-2.889804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437507 -1.255506 -0.055503 2 6 0 0.177921 -0.138640 0.796602 3 6 0 1.700427 -0.357055 0.932417 4 6 0 2.401646 0.430713 2.041466 5 1 0 3.481191 0.265862 2.004422 6 1 0 2.231758 1.507436 1.943694 7 1 0 2.058211 0.129769 3.032553 8 1 0 -1.498534 -1.074291 -0.246248 9 1 0 0.063896 -1.346348 -1.023305 10 1 0 -0.350257 -2.219421 0.454871 11 1 0 2.170251 -0.135436 -0.031502 12 1 0 1.877285 -1.425355 1.110497 13 6 0 -0.545465 -0.067018 2.148218 14 1 0 -1.623885 0.033317 2.000444 15 1 0 -0.377101 -0.977376 2.733145 16 1 0 -0.216246 0.781781 2.750124 17 1 0 0.017840 0.817947 0.283659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533696 0.000000 3 C 2.520707 1.544078 0.000000 4 C 3.911700 2.611283 1.530449 0.000000 5 H 4.681244 3.540346 2.169871 1.092688 0.000000 6 H 4.330775 2.871173 2.186623 1.094418 1.762463 7 H 4.205197 2.933771 2.185310 1.091224 1.760809 8 H 1.093161 2.184830 3.483825 4.765509 5.626650 9 H 1.093754 2.187149 2.735285 4.244507 4.841927 10 H 1.094179 2.173799 2.811007 4.136842 4.822627 11 H 2.838227 2.157579 1.094983 2.161310 2.454504 12 H 2.597435 2.154532 1.097386 2.141646 2.496363 13 C 2.506102 1.534694 2.570278 2.990751 4.042950 14 H 2.701014 2.173778 3.513421 4.045306 5.110372 15 H 2.803134 2.182138 2.818429 3.191014 4.118628 16 H 3.474340 2.195174 2.876568 2.734740 3.807005 17 H 2.149786 1.097176 2.152351 2.987032 3.906485 6 7 8 9 10 6 H 0.000000 7 H 1.764567 0.000000 8 H 5.037484 4.985051 0.000000 9 H 4.652611 4.754598 1.766075 0.000000 10 H 4.772091 4.238379 1.766757 1.766008 0.000000 11 H 2.569865 3.077551 3.793093 2.624255 3.306435 12 H 3.069386 2.479000 3.655156 2.801381 2.454044 13 C 3.199016 2.756792 2.767021 3.473696 2.745609 14 H 4.128224 3.825230 2.508014 3.727619 3.014258 15 H 3.688315 2.691869 3.184931 3.800202 2.594981 16 H 2.677617 2.382864 3.750667 4.341218 3.780655 17 H 2.851762 3.491865 2.482087 2.528724 3.064378 11 12 13 14 15 11 H 0.000000 12 H 1.747536 0.000000 13 C 3.482955 2.965074 0.000000 14 H 4.307291 3.895886 1.093112 0.000000 15 H 3.852420 2.813526 1.095097 1.764319 0.000000 16 H 3.778108 3.455821 1.091391 1.761722 1.766578 17 H 2.375108 3.028796 2.139406 2.501652 3.062539 16 17 16 H 0.000000 17 H 2.477813 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3501976 3.4002546 2.5730516 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4534693155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.04D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000628 -0.004819 0.002347 Rot= 0.999999 0.000793 0.000289 0.000680 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831582606 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445795 0.001907811 -0.002791580 2 6 -0.000488779 -0.001361039 0.002794243 3 6 -0.000634157 -0.003390846 0.002353345 4 6 0.000556178 0.002790658 -0.002363831 5 1 0.000026134 0.000001970 0.000028434 6 1 0.000041163 -0.000010735 -0.000001336 7 1 -0.000002905 -0.000003999 -0.000006860 8 1 0.000053117 0.000028476 0.000020265 9 1 0.000027385 -0.000010467 -0.000020616 10 1 0.000048949 -0.000015015 0.000014717 11 1 -0.000005628 0.000049756 0.000084141 12 1 -0.000040189 -0.000007299 -0.000038371 13 6 0.000037693 0.000039038 0.000008085 14 1 0.000001110 -0.000011654 0.000010010 15 1 -0.000028790 -0.000006225 -0.000031730 16 1 0.000004950 -0.000034560 -0.000009335 17 1 -0.000042027 0.000034130 -0.000049581 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390846 RMS 0.001016430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126792 RMS 0.000600016 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 50 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-04 DEPred=-2.89D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.0735D+00 4.5979D-01 Trust test= 9.82D-01 RLast= 1.53D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00270 0.00335 0.01445 0.03738 Eigenvalues --- 0.04158 0.04274 0.04451 0.04628 0.04822 Eigenvalues --- 0.05279 0.05351 0.05403 0.05548 0.07919 Eigenvalues --- 0.10391 0.12071 0.12353 0.12664 0.12984 Eigenvalues --- 0.13955 0.14983 0.15525 0.15654 0.16328 Eigenvalues --- 0.18007 0.18764 0.22509 0.27529 0.28255 Eigenvalues --- 0.29166 0.30588 0.32923 0.33442 0.33992 Eigenvalues --- 0.34324 0.34363 0.34581 0.34727 0.34795 Eigenvalues --- 0.34989 0.35143 0.35297 0.355331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05776836D-06 EMin= 2.57108390D-03 Quartic linear search produced a step of 0.00822. Iteration 1 RMS(Cart)= 0.00192178 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89827 -0.00008 0.00000 -0.00018 -0.00018 2.89808 R2 2.06578 -0.00005 0.00000 -0.00015 -0.00014 2.06563 R3 2.06689 0.00003 -0.00000 0.00010 0.00010 2.06699 R4 2.06770 0.00002 -0.00000 0.00006 0.00005 2.06775 R5 2.91788 0.00003 0.00003 0.00020 0.00023 2.91811 R6 2.90015 -0.00003 0.00000 -0.00013 -0.00012 2.90003 R7 2.07336 0.00006 -0.00001 0.00015 0.00014 2.07351 R8 2.89213 0.00002 0.00000 0.00000 0.00000 2.89213 R9 2.06922 -0.00007 -0.00000 -0.00019 -0.00019 2.06903 R10 2.07376 -0.00001 -0.00000 -0.00004 -0.00004 2.07372 R11 2.06488 0.00002 -0.00000 0.00008 0.00008 2.06496 R12 2.06815 -0.00002 -0.00000 -0.00006 -0.00006 2.06809 R13 2.06211 -0.00000 -0.00000 -0.00002 -0.00002 2.06209 R14 2.06568 -0.00000 0.00000 -0.00001 -0.00001 2.06567 R15 2.06943 -0.00002 -0.00000 -0.00005 -0.00005 2.06938 R16 2.06243 -0.00003 0.00000 -0.00010 -0.00010 2.06233 A1 1.94518 -0.00004 0.00000 -0.00013 -0.00013 1.94506 A2 1.94780 0.00000 0.00000 0.00002 0.00002 1.94782 A3 1.92877 -0.00003 -0.00001 -0.00029 -0.00029 1.92847 A4 1.88002 0.00002 -0.00000 0.00014 0.00014 1.88016 A5 1.88055 0.00005 0.00000 0.00042 0.00042 1.88097 A6 1.87865 0.00000 0.00000 -0.00014 -0.00014 1.87851 A7 1.91934 -0.00040 -0.00007 -0.00034 -0.00042 1.91891 A8 1.91151 0.00140 0.00023 -0.00043 -0.00020 1.91131 A9 1.89296 -0.00106 -0.00018 0.00012 -0.00007 1.89289 A10 1.97567 -0.00006 0.00001 0.00002 0.00004 1.97571 A11 1.88422 0.00003 0.00001 0.00048 0.00049 1.88470 A12 1.87788 0.00002 -0.00001 0.00020 0.00019 1.87807 A13 2.02941 0.00002 0.00004 0.00024 0.00027 2.02968 A14 1.89338 0.00008 0.00002 -0.00006 -0.00004 1.89334 A15 1.88692 -0.00008 -0.00002 -0.00033 -0.00035 1.88657 A16 1.91468 -0.00130 -0.00021 -0.00056 -0.00077 1.91391 A17 1.88562 0.00130 0.00019 0.00047 0.00066 1.88628 A18 1.84495 0.00000 -0.00001 0.00026 0.00025 1.84520 A19 1.92884 0.00003 -0.00001 0.00011 0.00010 1.92894 A20 1.95039 0.00003 0.00002 0.00009 0.00011 1.95050 A21 1.95196 -0.00002 -0.00001 0.00003 0.00003 1.95199 A22 1.87419 -0.00003 -0.00000 -0.00018 -0.00018 1.87401 A23 1.87562 -0.00001 0.00000 -0.00020 -0.00019 1.87543 A24 1.87928 0.00000 -0.00000 0.00012 0.00012 1.87939 A25 1.92863 0.00001 -0.00001 0.00001 -0.00001 1.92862 A26 1.93815 -0.00002 0.00001 -0.00025 -0.00024 1.93791 A27 1.96040 0.00001 0.00000 0.00023 0.00024 1.96064 A28 1.87569 -0.00001 -0.00000 -0.00023 -0.00023 1.87546 A29 1.87629 0.00000 0.00000 0.00010 0.00010 1.87639 A30 1.88133 0.00001 -0.00000 0.00014 0.00014 1.88147 D1 -3.04805 0.00048 0.00015 -0.00190 -0.00175 -3.04981 D2 1.05357 -0.00014 0.00002 -0.00139 -0.00137 1.05220 D3 -0.99123 -0.00034 0.00000 -0.00145 -0.00145 -0.99267 D4 -0.94527 0.00048 0.00015 -0.00180 -0.00165 -0.94693 D5 -3.12683 -0.00013 0.00002 -0.00129 -0.00127 -3.12811 D6 1.11155 -0.00033 0.00000 -0.00135 -0.00135 1.11021 D7 1.14459 0.00046 0.00015 -0.00215 -0.00201 1.14259 D8 -1.03697 -0.00015 0.00002 -0.00165 -0.00163 -1.03859 D9 -3.08177 -0.00035 0.00000 -0.00170 -0.00170 -3.08347 D10 -2.86234 -0.00313 0.00000 0.00000 -0.00000 -2.86234 D11 1.25388 -0.00147 0.00024 0.00063 0.00087 1.25474 D12 -0.73902 -0.00148 0.00026 0.00052 0.00078 -0.73824 D13 -0.71809 -0.00165 0.00026 -0.00080 -0.00055 -0.71864 D14 -2.88507 0.00000 0.00050 -0.00017 0.00032 -2.88474 D15 1.40523 0.00000 0.00051 -0.00028 0.00023 1.40546 D16 1.35862 -0.00164 0.00026 -0.00022 0.00003 1.35865 D17 -0.80836 0.00001 0.00050 0.00040 0.00090 -0.80745 D18 -2.80125 0.00001 0.00052 0.00030 0.00081 -2.80044 D19 -0.93929 0.00033 0.00005 -0.00331 -0.00326 -0.94255 D20 1.14050 0.00031 0.00005 -0.00375 -0.00370 1.13679 D21 -3.03444 0.00031 0.00006 -0.00359 -0.00353 -3.03797 D22 -3.08787 -0.00015 -0.00003 -0.00255 -0.00259 -3.09045 D23 -1.00808 -0.00017 -0.00004 -0.00300 -0.00304 -1.01111 D24 1.10017 -0.00017 -0.00003 -0.00284 -0.00287 1.09730 D25 1.11496 -0.00017 -0.00005 -0.00329 -0.00334 1.11162 D26 -3.08844 -0.00019 -0.00005 -0.00374 -0.00379 -3.09223 D27 -0.98019 -0.00018 -0.00004 -0.00358 -0.00362 -0.98381 D28 -3.06569 0.00061 0.00007 -0.00359 -0.00352 -3.06921 D29 -0.97968 0.00061 0.00007 -0.00368 -0.00361 -0.98329 D30 1.12867 0.00062 0.00007 -0.00344 -0.00336 1.12530 D31 -0.90971 -0.00034 -0.00006 -0.00396 -0.00401 -0.91373 D32 1.17629 -0.00034 -0.00006 -0.00405 -0.00410 1.17219 D33 -2.99854 -0.00033 -0.00005 -0.00381 -0.00386 -3.00240 D34 1.09349 -0.00031 -0.00008 -0.00368 -0.00376 1.08973 D35 -3.10369 -0.00031 -0.00008 -0.00377 -0.00385 -3.10754 D36 -0.99534 -0.00030 -0.00007 -0.00353 -0.00361 -0.99895 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006387 0.001800 NO RMS Displacement 0.001922 0.001200 NO Predicted change in Energy=-5.544932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437182 -1.255712 -0.055183 2 6 0 0.177608 -0.138440 0.796677 3 6 0 1.700255 -0.356751 0.932452 4 6 0 2.401858 0.431112 2.041192 5 1 0 3.481069 0.263383 2.006194 6 1 0 2.235138 1.508104 1.941303 7 1 0 2.056230 0.132753 3.032286 8 1 0 -1.498590 -1.075777 -0.244583 9 1 0 0.063348 -1.345524 -1.023591 10 1 0 -0.347654 -2.219650 0.454814 11 1 0 2.170022 -0.134445 -0.031220 12 1 0 1.876857 -1.425172 1.109917 13 6 0 -0.545824 -0.067349 2.148224 14 1 0 -1.623991 0.035555 2.000418 15 1 0 -0.379763 -0.979243 2.731364 16 1 0 -0.214847 0.779526 2.751774 17 1 0 0.016897 0.818013 0.283517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533600 0.000000 3 C 2.520355 1.544198 0.000000 4 C 3.911561 2.611608 1.530452 0.000000 5 H 4.680771 3.540797 2.169974 1.092728 0.000000 6 H 4.331966 2.873101 2.186679 1.094388 1.762352 7 H 4.204451 2.932697 2.185323 1.091212 1.760708 8 H 1.093086 2.184596 3.483535 4.765393 5.626397 9 H 1.093805 2.187117 2.735550 4.244757 4.842416 10 H 1.094207 2.173524 2.809352 4.135572 4.819891 11 H 2.838190 2.157578 1.094881 2.160671 2.455233 12 H 2.596334 2.154355 1.097363 2.142123 2.495601 13 C 2.505795 1.534628 2.570354 2.991445 4.042947 14 H 2.702107 2.173712 3.513555 4.045441 5.110145 15 H 2.800817 2.181885 2.819584 3.194190 4.120195 16 H 3.474282 2.195241 2.875530 2.733764 3.805534 17 H 2.149707 1.097252 2.152876 2.987834 3.908416 6 7 8 9 10 6 H 0.000000 7 H 1.764608 0.000000 8 H 5.039371 4.983489 0.000000 9 H 4.653006 4.754684 1.766145 0.000000 10 H 4.772485 4.237431 1.766990 1.765984 0.000000 11 H 2.567695 3.077242 3.793460 2.624802 3.304996 12 H 3.069801 2.480888 3.653818 2.801252 2.451287 13 C 3.202908 2.755411 2.765901 3.473503 2.745780 14 H 4.130953 3.823380 2.508149 3.728153 3.017263 15 H 3.694428 2.694652 3.180778 3.798709 2.592743 16 H 2.681440 2.377981 3.750773 4.341268 3.780042 17 H 2.853958 3.490586 2.482343 2.528157 3.064251 11 12 13 14 15 11 H 0.000000 12 H 1.747603 0.000000 13 C 3.482857 2.964987 0.000000 14 H 4.307086 3.896493 1.093106 0.000000 15 H 3.853175 2.814299 1.095071 1.764144 0.000000 16 H 3.777301 3.454217 1.091337 1.761736 1.766602 17 H 2.375327 3.028905 2.139544 2.500501 3.062584 16 17 16 H 0.000000 17 H 2.479411 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3501465 3.4000900 2.5730408 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4543952047 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.04D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000200 -0.000079 0.000070 Rot= 1.000000 0.000008 -0.000017 -0.000050 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831583115 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495312 0.001876805 -0.002827402 2 6 -0.000430668 -0.001328365 0.002784936 3 6 -0.000675181 -0.003268404 0.002347638 4 6 0.000575527 0.002710123 -0.002306773 5 1 0.000005000 -0.000000181 0.000001289 6 1 0.000000146 -0.000001426 0.000000315 7 1 0.000005485 -0.000002623 0.000006227 8 1 0.000007708 0.000003056 0.000002306 9 1 0.000006019 -0.000001814 0.000002245 10 1 0.000001661 -0.000004996 -0.000002871 11 1 0.000003870 0.000002567 -0.000001726 12 1 0.000002119 0.000010281 0.000003565 13 6 0.000008308 0.000016145 -0.000006211 14 1 -0.000005223 -0.000005655 0.000004053 15 1 -0.000001561 -0.000007065 0.000004240 16 1 0.000000419 -0.000004075 -0.000005547 17 1 0.000001058 0.000005627 -0.000006285 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268404 RMS 0.001001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003097999 RMS 0.000593963 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 50 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.10D-07 DEPred=-5.54D-07 R= 9.19D-01 Trust test= 9.19D-01 RLast= 1.60D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00261 0.00289 0.00336 0.01436 0.03767 Eigenvalues --- 0.04159 0.04294 0.04453 0.04629 0.04813 Eigenvalues --- 0.05254 0.05347 0.05398 0.05536 0.07950 Eigenvalues --- 0.10444 0.12072 0.12355 0.12561 0.12990 Eigenvalues --- 0.13953 0.15084 0.15473 0.15654 0.16320 Eigenvalues --- 0.18007 0.18768 0.22501 0.27490 0.28256 Eigenvalues --- 0.29198 0.30557 0.32943 0.33448 0.33962 Eigenvalues --- 0.34278 0.34348 0.34579 0.34725 0.34758 Eigenvalues --- 0.34963 0.35062 0.35303 0.355521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.98001629D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90408 0.09592 Iteration 1 RMS(Cart)= 0.00025362 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89808 0.00000 0.00002 -0.00002 -0.00001 2.89808 R2 2.06563 -0.00001 0.00001 -0.00004 -0.00002 2.06561 R3 2.06699 0.00000 -0.00001 0.00001 0.00001 2.06700 R4 2.06775 0.00000 -0.00001 0.00001 0.00001 2.06776 R5 2.91811 0.00000 -0.00002 0.00002 -0.00000 2.91811 R6 2.90003 -0.00000 0.00001 -0.00003 -0.00002 2.90001 R7 2.07351 0.00001 -0.00001 0.00004 0.00003 2.07353 R8 2.89213 -0.00000 -0.00000 -0.00000 -0.00000 2.89213 R9 2.06903 0.00000 0.00002 -0.00001 0.00001 2.06903 R10 2.07372 -0.00001 0.00000 -0.00003 -0.00003 2.07369 R11 2.06496 0.00000 -0.00001 0.00002 0.00001 2.06497 R12 2.06809 -0.00000 0.00001 -0.00001 -0.00000 2.06809 R13 2.06209 0.00000 0.00000 0.00001 0.00002 2.06211 R14 2.06567 0.00000 0.00000 0.00001 0.00001 2.06568 R15 2.06938 0.00001 0.00000 0.00002 0.00002 2.06940 R16 2.06233 -0.00001 0.00001 -0.00003 -0.00002 2.06231 A1 1.94506 -0.00001 0.00001 -0.00006 -0.00004 1.94501 A2 1.94782 -0.00000 -0.00000 -0.00004 -0.00004 1.94778 A3 1.92847 0.00001 0.00003 0.00003 0.00006 1.92853 A4 1.88016 0.00001 -0.00001 0.00005 0.00004 1.88020 A5 1.88097 0.00000 -0.00004 0.00008 0.00004 1.88101 A6 1.87851 -0.00000 0.00001 -0.00006 -0.00004 1.87847 A7 1.91891 -0.00037 0.00004 0.00009 0.00013 1.91904 A8 1.91131 0.00139 0.00002 0.00000 0.00002 1.91133 A9 1.89289 -0.00106 0.00001 -0.00008 -0.00007 1.89282 A10 1.97571 -0.00006 -0.00000 -0.00001 -0.00001 1.97570 A11 1.88470 0.00000 -0.00005 -0.00004 -0.00009 1.88462 A12 1.87807 0.00002 -0.00002 0.00003 0.00001 1.87808 A13 2.02968 -0.00000 -0.00003 -0.00005 -0.00008 2.02960 A14 1.89334 0.00005 0.00000 0.00002 0.00002 1.89336 A15 1.88657 -0.00003 0.00003 0.00005 0.00008 1.88665 A16 1.91391 -0.00123 0.00007 -0.00009 -0.00002 1.91389 A17 1.88628 0.00124 -0.00006 0.00004 -0.00002 1.88626 A18 1.84520 -0.00001 -0.00002 0.00006 0.00003 1.84523 A19 1.92894 0.00000 -0.00001 0.00001 0.00000 1.92894 A20 1.95050 -0.00000 -0.00001 0.00002 0.00001 1.95051 A21 1.95199 0.00001 -0.00000 0.00004 0.00004 1.95203 A22 1.87401 -0.00000 0.00002 -0.00003 -0.00001 1.87400 A23 1.87543 -0.00000 0.00002 -0.00007 -0.00005 1.87538 A24 1.87939 -0.00000 -0.00001 0.00002 0.00001 1.87940 A25 1.92862 0.00001 0.00000 0.00005 0.00005 1.92868 A26 1.93791 0.00000 0.00002 -0.00002 -0.00000 1.93791 A27 1.96064 -0.00001 -0.00002 -0.00000 -0.00002 1.96061 A28 1.87546 -0.00001 0.00002 -0.00008 -0.00005 1.87540 A29 1.87639 0.00000 -0.00001 0.00003 0.00002 1.87641 A30 1.88147 0.00000 -0.00001 0.00002 0.00000 1.88148 D1 -3.04981 0.00049 0.00017 0.00028 0.00045 -3.04936 D2 1.05220 -0.00014 0.00013 0.00023 0.00036 1.05256 D3 -0.99267 -0.00034 0.00014 0.00024 0.00037 -0.99230 D4 -0.94693 0.00049 0.00016 0.00027 0.00043 -0.94649 D5 -3.12811 -0.00015 0.00012 0.00022 0.00034 -3.12776 D6 1.11021 -0.00034 0.00013 0.00023 0.00036 1.11057 D7 1.14259 0.00049 0.00019 0.00020 0.00039 1.14298 D8 -1.03859 -0.00015 0.00016 0.00015 0.00030 -1.03829 D9 -3.08347 -0.00034 0.00016 0.00015 0.00032 -3.08315 D10 -2.86234 -0.00310 0.00000 0.00000 -0.00000 -2.86234 D11 1.25474 -0.00149 -0.00008 0.00015 0.00007 1.25481 D12 -0.73824 -0.00149 -0.00007 0.00005 -0.00002 -0.73827 D13 -0.71864 -0.00161 0.00005 0.00006 0.00011 -0.71853 D14 -2.88474 -0.00000 -0.00003 0.00021 0.00018 -2.88456 D15 1.40546 -0.00000 -0.00002 0.00011 0.00009 1.40555 D16 1.35865 -0.00162 -0.00000 0.00006 0.00006 1.35871 D17 -0.80745 -0.00001 -0.00009 0.00021 0.00013 -0.80732 D18 -2.80044 -0.00001 -0.00008 0.00011 0.00004 -2.80040 D19 -0.94255 0.00034 0.00031 0.00001 0.00032 -0.94223 D20 1.13679 0.00034 0.00036 -0.00007 0.00029 1.13708 D21 -3.03797 0.00034 0.00034 -0.00007 0.00027 -3.03770 D22 -3.09045 -0.00018 0.00025 -0.00010 0.00015 -3.09031 D23 -1.01111 -0.00018 0.00029 -0.00018 0.00011 -1.01100 D24 1.09730 -0.00018 0.00027 -0.00018 0.00010 1.09740 D25 1.11162 -0.00016 0.00032 -0.00007 0.00025 1.11187 D26 -3.09223 -0.00016 0.00036 -0.00014 0.00022 -3.09201 D27 -0.98381 -0.00016 0.00035 -0.00014 0.00020 -0.98360 D28 -3.06921 0.00063 0.00034 0.00006 0.00040 -3.06880 D29 -0.98329 0.00063 0.00035 0.00005 0.00039 -0.98290 D30 1.12530 0.00063 0.00032 0.00012 0.00044 1.12574 D31 -0.91373 -0.00032 0.00038 -0.00003 0.00035 -0.91337 D32 1.17219 -0.00032 0.00039 -0.00005 0.00034 1.17253 D33 -3.00240 -0.00032 0.00037 0.00002 0.00039 -3.00201 D34 1.08973 -0.00030 0.00036 0.00001 0.00037 1.09010 D35 -3.10754 -0.00031 0.00037 -0.00001 0.00036 -3.10719 D36 -0.99895 -0.00030 0.00035 0.00006 0.00040 -0.99854 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-2.765958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5442 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5346 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0951 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4435 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6021 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.4934 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7253 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7716 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6306 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9457 -DE/DX = -0.0004 ! ! A8 A(1,2,13) 109.5099 -DE/DX = 0.0014 ! ! A9 A(1,2,17) 108.4544 -DE/DX = -0.0011 ! ! A10 A(3,2,13) 113.1998 -DE/DX = -0.0001 ! ! A11 A(3,2,17) 107.9855 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.6053 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2923 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.4801 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.0926 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.6589 -DE/DX = -0.0012 ! ! A17 A(4,3,12) 108.0761 -DE/DX = 0.0012 ! ! A18 A(11,3,12) 105.7223 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5201 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7556 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8408 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3729 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.454 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6813 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.5019 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.0341 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.3363 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4557 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5092 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.8005 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.741 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) 60.2865 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -56.876 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -54.2548 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) -179.2273 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 63.6102 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 65.4654 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -59.5071 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -176.6696 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -163.9999 -DE/DX = -0.0031 ! ! D11 D(1,2,3,11) 71.8916 -DE/DX = -0.0015 ! ! D12 D(1,2,3,12) -42.2981 -DE/DX = -0.0015 ! ! D13 D(13,2,3,4) -41.175 -DE/DX = -0.0016 ! ! D14 D(13,2,3,11) -165.2835 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 80.5268 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 77.8449 -DE/DX = -0.0016 ! ! D17 D(17,2,3,11) -46.2636 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -160.4533 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.004 -DE/DX = 0.0003 ! ! D20 D(1,2,13,15) 65.1335 -DE/DX = 0.0003 ! ! D21 D(1,2,13,16) -174.0631 -DE/DX = 0.0003 ! ! D22 D(3,2,13,14) -177.07 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -57.9325 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 62.8709 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 63.6911 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) -177.1714 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -56.368 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -175.8525 -DE/DX = 0.0006 ! ! D29 D(2,3,4,6) -56.3386 -DE/DX = 0.0006 ! ! D30 D(2,3,4,7) 64.4752 -DE/DX = 0.0006 ! ! D31 D(11,3,4,5) -52.3526 -DE/DX = -0.0003 ! ! D32 D(11,3,4,6) 67.1613 -DE/DX = -0.0003 ! ! D33 D(11,3,4,7) -172.0249 -DE/DX = -0.0003 ! ! D34 D(12,3,4,5) 62.437 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) -178.0491 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -57.2354 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00916263 RMS(Int)= 0.00630207 Iteration 2 RMS(Cart)= 0.00006622 RMS(Int)= 0.00630196 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00630196 Iteration 1 RMS(Cart)= 0.00611753 RMS(Int)= 0.00421110 Iteration 2 RMS(Cart)= 0.00408565 RMS(Int)= 0.00465455 Iteration 3 RMS(Cart)= 0.00272908 RMS(Int)= 0.00535484 Iteration 4 RMS(Cart)= 0.00182314 RMS(Int)= 0.00594262 Iteration 5 RMS(Cart)= 0.00121803 RMS(Int)= 0.00637380 Iteration 6 RMS(Cart)= 0.00081380 RMS(Int)= 0.00667562 Iteration 7 RMS(Cart)= 0.00054374 RMS(Int)= 0.00688257 Iteration 8 RMS(Cart)= 0.00036331 RMS(Int)= 0.00702299 Iteration 9 RMS(Cart)= 0.00024276 RMS(Int)= 0.00711771 Iteration 10 RMS(Cart)= 0.00016221 RMS(Int)= 0.00718139 Iteration 11 RMS(Cart)= 0.00010838 RMS(Int)= 0.00722411 Iteration 12 RMS(Cart)= 0.00007242 RMS(Int)= 0.00725272 Iteration 13 RMS(Cart)= 0.00004839 RMS(Int)= 0.00727187 Iteration 14 RMS(Cart)= 0.00003234 RMS(Int)= 0.00728468 Iteration 15 RMS(Cart)= 0.00002161 RMS(Int)= 0.00729325 Iteration 16 RMS(Cart)= 0.00001444 RMS(Int)= 0.00729898 Iteration 17 RMS(Cart)= 0.00000965 RMS(Int)= 0.00730281 Iteration 18 RMS(Cart)= 0.00000645 RMS(Int)= 0.00730537 Iteration 19 RMS(Cart)= 0.00000431 RMS(Int)= 0.00730708 Iteration 20 RMS(Cart)= 0.00000288 RMS(Int)= 0.00730822 Iteration 21 RMS(Cart)= 0.00000192 RMS(Int)= 0.00730898 Iteration 22 RMS(Cart)= 0.00000129 RMS(Int)= 0.00730949 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00730983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442883 -1.263063 -0.035830 2 6 0 0.184494 -0.123979 0.777185 3 6 0 1.708554 -0.333207 0.911400 4 6 0 2.397286 0.418169 2.053148 5 1 0 3.476812 0.251046 2.025403 6 1 0 2.231989 1.497962 1.986068 7 1 0 2.040052 0.088211 3.030078 8 1 0 -1.507857 -1.089664 -0.210752 9 1 0 0.040662 -1.375878 -1.010482 10 1 0 -0.342271 -2.214011 0.496095 11 1 0 2.175220 -0.104750 -0.052348 12 1 0 1.892729 -1.400836 1.085831 13 6 0 -0.539894 -0.060957 2.128609 14 1 0 -1.618994 0.031601 1.980691 15 1 0 -0.365152 -0.971677 2.711074 16 1 0 -0.217233 0.788597 2.732887 17 1 0 0.017919 0.832814 0.266499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533659 0.000000 3 C 2.527955 1.544198 0.000000 4 C 3.906013 2.611217 1.530526 0.000000 5 H 4.680301 3.540910 2.170044 1.092738 0.000000 6 H 4.343533 2.878251 2.186797 1.094429 1.762365 7 H 4.170215 2.926370 2.185470 1.091274 1.760729 8 H 1.093085 2.184633 3.489520 4.759091 5.625372 9 H 1.093842 2.187166 2.750028 4.261234 4.865245 10 H 1.094243 2.173644 2.813500 4.105845 4.795903 11 H 2.862940 2.156730 1.094888 2.180796 2.477454 12 H 2.594647 2.154923 1.097350 2.121099 2.474030 13 C 2.477755 1.534619 2.571233 2.976959 4.030127 14 H 2.669410 2.173753 3.514121 4.035491 5.100725 15 H 2.763409 2.181886 2.818994 3.161582 4.089728 16 H 3.453407 2.195210 2.878353 2.726715 3.799403 17 H 2.167128 1.097269 2.152614 3.004235 3.923790 6 7 8 9 10 6 H 0.000000 7 H 1.764708 0.000000 8 H 5.050572 4.947527 0.000000 9 H 4.694698 4.739962 1.766182 0.000000 10 H 4.756636 4.170942 1.767025 1.766035 0.000000 11 H 2.593656 3.091416 3.815783 2.662729 3.329795 12 H 3.054268 2.453377 3.652662 2.797375 2.450361 13 C 3.183376 2.736972 2.732728 3.452530 2.709207 14 H 4.120718 3.806972 2.464145 3.698997 2.979399 15 H 3.656486 2.647665 3.139548 3.765375 2.539695 16 H 2.656996 2.382058 3.722712 4.331775 3.746269 17 H 2.881223 3.504400 2.500336 2.551376 3.076620 11 12 13 14 15 11 H 0.000000 12 H 1.747882 0.000000 13 C 3.482863 2.966533 0.000000 14 H 4.306727 3.896774 1.093117 0.000000 15 H 3.852473 2.814892 1.095085 1.764128 0.000000 16 H 3.778814 3.458085 1.091331 1.761754 1.766612 17 H 2.373739 3.029093 2.139494 2.501975 3.062495 16 17 16 H 0.000000 17 H 2.477967 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.4168726 3.3991140 2.5855627 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6434236316 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.07D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004145 0.004084 -0.007746 Rot= 1.000000 0.000496 0.000291 0.000364 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.830600383 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002170249 0.003005732 -0.006518682 2 6 -0.002529457 -0.003519380 0.006292691 3 6 -0.001552017 -0.006985696 0.004527095 4 6 0.001283794 0.005487541 -0.004129130 5 1 0.000015161 0.000029027 -0.000068991 6 1 0.000286812 0.000213794 0.000386773 7 1 -0.000170160 -0.000196689 -0.000486803 8 1 0.000157993 0.000108619 -0.000069248 9 1 -0.000184688 -0.000458906 -0.000372133 10 1 0.000228620 0.000449646 0.000128258 11 1 0.001176668 0.001248880 0.001278694 12 1 -0.000905135 -0.000810644 -0.001871922 13 6 0.000907312 0.002397787 0.001771560 14 1 0.000141140 0.000046403 -0.000066711 15 1 0.000021856 0.000093192 -0.000114669 16 1 -0.000235590 0.000051994 0.000451666 17 1 -0.000812559 -0.001161301 -0.001138448 ------------------------------------------------------------------- Cartesian Forces: Max 0.006985696 RMS 0.002254862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006249405 RMS 0.001387278 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 51 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00289 0.00336 0.01433 0.03759 Eigenvalues --- 0.04170 0.04289 0.04435 0.04628 0.04807 Eigenvalues --- 0.05256 0.05350 0.05396 0.05537 0.07947 Eigenvalues --- 0.10476 0.12071 0.12359 0.12559 0.13008 Eigenvalues --- 0.13922 0.15081 0.15479 0.15650 0.16322 Eigenvalues --- 0.18022 0.18730 0.22483 0.27484 0.28258 Eigenvalues --- 0.29204 0.30553 0.32945 0.33445 0.33962 Eigenvalues --- 0.34278 0.34348 0.34580 0.34724 0.34759 Eigenvalues --- 0.34962 0.35058 0.35302 0.355491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.67437414D-04 EMin= 2.60947116D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02170387 RMS(Int)= 0.00028998 Iteration 2 RMS(Cart)= 0.00030793 RMS(Int)= 0.00006907 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006907 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89819 0.00035 0.00000 0.00011 0.00011 2.89830 R2 2.06563 -0.00013 0.00000 -0.00013 -0.00013 2.06550 R3 2.06706 0.00030 0.00000 0.00013 0.00013 2.06719 R4 2.06782 -0.00031 0.00000 -0.00012 -0.00012 2.06770 R5 2.91811 0.00024 0.00000 0.00370 0.00370 2.92182 R6 2.90001 0.00151 0.00000 0.00046 0.00046 2.90047 R7 2.07354 -0.00036 0.00000 -0.00028 -0.00028 2.07326 R8 2.89227 0.00015 0.00000 0.00011 0.00011 2.89238 R9 2.06904 -0.00036 0.00000 -0.00036 -0.00036 2.06868 R10 2.07369 0.00034 0.00000 -0.00024 -0.00024 2.07345 R11 2.06498 0.00001 0.00000 0.00014 0.00014 2.06511 R12 2.06817 0.00014 0.00000 -0.00019 -0.00019 2.06798 R13 2.06221 -0.00032 0.00000 -0.00022 -0.00022 2.06199 R14 2.06569 -0.00013 0.00000 0.00006 0.00006 2.06575 R15 2.06941 -0.00014 0.00000 -0.00010 -0.00010 2.06931 R16 2.06232 0.00022 0.00000 -0.00012 -0.00012 2.06219 A1 1.94504 -0.00013 0.00000 0.00011 0.00011 1.94515 A2 1.94778 0.00091 0.00000 0.00034 0.00034 1.94812 A3 1.92853 -0.00073 0.00000 -0.00079 -0.00079 1.92774 A4 1.88017 -0.00030 0.00000 -0.00006 -0.00006 1.88011 A5 1.88098 0.00034 0.00000 0.00085 0.00085 1.88183 A6 1.87850 -0.00009 0.00000 -0.00043 -0.00043 1.87807 A7 1.92749 -0.00229 0.00000 -0.00844 -0.00865 1.91884 A8 1.87994 0.00540 0.00000 0.02809 0.02815 1.90809 A9 1.91645 -0.00264 0.00000 -0.02234 -0.02238 1.89407 A10 1.97675 -0.00116 0.00000 0.00126 0.00123 1.97799 A11 1.88434 0.00127 0.00000 0.00175 0.00157 1.88591 A12 1.87799 -0.00069 0.00000 -0.00143 -0.00126 1.87673 A13 2.02912 0.00057 0.00000 0.00465 0.00453 2.03365 A14 1.89219 0.00118 0.00000 0.00264 0.00255 1.89473 A15 1.88734 -0.00135 0.00000 -0.00214 -0.00235 1.88500 A16 1.94164 -0.00364 0.00000 -0.02616 -0.02610 1.91554 A17 1.85826 0.00332 0.00000 0.02296 0.02296 1.88123 A18 1.84563 -0.00006 0.00000 -0.00151 -0.00135 1.84429 A19 1.92894 -0.00007 0.00000 -0.00143 -0.00143 1.92751 A20 1.95053 0.00088 0.00000 0.00221 0.00221 1.95274 A21 1.95204 -0.00079 0.00000 -0.00037 -0.00037 1.95167 A22 1.87397 -0.00029 0.00000 -0.00060 -0.00060 1.87337 A23 1.87537 0.00029 0.00000 0.00002 0.00002 1.87539 A24 1.87942 -0.00002 0.00000 0.00011 0.00011 1.87953 A25 1.92868 -0.00024 0.00000 -0.00109 -0.00109 1.92759 A26 1.93791 -0.00019 0.00000 0.00103 0.00103 1.93894 A27 1.96061 0.00072 0.00000 0.00041 0.00041 1.96102 A28 1.87540 0.00011 0.00000 -0.00083 -0.00083 1.87458 A29 1.87641 -0.00022 0.00000 0.00033 0.00033 1.87674 A30 1.88148 -0.00022 0.00000 0.00009 0.00009 1.88156 D1 -3.06049 0.00065 0.00000 0.01554 0.01546 -3.04503 D2 1.05581 -0.00004 0.00000 0.00062 0.00056 1.05637 D3 -0.98445 -0.00084 0.00000 -0.00148 -0.00134 -0.98579 D4 -0.95764 0.00080 0.00000 0.01577 0.01570 -0.94194 D5 -3.12452 0.00011 0.00000 0.00086 0.00079 -3.12373 D6 1.11841 -0.00069 0.00000 -0.00125 -0.00111 1.11730 D7 1.13186 0.00079 0.00000 0.01492 0.01485 1.14671 D8 -1.03502 0.00011 0.00000 0.00001 -0.00006 -1.03508 D9 -3.07528 -0.00070 0.00000 -0.00209 -0.00196 -3.07723 D10 -2.79253 -0.00625 0.00000 0.00000 0.00000 -2.79253 D11 1.28858 -0.00276 0.00000 0.02964 0.02967 1.31825 D12 -0.70472 -0.00260 0.00000 0.03117 0.03115 -0.67356 D13 -0.68240 -0.00175 0.00000 0.03099 0.03094 -0.65146 D14 -2.88447 0.00174 0.00000 0.06063 0.06060 -2.82386 D15 1.40542 0.00190 0.00000 0.06215 0.06209 1.46751 D16 1.39519 -0.00247 0.00000 0.03114 0.03118 1.42637 D17 -0.80688 0.00102 0.00000 0.06078 0.06084 -0.74604 D18 -2.80018 0.00118 0.00000 0.06231 0.06233 -2.73785 D19 -0.94966 0.00031 0.00000 0.00305 0.00307 -0.94659 D20 1.12964 0.00018 0.00000 0.00198 0.00200 1.13164 D21 -3.04514 0.00027 0.00000 0.00311 0.00313 -3.04201 D22 -3.08646 0.00013 0.00000 -0.00707 -0.00714 -3.09360 D23 -1.00716 -0.00000 0.00000 -0.00814 -0.00821 -1.01537 D24 1.10125 0.00009 0.00000 -0.00701 -0.00708 1.09416 D25 1.11548 -0.00029 0.00000 -0.00905 -0.00900 1.10649 D26 -3.08839 -0.00042 0.00000 -0.01012 -0.01007 -3.09846 D27 -0.97999 -0.00033 0.00000 -0.00899 -0.00894 -0.98893 D28 -3.08294 0.00061 0.00000 0.00498 0.00501 -3.07793 D29 -0.99707 0.00077 0.00000 0.00472 0.00475 -0.99232 D30 1.11162 0.00081 0.00000 0.00616 0.00619 1.11781 D31 -0.90592 -0.00046 0.00000 -0.01034 -0.01025 -0.91617 D32 1.17995 -0.00030 0.00000 -0.01060 -0.01052 1.16944 D33 -2.99455 -0.00026 0.00000 -0.00916 -0.00907 -3.00362 D34 1.09679 -0.00050 0.00000 -0.01237 -0.01248 1.08431 D35 -3.10053 -0.00034 0.00000 -0.01263 -0.01274 -3.11327 D36 -0.99185 -0.00030 0.00000 -0.01119 -0.01130 -1.00314 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.080184 0.001800 NO RMS Displacement 0.021692 0.001200 NO Predicted change in Energy=-2.903922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436229 -1.273182 -0.039449 2 6 0 0.174912 -0.132671 0.783973 3 6 0 1.702495 -0.334473 0.911928 4 6 0 2.396326 0.407441 2.056850 5 1 0 3.476564 0.247236 2.016173 6 1 0 2.224666 1.487049 2.006565 7 1 0 2.050759 0.061863 3.032445 8 1 0 -1.499591 -1.104715 -0.228020 9 1 0 0.060540 -1.382122 -1.007950 10 1 0 -0.337005 -2.224340 0.492231 11 1 0 2.170472 -0.065606 -0.040477 12 1 0 1.893023 -1.406999 1.043400 13 6 0 -0.541948 -0.043208 2.138194 14 1 0 -1.621436 0.050036 1.993338 15 1 0 -0.368304 -0.943903 2.736270 16 1 0 -0.213733 0.815863 2.725674 17 1 0 -0.000078 0.812114 0.254412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533716 0.000000 3 C 2.521991 1.546159 0.000000 4 C 3.904143 2.616604 1.530582 0.000000 5 H 4.674100 3.544511 2.169116 1.092810 0.000000 6 H 4.345736 2.884392 2.188341 1.094326 1.761953 7 H 4.171809 2.934668 2.185169 1.091159 1.760708 8 H 1.093013 2.184710 3.485127 4.762921 5.623726 9 H 1.093911 2.187509 2.734871 4.248697 4.844517 10 H 1.094180 2.173074 2.811993 4.104315 4.793162 11 H 2.872827 2.160203 1.094700 2.161842 2.456330 12 H 2.572137 2.154790 1.097223 2.138361 2.488048 13 C 2.503227 1.534864 2.574119 2.973744 4.030842 14 H 2.699601 2.173203 3.516506 4.034128 5.101864 15 H 2.796007 2.182806 2.826275 3.151336 4.089054 16 H 3.472682 2.195669 2.878345 2.725168 3.800660 17 H 2.150591 1.097121 2.155398 3.025771 3.938265 6 7 8 9 10 6 H 0.000000 7 H 1.764604 0.000000 8 H 5.057737 4.959488 0.000000 9 H 4.690724 4.729784 1.766142 0.000000 10 H 4.757077 4.169033 1.767463 1.765762 0.000000 11 H 2.569836 3.077894 3.818937 2.668526 3.351321 12 H 3.068093 2.477648 3.635618 2.750754 2.438208 13 C 3.164359 2.744605 2.764570 3.471874 2.740170 14 H 4.105811 3.816399 2.506537 3.726641 3.012619 15 H 3.628428 2.636503 3.176899 3.794091 2.583836 16 H 2.629334 2.406355 3.750515 4.341234 3.774427 17 H 2.911196 3.533592 2.481031 2.532174 3.064332 11 12 13 14 15 11 H 0.000000 12 H 1.746741 0.000000 13 C 3.479128 2.997930 0.000000 14 H 4.304456 3.921321 1.093148 0.000000 15 H 3.863562 2.862493 1.095033 1.763577 0.000000 16 H 3.756728 3.494221 1.091266 1.761941 1.766573 17 H 2.359796 3.021721 2.138652 2.496683 3.062482 16 17 16 H 0.000000 17 H 2.480483 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3362173 3.4093013 2.5789569 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4811201733 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.03D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000810 -0.004970 0.002297 Rot= 0.999999 0.000802 0.000269 0.000636 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830889995 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652928 0.002037464 -0.003294133 2 6 -0.000522517 -0.001312780 0.003301948 3 6 -0.000711290 -0.003968069 0.002496507 4 6 0.000701190 0.003218106 -0.002445089 5 1 -0.000021241 -0.000004744 -0.000008274 6 1 0.000000432 -0.000005357 -0.000007702 7 1 -0.000026747 0.000016797 -0.000015164 8 1 -0.000048549 -0.000021879 -0.000009511 9 1 -0.000024852 0.000020195 0.000004983 10 1 -0.000018315 0.000025873 0.000012718 11 1 0.000011138 0.000037969 0.000011857 12 1 0.000019304 -0.000022810 -0.000069767 13 6 -0.000037293 -0.000022449 0.000025206 14 1 0.000016436 0.000035446 -0.000016669 15 1 0.000007682 0.000026361 -0.000018773 16 1 0.000002349 0.000022003 0.000031922 17 1 -0.000000655 -0.000082127 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968069 RMS 0.001151867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003539630 RMS 0.000678940 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 51 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.90D-04 DEPred=-2.90D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.0735D+00 4.6024D-01 Trust test= 9.97D-01 RLast= 1.53D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00289 0.00336 0.01444 0.03767 Eigenvalues --- 0.04161 0.04290 0.04453 0.04626 0.04807 Eigenvalues --- 0.05257 0.05347 0.05398 0.05538 0.07965 Eigenvalues --- 0.10436 0.12072 0.12356 0.12549 0.12990 Eigenvalues --- 0.13948 0.15066 0.15484 0.15650 0.16319 Eigenvalues --- 0.17987 0.18766 0.22500 0.27504 0.28244 Eigenvalues --- 0.29199 0.30545 0.32937 0.33447 0.33960 Eigenvalues --- 0.34278 0.34348 0.34579 0.34726 0.34760 Eigenvalues --- 0.34965 0.35059 0.35303 0.355501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.19445770D-07 EMin= 2.61026297D-03 Quartic linear search produced a step of 0.02508. Iteration 1 RMS(Cart)= 0.00134677 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89830 0.00001 0.00000 0.00002 0.00002 2.89832 R2 2.06550 0.00005 -0.00000 0.00013 0.00013 2.06562 R3 2.06719 -0.00002 0.00000 -0.00007 -0.00007 2.06712 R4 2.06770 -0.00002 -0.00000 -0.00003 -0.00003 2.06767 R5 2.92182 0.00006 0.00009 0.00023 0.00032 2.92213 R6 2.90047 0.00003 0.00001 -0.00009 -0.00008 2.90040 R7 2.07326 -0.00007 -0.00001 -0.00016 -0.00017 2.07309 R8 2.89238 0.00001 0.00000 -0.00002 -0.00002 2.89237 R9 2.06868 0.00000 -0.00001 0.00007 0.00006 2.06874 R10 2.07345 0.00002 -0.00001 -0.00001 -0.00001 2.07344 R11 2.06511 -0.00002 0.00000 -0.00005 -0.00004 2.06507 R12 2.06798 -0.00000 -0.00000 -0.00003 -0.00004 2.06794 R13 2.06199 -0.00001 -0.00001 -0.00000 -0.00001 2.06198 R14 2.06575 -0.00001 0.00000 -0.00002 -0.00002 2.06573 R15 2.06931 -0.00003 -0.00000 -0.00007 -0.00007 2.06924 R16 2.06219 0.00003 -0.00000 0.00007 0.00007 2.06226 A1 1.94515 0.00004 0.00000 0.00017 0.00018 1.94532 A2 1.94812 -0.00000 0.00001 -0.00013 -0.00012 1.94800 A3 1.92774 -0.00002 -0.00002 -0.00002 -0.00004 1.92770 A4 1.88011 -0.00002 -0.00000 -0.00006 -0.00006 1.88006 A5 1.88183 -0.00002 0.00002 -0.00024 -0.00022 1.88161 A6 1.87807 0.00002 -0.00001 0.00027 0.00026 1.87833 A7 1.91884 -0.00048 -0.00022 -0.00007 -0.00029 1.91854 A8 1.90809 0.00162 0.00071 -0.00014 0.00057 1.90866 A9 1.89407 -0.00120 -0.00056 -0.00005 -0.00061 1.89346 A10 1.97799 -0.00003 0.00003 0.00057 0.00060 1.97859 A11 1.88591 0.00002 0.00004 -0.00025 -0.00021 1.88570 A12 1.87673 -0.00001 -0.00003 -0.00009 -0.00012 1.87662 A13 2.03365 0.00003 0.00011 0.00013 0.00024 2.03389 A14 1.89473 0.00006 0.00006 -0.00037 -0.00031 1.89442 A15 1.88500 -0.00005 -0.00006 0.00040 0.00034 1.88533 A16 1.91554 -0.00142 -0.00065 -0.00012 -0.00077 1.91477 A17 1.88123 0.00143 0.00058 0.00013 0.00070 1.88193 A18 1.84429 -0.00002 -0.00003 -0.00018 -0.00020 1.84408 A19 1.92751 -0.00001 -0.00004 -0.00005 -0.00008 1.92742 A20 1.95274 -0.00001 0.00006 -0.00025 -0.00019 1.95255 A21 1.95167 -0.00001 -0.00001 0.00012 0.00011 1.95178 A22 1.87337 0.00001 -0.00002 0.00009 0.00008 1.87344 A23 1.87539 0.00002 0.00000 0.00015 0.00015 1.87554 A24 1.87953 0.00000 0.00000 -0.00005 -0.00005 1.87948 A25 1.92759 -0.00003 -0.00003 -0.00023 -0.00026 1.92733 A26 1.93894 -0.00001 0.00003 0.00010 0.00013 1.93907 A27 1.96102 0.00002 0.00001 0.00005 0.00006 1.96108 A28 1.87458 0.00003 -0.00002 0.00025 0.00023 1.87480 A29 1.87674 -0.00001 0.00001 -0.00014 -0.00013 1.87661 A30 1.88156 -0.00001 0.00000 -0.00002 -0.00002 1.88155 D1 -3.04503 0.00056 0.00039 -0.00118 -0.00079 -3.04582 D2 1.05637 -0.00019 0.00001 -0.00176 -0.00174 1.05462 D3 -0.98579 -0.00040 -0.00003 -0.00154 -0.00157 -0.98736 D4 -0.94194 0.00056 0.00039 -0.00122 -0.00082 -0.94277 D5 -3.12373 -0.00019 0.00002 -0.00179 -0.00178 -3.12551 D6 1.11730 -0.00040 -0.00003 -0.00158 -0.00161 1.11569 D7 1.14671 0.00058 0.00037 -0.00097 -0.00060 1.14611 D8 -1.03508 -0.00017 -0.00000 -0.00155 -0.00155 -1.03663 D9 -3.07723 -0.00039 -0.00005 -0.00134 -0.00138 -3.07862 D10 -2.79253 -0.00354 0.00000 0.00000 0.00000 -2.79253 D11 1.31825 -0.00170 0.00074 0.00038 0.00112 1.31938 D12 -0.67356 -0.00168 0.00078 0.00057 0.00135 -0.67221 D13 -0.65146 -0.00181 0.00078 0.00017 0.00095 -0.65051 D14 -2.82386 0.00003 0.00152 0.00055 0.00207 -2.82179 D15 1.46751 0.00004 0.00156 0.00074 0.00230 1.46981 D16 1.42637 -0.00183 0.00078 0.00024 0.00103 1.42740 D17 -0.74604 0.00001 0.00153 0.00062 0.00215 -0.74389 D18 -2.73785 0.00003 0.00156 0.00081 0.00238 -2.73547 D19 -0.94659 0.00036 0.00008 -0.00226 -0.00218 -0.94877 D20 1.13164 0.00037 0.00005 -0.00204 -0.00198 1.12966 D21 -3.04201 0.00037 0.00008 -0.00196 -0.00188 -3.04389 D22 -3.09360 -0.00020 -0.00018 -0.00247 -0.00265 -3.09625 D23 -1.01537 -0.00019 -0.00021 -0.00224 -0.00245 -1.01782 D24 1.09416 -0.00019 -0.00018 -0.00216 -0.00234 1.09182 D25 1.10649 -0.00020 -0.00023 -0.00245 -0.00267 1.10382 D26 -3.09846 -0.00019 -0.00025 -0.00222 -0.00247 -3.10094 D27 -0.98893 -0.00019 -0.00022 -0.00214 -0.00236 -0.99129 D28 -3.07793 0.00072 0.00013 -0.00229 -0.00217 -3.08009 D29 -0.99232 0.00072 0.00012 -0.00237 -0.00225 -0.99457 D30 1.11781 0.00071 0.00016 -0.00253 -0.00237 1.11544 D31 -0.91617 -0.00037 -0.00026 -0.00280 -0.00306 -0.91923 D32 1.16944 -0.00037 -0.00026 -0.00288 -0.00315 1.16629 D33 -3.00362 -0.00038 -0.00023 -0.00304 -0.00326 -3.00689 D34 1.08431 -0.00036 -0.00031 -0.00300 -0.00332 1.08099 D35 -3.11327 -0.00036 -0.00032 -0.00308 -0.00341 -3.11668 D36 -1.00314 -0.00037 -0.00028 -0.00324 -0.00352 -1.00667 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004756 0.001800 NO RMS Displacement 0.001347 0.001200 NO Predicted change in Energy=-4.806101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435860 -1.273707 -0.039268 2 6 0 0.174626 -0.133063 0.784476 3 6 0 1.702493 -0.334304 0.911961 4 6 0 2.396639 0.407318 2.056869 5 1 0 3.476651 0.245584 2.016854 6 1 0 2.226426 1.487091 2.005645 7 1 0 2.049949 0.062986 3.032501 8 1 0 -1.499608 -1.106424 -0.227096 9 1 0 0.060390 -1.381355 -1.008137 10 1 0 -0.335388 -2.225038 0.491832 11 1 0 2.169924 -0.063700 -0.040257 12 1 0 1.893955 -1.406880 1.041598 13 6 0 -0.542525 -0.042978 2.138456 14 1 0 -1.621727 0.052508 1.992990 15 1 0 -0.370821 -0.944207 2.736214 16 1 0 -0.213052 0.815269 2.726507 17 1 0 -0.000642 0.811282 0.254410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533727 0.000000 3 C 2.521878 1.546327 0.000000 4 C 3.904189 2.616933 1.530574 0.000000 5 H 4.673717 3.544785 2.169031 1.092788 0.000000 6 H 4.346429 2.885488 2.188180 1.094306 1.761968 7 H 4.171542 2.934091 2.185236 1.091154 1.760784 8 H 1.093080 2.184896 3.485265 4.763261 5.623735 9 H 1.093873 2.187406 2.734885 4.248726 4.844414 10 H 1.094163 2.173043 2.811466 4.103975 4.791796 11 H 2.873018 2.160141 1.094732 2.161295 2.456603 12 H 2.571779 2.155183 1.097216 2.138874 2.487305 13 C 2.503708 1.534824 2.574736 2.974577 4.031356 14 H 2.700963 2.172977 3.516914 4.034506 5.102089 15 H 2.795730 2.182831 2.828164 3.153881 4.090980 16 H 3.473179 2.195703 2.878090 2.724945 3.800271 17 H 2.150080 1.097030 2.155321 3.026384 3.939263 6 7 8 9 10 6 H 0.000000 7 H 1.764555 0.000000 8 H 5.059129 4.959017 0.000000 9 H 4.690691 4.729823 1.766127 0.000000 10 H 4.757565 4.168919 1.767361 1.765885 0.000000 11 H 2.567852 3.077708 3.819378 2.668921 3.351282 12 H 3.068386 2.479624 3.635400 2.750278 2.437539 13 C 3.166361 2.744352 2.764554 3.472147 2.741471 14 H 4.106881 3.816006 2.507353 3.727230 3.015851 15 H 3.631891 2.638626 3.175167 3.794366 2.584383 16 H 2.630977 2.404316 3.751253 4.341369 3.775209 17 H 2.912623 3.533081 2.481198 2.530890 3.063929 11 12 13 14 15 11 H 0.000000 12 H 1.746625 0.000000 13 C 3.479167 2.999961 0.000000 14 H 4.303977 3.923644 1.093140 0.000000 15 H 3.865161 2.866183 1.094994 1.763686 0.000000 16 H 3.755815 3.495188 1.091303 1.761879 1.766562 17 H 2.358767 3.021490 2.138463 2.495258 3.062372 16 17 16 H 0.000000 17 H 2.481208 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3333222 3.4091076 2.5783739 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4701850470 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.03D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000054 -0.000328 0.000188 Rot= 1.000000 0.000032 0.000001 -0.000016 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.830890498 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560686 0.002027914 -0.003212386 2 6 -0.000448297 -0.001308946 0.003217932 3 6 -0.000707694 -0.003879665 0.002414808 4 6 0.000642399 0.003160940 -0.002418792 5 1 -0.000009419 0.000001666 -0.000004150 6 1 -0.000004947 0.000005004 -0.000000697 7 1 -0.000008514 0.000001442 -0.000005157 8 1 -0.000011497 -0.000004235 -0.000003685 9 1 -0.000007974 0.000002306 -0.000000503 10 1 -0.000006132 0.000004102 0.000002504 11 1 -0.000008264 -0.000002201 -0.000000563 12 1 0.000005643 -0.000005963 -0.000002212 13 6 -0.000016528 -0.000019298 0.000004631 14 1 0.000006733 0.000007790 -0.000002231 15 1 0.000006572 0.000007981 -0.000002209 16 1 0.000002393 0.000008157 0.000006185 17 1 0.000004842 -0.000006993 0.000006525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003879665 RMS 0.001125952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003468059 RMS 0.000664921 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 51 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.03D-07 DEPred=-4.81D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.32D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00261 0.00287 0.00338 0.01427 0.03764 Eigenvalues --- 0.04155 0.04294 0.04455 0.04626 0.04786 Eigenvalues --- 0.05219 0.05348 0.05394 0.05530 0.07966 Eigenvalues --- 0.10523 0.12072 0.12356 0.12456 0.13034 Eigenvalues --- 0.13813 0.15055 0.15466 0.15638 0.16317 Eigenvalues --- 0.17969 0.18768 0.22489 0.27550 0.28220 Eigenvalues --- 0.29191 0.30534 0.32870 0.33401 0.33958 Eigenvalues --- 0.34220 0.34348 0.34580 0.34666 0.34737 Eigenvalues --- 0.34933 0.35043 0.35310 0.355501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.37760570D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03122 -0.03122 Iteration 1 RMS(Cart)= 0.00007382 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89832 0.00000 0.00000 -0.00000 -0.00000 2.89832 R2 2.06562 0.00001 0.00000 0.00003 0.00004 2.06566 R3 2.06712 -0.00000 -0.00000 -0.00001 -0.00001 2.06711 R4 2.06767 -0.00000 -0.00000 -0.00001 -0.00001 2.06766 R5 2.92213 0.00000 0.00001 0.00002 0.00003 2.92216 R6 2.90040 0.00001 -0.00000 0.00002 0.00002 2.90042 R7 2.07309 -0.00001 -0.00001 -0.00003 -0.00003 2.07305 R8 2.89237 0.00000 -0.00000 0.00001 0.00001 2.89237 R9 2.06874 -0.00000 0.00000 -0.00001 -0.00001 2.06873 R10 2.07344 0.00001 -0.00000 0.00002 0.00002 2.07346 R11 2.06507 -0.00001 -0.00000 -0.00003 -0.00003 2.06504 R12 2.06794 0.00001 -0.00000 0.00002 0.00002 2.06795 R13 2.06198 -0.00000 -0.00000 -0.00001 -0.00001 2.06198 R14 2.06573 -0.00001 -0.00000 -0.00002 -0.00002 2.06572 R15 2.06924 -0.00001 -0.00000 -0.00002 -0.00002 2.06922 R16 2.06226 0.00001 0.00000 0.00003 0.00003 2.06229 A1 1.94532 0.00001 0.00001 0.00003 0.00004 1.94536 A2 1.94800 0.00000 -0.00000 0.00004 0.00003 1.94803 A3 1.92770 -0.00000 -0.00000 -0.00001 -0.00002 1.92768 A4 1.88006 -0.00001 -0.00000 -0.00005 -0.00005 1.88001 A5 1.88161 -0.00000 -0.00001 -0.00006 -0.00007 1.88154 A6 1.87833 0.00000 0.00001 0.00005 0.00006 1.87839 A7 1.91854 -0.00043 -0.00001 -0.00001 -0.00002 1.91853 A8 1.90866 0.00157 0.00002 0.00003 0.00005 1.90870 A9 1.89346 -0.00118 -0.00002 0.00004 0.00002 1.89348 A10 1.97859 -0.00006 0.00002 0.00001 0.00003 1.97862 A11 1.88570 0.00001 -0.00001 -0.00004 -0.00005 1.88565 A12 1.87662 0.00001 -0.00000 -0.00002 -0.00003 1.87659 A13 2.03389 -0.00000 0.00001 -0.00006 -0.00005 2.03384 A14 1.89442 0.00005 -0.00001 -0.00005 -0.00006 1.89436 A15 1.88533 -0.00003 0.00001 0.00006 0.00007 1.88540 A16 1.91477 -0.00136 -0.00002 0.00007 0.00004 1.91481 A17 1.88193 0.00139 0.00002 0.00000 0.00002 1.88196 A18 1.84408 -0.00002 -0.00001 -0.00001 -0.00002 1.84406 A19 1.92742 -0.00000 -0.00000 0.00003 0.00002 1.92745 A20 1.95255 -0.00000 -0.00001 -0.00003 -0.00004 1.95251 A21 1.95178 -0.00001 0.00000 -0.00008 -0.00007 1.95170 A22 1.87344 0.00000 0.00000 0.00004 0.00004 1.87348 A23 1.87554 0.00001 0.00000 0.00008 0.00008 1.87562 A24 1.87948 0.00000 -0.00000 -0.00002 -0.00002 1.87946 A25 1.92733 -0.00000 -0.00001 -0.00002 -0.00003 1.92730 A26 1.93907 -0.00000 0.00000 0.00001 0.00001 1.93908 A27 1.96108 0.00000 0.00000 -0.00003 -0.00002 1.96106 A28 1.87480 0.00001 0.00001 0.00009 0.00010 1.87490 A29 1.87661 -0.00000 -0.00000 -0.00003 -0.00003 1.87658 A30 1.88155 -0.00000 -0.00000 -0.00002 -0.00002 1.88153 D1 -3.04582 0.00055 -0.00002 -0.00002 -0.00005 -3.04587 D2 1.05462 -0.00017 -0.00005 -0.00005 -0.00011 1.05452 D3 -0.98736 -0.00038 -0.00005 -0.00006 -0.00011 -0.98747 D4 -0.94277 0.00055 -0.00003 -0.00003 -0.00006 -0.94283 D5 -3.12551 -0.00017 -0.00006 -0.00006 -0.00012 -3.12563 D6 1.11569 -0.00038 -0.00005 -0.00007 -0.00012 1.11557 D7 1.14611 0.00055 -0.00002 0.00004 0.00003 1.14614 D8 -1.03663 -0.00016 -0.00005 0.00002 -0.00003 -1.03666 D9 -3.07862 -0.00038 -0.00004 0.00001 -0.00004 -3.07865 D10 -2.79253 -0.00347 0.00000 0.00000 -0.00000 -2.79253 D11 1.31938 -0.00168 0.00004 -0.00001 0.00003 1.31941 D12 -0.67221 -0.00167 0.00004 0.00001 0.00005 -0.67216 D13 -0.65051 -0.00180 0.00003 0.00003 0.00007 -0.65044 D14 -2.82179 -0.00000 0.00006 0.00003 0.00010 -2.82169 D15 1.46981 0.00000 0.00007 0.00004 0.00012 1.46992 D16 1.42740 -0.00181 0.00003 -0.00002 0.00002 1.42741 D17 -0.74389 -0.00002 0.00007 -0.00002 0.00005 -0.74384 D18 -2.73547 -0.00001 0.00007 -0.00001 0.00007 -2.73541 D19 -0.94877 0.00037 -0.00007 -0.00000 -0.00007 -0.94885 D20 1.12966 0.00037 -0.00006 0.00010 0.00004 1.12970 D21 -3.04389 0.00037 -0.00006 0.00006 0.00001 -3.04388 D22 -3.09625 -0.00020 -0.00008 -0.00002 -0.00010 -3.09635 D23 -1.01782 -0.00019 -0.00008 0.00008 0.00001 -1.01781 D24 1.09182 -0.00019 -0.00007 0.00005 -0.00003 1.09180 D25 1.10382 -0.00018 -0.00008 0.00004 -0.00004 1.10378 D26 -3.10094 -0.00018 -0.00008 0.00015 0.00007 -3.10087 D27 -0.99129 -0.00018 -0.00007 0.00011 0.00004 -0.99126 D28 -3.08009 0.00071 -0.00007 0.00002 -0.00005 -3.08014 D29 -0.99457 0.00071 -0.00007 0.00006 -0.00001 -0.99458 D30 1.11544 0.00071 -0.00007 -0.00005 -0.00012 1.11531 D31 -0.91923 -0.00037 -0.00010 -0.00004 -0.00014 -0.91936 D32 1.16629 -0.00037 -0.00010 0.00000 -0.00010 1.16619 D33 -3.00689 -0.00037 -0.00010 -0.00011 -0.00021 -3.00710 D34 1.08099 -0.00034 -0.00010 -0.00002 -0.00012 1.08087 D35 -3.11668 -0.00034 -0.00011 0.00002 -0.00008 -3.11676 D36 -1.00667 -0.00034 -0.00011 -0.00009 -0.00019 -1.00686 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.318444D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5463 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5348 -DE/DX = 0.0 ! ! R7 R(2,17) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0943 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.095 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4589 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6121 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.4491 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7192 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8081 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6201 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9245 -DE/DX = -0.0004 ! ! A8 A(1,2,13) 109.3579 -DE/DX = 0.0016 ! ! A9 A(1,2,17) 108.4873 -DE/DX = -0.0012 ! ! A10 A(3,2,13) 113.3648 -DE/DX = -0.0001 ! ! A11 A(3,2,17) 108.0425 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.5221 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5333 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.5423 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.0216 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.7082 -DE/DX = -0.0014 ! ! A17 A(4,3,12) 107.8267 -DE/DX = 0.0014 ! ! A18 A(11,3,12) 105.6582 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4332 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8728 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8285 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3404 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4605 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6865 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.428 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.1003 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.3617 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4183 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5218 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.8048 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.5126 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) 60.4256 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -56.5716 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -54.0166 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) -179.0784 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 63.9244 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 65.6673 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -59.3946 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -176.3917 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -160.0 -DE/DX = -0.0035 ! ! D11 D(1,2,3,11) 75.5947 -DE/DX = -0.0017 ! ! D12 D(1,2,3,12) -38.515 -DE/DX = -0.0017 ! ! D13 D(13,2,3,4) -37.2713 -DE/DX = -0.0018 ! ! D14 D(13,2,3,11) -161.6766 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 84.2137 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 81.7838 -DE/DX = -0.0018 ! ! D17 D(17,2,3,11) -42.6215 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -156.7312 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.3607 -DE/DX = 0.0004 ! ! D20 D(1,2,13,15) 64.7246 -DE/DX = 0.0004 ! ! D21 D(1,2,13,16) -174.4018 -DE/DX = 0.0004 ! ! D22 D(3,2,13,14) -177.4021 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -58.3168 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 62.5568 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 63.2442 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) -177.6705 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -56.7969 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -176.4762 -DE/DX = 0.0007 ! ! D29 D(2,3,4,6) -56.9847 -DE/DX = 0.0007 ! ! D30 D(2,3,4,7) 63.9098 -DE/DX = 0.0007 ! ! D31 D(11,3,4,5) -52.6679 -DE/DX = -0.0004 ! ! D32 D(11,3,4,6) 66.8235 -DE/DX = -0.0004 ! ! D33 D(11,3,4,7) -172.2819 -DE/DX = -0.0004 ! ! D34 D(12,3,4,5) 61.9361 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) -178.5725 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -57.6779 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00913391 RMS(Int)= 0.00630226 Iteration 2 RMS(Cart)= 0.00006552 RMS(Int)= 0.00630214 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00630214 Iteration 1 RMS(Cart)= 0.00609943 RMS(Int)= 0.00421133 Iteration 2 RMS(Cart)= 0.00407410 RMS(Int)= 0.00465479 Iteration 3 RMS(Cart)= 0.00272164 RMS(Int)= 0.00535514 Iteration 4 RMS(Cart)= 0.00181832 RMS(Int)= 0.00594297 Iteration 5 RMS(Cart)= 0.00121489 RMS(Int)= 0.00637422 Iteration 6 RMS(Cart)= 0.00081175 RMS(Int)= 0.00667610 Iteration 7 RMS(Cart)= 0.00054240 RMS(Int)= 0.00688309 Iteration 8 RMS(Cart)= 0.00036243 RMS(Int)= 0.00702355 Iteration 9 RMS(Cart)= 0.00024218 RMS(Int)= 0.00711831 Iteration 10 RMS(Cart)= 0.00016183 RMS(Int)= 0.00718201 Iteration 11 RMS(Cart)= 0.00010814 RMS(Int)= 0.00722474 Iteration 12 RMS(Cart)= 0.00007226 RMS(Int)= 0.00725337 Iteration 13 RMS(Cart)= 0.00004829 RMS(Int)= 0.00727253 Iteration 14 RMS(Cart)= 0.00003227 RMS(Int)= 0.00728535 Iteration 15 RMS(Cart)= 0.00002156 RMS(Int)= 0.00729392 Iteration 16 RMS(Cart)= 0.00001441 RMS(Int)= 0.00729965 Iteration 17 RMS(Cart)= 0.00000963 RMS(Int)= 0.00730348 Iteration 18 RMS(Cart)= 0.00000643 RMS(Int)= 0.00730604 Iteration 19 RMS(Cart)= 0.00000430 RMS(Int)= 0.00730775 Iteration 20 RMS(Cart)= 0.00000287 RMS(Int)= 0.00730890 Iteration 21 RMS(Cart)= 0.00000192 RMS(Int)= 0.00730966 Iteration 22 RMS(Cart)= 0.00000128 RMS(Int)= 0.00731017 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00731051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440422 -1.280498 -0.019344 2 6 0 0.181180 -0.118414 0.765307 3 6 0 1.710400 -0.310019 0.891607 4 6 0 2.392097 0.393582 2.067675 5 1 0 3.472354 0.231979 2.034745 6 1 0 2.223310 1.474689 2.049316 7 1 0 2.033947 0.018397 3.027722 8 1 0 -1.507763 -1.120421 -0.192684 9 1 0 0.039175 -1.410880 -0.993821 10 1 0 -0.328188 -2.218196 0.533267 11 1 0 2.174434 -0.033083 -0.060449 12 1 0 1.909701 -1.381556 1.018086 13 6 0 -0.537438 -0.036809 2.119062 14 1 0 -1.617456 0.048177 1.973173 15 1 0 -0.357035 -0.936862 2.716015 16 1 0 -0.216743 0.824101 2.708105 17 1 0 -0.000121 0.826192 0.237774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533788 0.000000 3 C 2.529367 1.546344 0.000000 4 C 3.896326 2.616574 1.530653 0.000000 5 H 4.670833 3.544866 2.169102 1.092773 0.000000 6 H 4.354983 2.890839 2.188275 1.094358 1.762002 7 H 4.134518 2.927454 2.185298 1.091204 1.760862 8 H 1.093110 2.185016 3.491277 4.755033 5.620675 9 H 1.093900 2.187502 2.749496 4.262051 4.863940 10 H 1.094191 2.173105 2.815207 4.071332 4.764652 11 H 2.897448 2.159216 1.094729 2.181359 2.478848 12 H 2.570905 2.155739 1.097228 2.117889 2.465557 13 C 2.475672 1.534836 2.575667 2.961427 4.019674 14 H 2.668503 2.172966 3.517487 4.025512 5.093499 15 H 2.758121 2.182842 2.827665 3.122204 4.061347 16 H 3.452296 2.195710 2.880933 2.720578 3.796506 17 H 2.167514 1.097014 2.155076 3.042761 3.954778 6 7 8 9 10 6 H 0.000000 7 H 1.764631 0.000000 8 H 5.067747 4.920532 0.000000 9 H 4.728386 4.711131 1.766127 0.000000 10 H 4.737716 4.099310 1.767346 1.765987 0.000000 11 H 2.593621 3.091793 3.841662 2.707183 3.374957 12 H 3.052854 2.452334 3.634999 2.747271 2.437861 13 C 3.148209 2.727770 2.731284 3.451172 2.704992 14 H 4.097830 3.800750 2.463451 3.698151 2.978589 15 H 3.594196 2.593545 3.133433 3.760926 2.531214 16 H 2.609813 2.411829 3.723234 4.331846 3.741379 17 H 2.940387 3.545952 2.499516 2.553989 3.076238 11 12 13 14 15 11 H 0.000000 12 H 1.746912 0.000000 13 C 3.479156 3.001496 0.000000 14 H 4.303562 3.923922 1.093136 0.000000 15 H 3.864441 2.866847 1.094985 1.763740 0.000000 16 H 3.757310 3.498978 1.091322 1.761868 1.766560 17 H 2.357112 3.021664 2.138393 2.496535 3.062258 16 17 16 H 0.000000 17 H 2.479811 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3913945 3.4090960 2.5922721 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6607879498 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.06D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.004058 0.004197 -0.007597 Rot= 1.000000 0.000499 0.000291 0.000370 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.829833830 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002122689 0.003074228 -0.006944939 2 6 -0.002494224 -0.003480527 0.006774469 3 6 -0.001518809 -0.007709101 0.004408603 4 6 0.001298678 0.006037457 -0.004078555 5 1 0.000011495 0.000026201 -0.000062984 6 1 0.000285443 0.000188525 0.000399346 7 1 -0.000171590 -0.000168923 -0.000483579 8 1 0.000146150 0.000100234 -0.000066480 9 1 -0.000190243 -0.000463661 -0.000353558 10 1 0.000222868 0.000451848 0.000113247 11 1 0.001160820 0.001209611 0.001347383 12 1 -0.000884184 -0.000737463 -0.001937294 13 6 0.000882446 0.002448865 0.001733087 14 1 0.000143014 0.000054567 -0.000063897 15 1 0.000011046 0.000108066 -0.000127753 16 1 -0.000220165 0.000065693 0.000457786 17 1 -0.000805435 -0.001205621 -0.001114882 ------------------------------------------------------------------- Cartesian Forces: Max 0.007709101 RMS 0.002371239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006583212 RMS 0.001444193 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 52 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00287 0.00338 0.01424 0.03756 Eigenvalues --- 0.04166 0.04290 0.04437 0.04626 0.04781 Eigenvalues --- 0.05220 0.05351 0.05393 0.05531 0.07963 Eigenvalues --- 0.10554 0.12071 0.12358 0.12458 0.13053 Eigenvalues --- 0.13784 0.15051 0.15472 0.15633 0.16319 Eigenvalues --- 0.17986 0.18731 0.22468 0.27544 0.28222 Eigenvalues --- 0.29196 0.30531 0.32872 0.33400 0.33959 Eigenvalues --- 0.34219 0.34348 0.34580 0.34666 0.34737 Eigenvalues --- 0.34931 0.35040 0.35310 0.355471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.77832204D-04 EMin= 2.61287866D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02198690 RMS(Int)= 0.00030019 Iteration 2 RMS(Cart)= 0.00032006 RMS(Int)= 0.00007032 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007032 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89844 0.00038 0.00000 0.00016 0.00016 2.89860 R2 2.06568 -0.00012 0.00000 0.00050 0.00050 2.06618 R3 2.06717 0.00029 0.00000 -0.00012 -0.00012 2.06705 R4 2.06772 -0.00031 0.00000 -0.00022 -0.00022 2.06750 R5 2.92217 0.00029 0.00000 0.00434 0.00434 2.92650 R6 2.90042 0.00152 0.00000 0.00092 0.00092 2.90134 R7 2.07306 -0.00037 0.00000 -0.00090 -0.00090 2.07215 R8 2.89252 0.00019 0.00000 0.00035 0.00035 2.89286 R9 2.06874 -0.00037 0.00000 -0.00052 -0.00052 2.06821 R10 2.07346 0.00034 0.00000 0.00009 0.00009 2.07355 R11 2.06504 0.00001 0.00000 -0.00040 -0.00040 2.06465 R12 2.06804 0.00014 0.00000 0.00002 0.00002 2.06806 R13 2.06208 -0.00031 0.00000 -0.00034 -0.00034 2.06174 R14 2.06573 -0.00013 0.00000 -0.00024 -0.00024 2.06549 R15 2.06922 -0.00016 0.00000 -0.00054 -0.00054 2.06868 R16 2.06230 0.00023 0.00000 0.00039 0.00039 2.06269 A1 1.94538 -0.00012 0.00000 0.00079 0.00079 1.94617 A2 1.94803 0.00091 0.00000 0.00096 0.00096 1.94899 A3 1.92768 -0.00072 0.00000 -0.00103 -0.00103 1.92665 A4 1.87998 -0.00031 0.00000 -0.00088 -0.00088 1.87910 A5 1.88151 0.00033 0.00000 -0.00047 -0.00047 1.88104 A6 1.87841 -0.00009 0.00000 0.00060 0.00060 1.87901 A7 1.92697 -0.00229 0.00000 -0.00847 -0.00871 1.91826 A8 1.87733 0.00556 0.00000 0.02875 0.02881 1.90614 A9 1.91709 -0.00276 0.00000 -0.02199 -0.02204 1.89505 A10 1.97966 -0.00119 0.00000 0.00174 0.00170 1.98136 A11 1.88537 0.00127 0.00000 0.00101 0.00083 1.88620 A12 1.87652 -0.00070 0.00000 -0.00214 -0.00196 1.87456 A13 2.03334 0.00060 0.00000 0.00411 0.00398 2.03732 A14 1.89316 0.00119 0.00000 0.00178 0.00168 1.89484 A15 1.88604 -0.00135 0.00000 -0.00102 -0.00123 1.88482 A16 1.94243 -0.00378 0.00000 -0.02537 -0.02531 1.91712 A17 1.85401 0.00345 0.00000 0.02311 0.02311 1.87712 A18 1.84450 -0.00007 0.00000 -0.00204 -0.00187 1.84263 A19 1.92744 -0.00008 0.00000 -0.00114 -0.00114 1.92630 A20 1.95253 0.00088 0.00000 0.00160 0.00160 1.95413 A21 1.95171 -0.00078 0.00000 -0.00152 -0.00152 1.95019 A22 1.87345 -0.00029 0.00000 0.00008 0.00008 1.87353 A23 1.87562 0.00029 0.00000 0.00140 0.00140 1.87702 A24 1.87948 -0.00003 0.00000 -0.00034 -0.00034 1.87913 A25 1.92731 -0.00023 0.00000 -0.00162 -0.00162 1.92569 A26 1.93907 -0.00019 0.00000 0.00127 0.00127 1.94034 A27 1.96106 0.00071 0.00000 -0.00002 -0.00002 1.96103 A28 1.87490 0.00011 0.00000 0.00087 0.00087 1.87577 A29 1.87658 -0.00022 0.00000 -0.00025 -0.00025 1.87633 A30 1.88153 -0.00022 0.00000 -0.00022 -0.00022 1.88131 D1 -3.05700 0.00070 0.00000 0.01248 0.01240 -3.04459 D2 1.05776 -0.00006 0.00000 -0.00342 -0.00349 1.05427 D3 -0.97961 -0.00088 0.00000 -0.00528 -0.00515 -0.98476 D4 -0.95398 0.00085 0.00000 0.01256 0.01249 -0.94149 D5 -3.12240 0.00009 0.00000 -0.00334 -0.00341 -3.12581 D6 1.12342 -0.00073 0.00000 -0.00520 -0.00507 1.11835 D7 1.13502 0.00084 0.00000 0.01325 0.01318 1.14820 D8 -1.03340 0.00009 0.00000 -0.00265 -0.00272 -1.03612 D9 -3.07077 -0.00074 0.00000 -0.00451 -0.00438 -3.07515 D10 -2.72272 -0.00658 0.00000 0.00000 0.00001 -2.72271 D11 1.35319 -0.00292 0.00000 0.02986 0.02989 1.38308 D12 -0.63862 -0.00275 0.00000 0.03186 0.03185 -0.60676 D13 -0.61432 -0.00190 0.00000 0.03215 0.03210 -0.58221 D14 -2.82159 0.00176 0.00000 0.06201 0.06198 -2.75961 D15 1.46978 0.00193 0.00000 0.06401 0.06395 1.53374 D16 1.46390 -0.00265 0.00000 0.03123 0.03126 1.49516 D17 -0.74337 0.00101 0.00000 0.06108 0.06114 -0.68223 D18 -2.73518 0.00119 0.00000 0.06309 0.06311 -2.67207 D19 -0.95632 0.00036 0.00000 0.00054 0.00057 -0.95575 D20 1.12222 0.00023 0.00000 0.00139 0.00141 1.12364 D21 -3.05135 0.00032 0.00000 0.00198 0.00201 -3.04934 D22 -3.09249 0.00008 0.00000 -0.01036 -0.01044 -3.10293 D23 -1.01395 -0.00005 0.00000 -0.00952 -0.00959 -1.02354 D24 1.09566 0.00004 0.00000 -0.00892 -0.00900 1.08667 D25 1.10741 -0.00031 0.00000 -0.01123 -0.01118 1.09622 D26 -3.09724 -0.00044 0.00000 -0.01039 -0.01034 -3.10757 D27 -0.98763 -0.00035 0.00000 -0.00979 -0.00974 -0.99737 D28 -3.09435 0.00069 0.00000 0.00354 0.00357 -3.09078 D29 -1.00883 0.00085 0.00000 0.00393 0.00395 -1.00488 D30 1.10111 0.00088 0.00000 0.00354 0.00356 1.10467 D31 -0.91182 -0.00050 0.00000 -0.01297 -0.01289 -0.92471 D32 1.17370 -0.00034 0.00000 -0.01259 -0.01250 1.16120 D33 -2.99955 -0.00030 0.00000 -0.01298 -0.01289 -3.01244 D34 1.08755 -0.00053 0.00000 -0.01504 -0.01515 1.07241 D35 -3.11011 -0.00037 0.00000 -0.01466 -0.01476 -3.12487 D36 -1.00017 -0.00034 0.00000 -0.01504 -0.01515 -1.01532 Item Value Threshold Converged? Maximum Force 0.002607 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.082471 0.001800 NO RMS Displacement 0.021971 0.001200 NO Predicted change in Energy=-2.960845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433266 -1.291147 -0.022971 2 6 0 0.171846 -0.127679 0.772607 3 6 0 1.704856 -0.311618 0.892306 4 6 0 2.391623 0.382321 2.071399 5 1 0 3.472249 0.227540 2.026809 6 1 0 2.216388 1.462565 2.069113 7 1 0 2.042737 -0.007674 3.028747 8 1 0 -1.500102 -1.138574 -0.207513 9 1 0 0.056931 -1.415331 -0.992902 10 1 0 -0.320509 -2.229355 0.528436 11 1 0 2.168328 0.006007 -0.046913 12 1 0 1.911912 -1.386045 0.974445 13 6 0 -0.539969 -0.018553 2.128565 14 1 0 -1.619825 0.070097 1.984606 15 1 0 -0.361972 -0.908074 2.741291 16 1 0 -0.212475 0.851470 2.700618 17 1 0 -0.017320 0.804429 0.226913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533872 0.000000 3 C 2.523643 1.548638 0.000000 4 C 3.894468 2.621902 1.530837 0.000000 5 H 4.664875 3.548501 2.168287 1.092564 0.000000 6 H 4.356651 2.896542 2.189581 1.094368 1.761892 7 H 4.134112 2.933394 2.184245 1.091023 1.761451 8 H 1.093376 2.185853 3.487866 4.759421 5.619851 9 H 1.093838 2.188213 2.736393 4.251151 4.845831 10 H 1.094075 2.172343 2.812867 4.069060 4.760931 11 H 2.907142 2.162273 1.094451 2.163035 2.459595 12 H 2.550236 2.156862 1.097275 2.135544 2.479068 13 C 2.501997 1.535321 2.579431 2.959426 4.021046 14 H 2.700236 2.172129 3.520274 4.024517 5.094682 15 H 2.791590 2.183963 2.836597 3.113866 4.062186 16 H 3.472390 2.196284 2.880785 2.719806 3.797433 17 H 2.151021 1.096536 2.157359 3.063219 3.968566 6 7 8 9 10 6 H 0.000000 7 H 1.764272 0.000000 8 H 5.075554 4.929911 0.000000 9 H 4.724561 4.700913 1.765724 0.000000 10 H 4.737068 4.095407 1.767163 1.766230 0.000000 11 H 2.569326 3.078253 3.846198 2.715345 3.394434 12 H 3.066852 2.477333 3.619407 2.704120 2.427715 13 C 3.129657 2.735109 2.762890 3.471431 2.737923 14 H 4.081989 3.809283 2.506114 3.726066 3.015980 15 H 3.566468 2.583791 3.169214 3.791700 2.577641 16 H 2.582946 2.435524 3.751731 4.342011 3.771144 17 H 2.969225 3.571221 2.482464 2.533929 3.063770 11 12 13 14 15 11 H 0.000000 12 H 1.745488 0.000000 13 C 3.473929 3.035416 0.000000 14 H 4.298986 3.951449 1.093010 0.000000 15 H 3.874538 2.919033 1.094699 1.763969 0.000000 16 H 3.732554 3.535416 1.091530 1.761775 1.766351 17 H 2.342972 3.013124 2.136993 2.489327 3.061625 16 17 16 H 0.000000 17 H 2.481837 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3070091 3.4189030 2.5850076 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4806660503 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.01D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000432 -0.005340 0.002376 Rot= 0.999999 0.000821 0.000287 0.000652 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830131391 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229038 0.002186946 -0.003530026 2 6 -0.000444450 -0.001475457 0.003841797 3 6 -0.000737065 -0.004621703 0.002459421 4 6 0.000361347 0.003732451 -0.002644788 5 1 0.000114512 -0.000030148 0.000046549 6 1 0.000079339 -0.000075782 -0.000003626 7 1 0.000099737 -0.000005898 0.000074443 8 1 0.000124588 0.000060938 0.000049960 9 1 0.000092039 -0.000011685 0.000012646 10 1 0.000075095 -0.000037343 -0.000026710 11 1 0.000131907 0.000120427 0.000034288 12 1 -0.000073286 0.000100271 -0.000081061 13 6 0.000186175 0.000271755 -0.000079379 14 1 -0.000078217 -0.000065508 0.000039447 15 1 -0.000087469 -0.000083355 0.000016477 16 1 -0.000017926 -0.000097982 -0.000054444 17 1 -0.000055363 0.000032071 -0.000154994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004621703 RMS 0.001281534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003820863 RMS 0.000734861 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 52 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-04 DEPred=-2.96D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.0735D+00 4.7064D-01 Trust test= 1.00D+00 RLast= 1.57D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00287 0.00337 0.01412 0.03764 Eigenvalues --- 0.04151 0.04287 0.04454 0.04626 0.04794 Eigenvalues --- 0.05205 0.05349 0.05401 0.05527 0.07983 Eigenvalues --- 0.10431 0.12073 0.12357 0.12518 0.12985 Eigenvalues --- 0.13824 0.15078 0.15467 0.15642 0.16336 Eigenvalues --- 0.18025 0.18766 0.22490 0.27659 0.28241 Eigenvalues --- 0.29192 0.30534 0.32895 0.33402 0.33958 Eigenvalues --- 0.34219 0.34348 0.34579 0.34660 0.34740 Eigenvalues --- 0.34932 0.35049 0.35328 0.355571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.70519712D-06 EMin= 2.61329443D-03 Quartic linear search produced a step of 0.03558. Iteration 1 RMS(Cart)= 0.00177034 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89860 -0.00006 0.00001 -0.00006 -0.00005 2.89855 R2 2.06618 -0.00012 0.00002 -0.00042 -0.00040 2.06578 R3 2.06705 0.00003 -0.00000 0.00012 0.00011 2.06717 R4 2.06750 0.00003 -0.00001 0.00007 0.00006 2.06757 R5 2.92650 0.00006 0.00015 0.00000 0.00016 2.92666 R6 2.90134 -0.00007 0.00003 -0.00062 -0.00059 2.90075 R7 2.07215 0.00011 -0.00003 0.00049 0.00046 2.07261 R8 2.89286 -0.00001 0.00001 -0.00019 -0.00018 2.89268 R9 2.06821 0.00006 -0.00002 0.00026 0.00024 2.06846 R10 2.07355 -0.00012 0.00000 -0.00045 -0.00045 2.07310 R11 2.06465 0.00012 -0.00001 0.00039 0.00037 2.06502 R12 2.06806 -0.00009 0.00000 -0.00025 -0.00025 2.06781 R13 2.06174 0.00004 -0.00001 0.00019 0.00018 2.06192 R14 2.06549 0.00007 -0.00001 0.00022 0.00021 2.06570 R15 2.06868 0.00006 -0.00002 0.00024 0.00022 2.06890 R16 2.06269 -0.00011 0.00001 -0.00034 -0.00032 2.06237 A1 1.94617 -0.00009 0.00003 -0.00059 -0.00056 1.94561 A2 1.94899 -0.00007 0.00003 -0.00079 -0.00076 1.94823 A3 1.92665 0.00003 -0.00004 0.00046 0.00042 1.92707 A4 1.87910 0.00009 -0.00003 0.00067 0.00064 1.87974 A5 1.88104 0.00007 -0.00002 0.00094 0.00092 1.88196 A6 1.87901 -0.00002 0.00002 -0.00063 -0.00061 1.87841 A7 1.91826 -0.00044 -0.00031 0.00068 0.00036 1.91862 A8 1.90614 0.00168 0.00102 -0.00064 0.00039 1.90653 A9 1.89505 -0.00132 -0.00078 -0.00085 -0.00164 1.89341 A10 1.98136 -0.00004 0.00006 0.00068 0.00074 1.98210 A11 1.88620 0.00000 0.00003 -0.00032 -0.00030 1.88590 A12 1.87456 0.00003 -0.00007 0.00038 0.00032 1.87488 A13 2.03732 0.00014 0.00014 0.00055 0.00069 2.03801 A14 1.89484 0.00013 0.00006 0.00020 0.00025 1.89509 A15 1.88482 -0.00014 -0.00004 0.00001 -0.00004 1.88477 A16 1.91712 -0.00166 -0.00090 -0.00129 -0.00219 1.91493 A17 1.87712 0.00155 0.00082 0.00031 0.00113 1.87825 A18 1.84263 0.00001 -0.00007 0.00023 0.00017 1.84280 A19 1.92630 0.00000 -0.00004 -0.00031 -0.00035 1.92595 A20 1.95413 0.00003 0.00006 0.00022 0.00028 1.95441 A21 1.95019 0.00012 -0.00005 0.00140 0.00134 1.95153 A22 1.87353 -0.00004 0.00000 -0.00048 -0.00047 1.87305 A23 1.87702 -0.00010 0.00005 -0.00116 -0.00111 1.87591 A24 1.87913 -0.00003 -0.00001 0.00021 0.00020 1.87933 A25 1.92569 0.00005 -0.00006 0.00033 0.00028 1.92597 A26 1.94034 0.00002 0.00005 0.00003 0.00008 1.94042 A27 1.96103 -0.00000 -0.00000 0.00030 0.00030 1.96133 A28 1.87577 -0.00009 0.00003 -0.00120 -0.00117 1.87460 A29 1.87633 0.00000 -0.00001 0.00027 0.00026 1.87659 A30 1.88131 0.00001 -0.00001 0.00020 0.00019 1.88150 D1 -3.04459 0.00062 0.00044 0.00069 0.00113 -3.04346 D2 1.05427 -0.00018 -0.00012 -0.00019 -0.00032 1.05396 D3 -0.98476 -0.00040 -0.00018 0.00019 0.00001 -0.98475 D4 -0.94149 0.00063 0.00044 0.00060 0.00104 -0.94045 D5 -3.12581 -0.00017 -0.00012 -0.00029 -0.00041 -3.12622 D6 1.11835 -0.00040 -0.00018 0.00009 -0.00009 1.11826 D7 1.14820 0.00058 0.00047 -0.00041 0.00006 1.14826 D8 -1.03612 -0.00022 -0.00010 -0.00129 -0.00139 -1.03751 D9 -3.07515 -0.00045 -0.00016 -0.00091 -0.00106 -3.07621 D10 -2.72271 -0.00382 0.00000 0.00000 -0.00000 -2.72271 D11 1.38308 -0.00179 0.00106 0.00116 0.00222 1.38530 D12 -0.60676 -0.00180 0.00113 0.00079 0.00192 -0.60484 D13 -0.58221 -0.00200 0.00114 0.00016 0.00130 -0.58091 D14 -2.75961 0.00004 0.00221 0.00132 0.00352 -2.75609 D15 1.53374 0.00003 0.00228 0.00095 0.00322 1.53696 D16 1.49516 -0.00198 0.00111 0.00084 0.00195 1.49711 D17 -0.68223 0.00005 0.00217 0.00199 0.00417 -0.67806 D18 -2.67207 0.00005 0.00225 0.00163 0.00387 -2.66820 D19 -0.95575 0.00046 0.00002 -0.00230 -0.00228 -0.95803 D20 1.12364 0.00040 0.00005 -0.00355 -0.00350 1.12013 D21 -3.04934 0.00042 0.00007 -0.00306 -0.00299 -3.05233 D22 -3.10293 -0.00019 -0.00037 -0.00318 -0.00355 -3.10648 D23 -1.02354 -0.00026 -0.00034 -0.00443 -0.00478 -1.02832 D24 1.08667 -0.00023 -0.00032 -0.00394 -0.00426 1.08240 D25 1.09622 -0.00019 -0.00040 -0.00344 -0.00384 1.09239 D26 -3.10757 -0.00026 -0.00037 -0.00470 -0.00506 -3.11264 D27 -0.99737 -0.00023 -0.00035 -0.00421 -0.00455 -1.00192 D28 -3.09078 0.00074 0.00013 -0.00145 -0.00132 -3.09211 D29 -1.00488 0.00072 0.00014 -0.00212 -0.00198 -1.00685 D30 1.10467 0.00078 0.00013 -0.00070 -0.00057 1.10410 D31 -0.92471 -0.00039 -0.00046 -0.00185 -0.00231 -0.92702 D32 1.16120 -0.00041 -0.00044 -0.00252 -0.00296 1.15824 D33 -3.01244 -0.00035 -0.00046 -0.00110 -0.00155 -3.01399 D34 1.07241 -0.00039 -0.00054 -0.00208 -0.00262 1.06978 D35 -3.12487 -0.00041 -0.00053 -0.00275 -0.00328 -3.12815 D36 -1.01532 -0.00034 -0.00054 -0.00133 -0.00187 -1.01719 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008478 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy=-1.702545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433408 -1.291976 -0.022470 2 6 0 0.171458 -0.128486 0.773211 3 6 0 1.704711 -0.311299 0.892587 4 6 0 2.392061 0.382446 2.071333 5 1 0 3.472731 0.226719 2.026290 6 1 0 2.218259 1.462788 2.068687 7 1 0 2.044481 -0.006720 3.029601 8 1 0 -1.499901 -1.138783 -0.207219 9 1 0 0.057709 -1.415682 -0.992065 10 1 0 -0.320282 -2.230539 0.528325 11 1 0 2.168266 0.009031 -0.045823 12 1 0 1.912649 -1.385489 0.972405 13 6 0 -0.540820 -0.018328 2.128488 14 1 0 -1.620512 0.073078 1.984161 15 1 0 -0.366458 -0.909197 2.740507 16 1 0 -0.211291 0.849976 2.701656 17 1 0 -0.018221 0.802844 0.225880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533845 0.000000 3 C 2.524007 1.548721 0.000000 4 C 3.894994 2.622451 1.530742 0.000000 5 H 4.664952 3.548912 2.168095 1.092761 0.000000 6 H 4.358096 2.898241 2.189594 1.094236 1.761637 7 H 4.136056 2.935019 2.185186 1.091119 1.760972 8 H 1.093164 2.185265 3.487670 4.759548 5.619628 9 H 1.093898 2.187695 2.735725 4.250514 4.844618 10 H 1.094109 2.172649 2.813676 4.070058 4.761194 11 H 2.908929 2.162630 1.094581 2.161451 2.458184 12 H 2.550001 2.156729 1.097039 2.136135 2.478658 13 C 2.502067 1.535008 2.579863 2.960689 4.022323 14 H 2.701696 2.172138 3.520851 4.025425 5.095734 15 H 2.790170 2.183831 2.839372 3.118584 4.066913 16 H 3.472486 2.196084 2.879644 2.719068 3.796918 17 H 2.149960 1.096780 2.157384 3.064618 3.969904 6 7 8 9 10 6 H 0.000000 7 H 1.764372 0.000000 8 H 5.076675 4.931654 0.000000 9 H 4.724591 4.701726 1.766014 0.000000 10 H 4.738942 4.098031 1.767613 1.765914 0.000000 11 H 2.566527 3.077954 3.846943 2.716547 3.396791 12 H 3.067232 2.480008 3.619098 2.702009 2.428435 13 C 3.132059 2.737869 2.762387 3.471122 2.739168 14 H 4.083454 3.812019 2.507050 3.727030 3.019389 15 H 3.571893 2.590496 3.166463 3.790585 2.577174 16 H 2.584356 2.435156 3.751964 4.341560 3.771581 17 H 2.972087 3.573651 2.480497 2.531998 3.063352 11 12 13 14 15 11 H 0.000000 12 H 1.745513 0.000000 13 C 3.473834 3.037296 0.000000 14 H 4.298811 3.954023 1.093124 0.000000 15 H 3.877061 2.923588 1.094814 1.763399 0.000000 16 H 3.730699 3.535355 1.091359 1.761895 1.766431 17 H 2.341940 3.012367 2.137136 2.488262 3.061977 16 17 16 H 0.000000 17 H 2.483739 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3064685 3.4176035 2.5840375 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4667757803 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.00D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000298 -0.000618 0.000215 Rot= 1.000000 0.000074 -0.000005 -0.000027 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.830133055 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506875 0.002124493 -0.003501646 2 6 -0.000446176 -0.001236258 0.003539249 3 6 -0.000701291 -0.004391168 0.002324713 4 6 0.000568691 0.003550013 -0.002423801 5 1 0.000019810 -0.000005178 0.000004102 6 1 0.000005410 -0.000013335 -0.000008155 7 1 0.000005792 -0.000006220 -0.000000471 8 1 0.000010729 -0.000005021 0.000010848 9 1 0.000007436 -0.000001882 0.000003774 10 1 0.000006484 -0.000009386 0.000004855 11 1 0.000002648 -0.000004196 0.000008438 12 1 -0.000001143 -0.000004682 0.000005537 13 6 0.000040643 0.000056029 0.000020928 14 1 -0.000010492 -0.000013270 -0.000000378 15 1 -0.000002732 -0.000017582 0.000005830 16 1 -0.000002285 -0.000012337 -0.000009373 17 1 -0.000010401 -0.000010023 0.000015550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004391168 RMS 0.001214882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003708569 RMS 0.000711138 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 52 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.66D-06 DEPred=-1.70D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.0735D+00 5.0142D-02 Trust test= 9.77D-01 RLast= 1.67D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00283 0.00348 0.01470 0.03774 Eigenvalues --- 0.04147 0.04292 0.04461 0.04624 0.04773 Eigenvalues --- 0.05060 0.05348 0.05398 0.05500 0.07985 Eigenvalues --- 0.10165 0.12072 0.12354 0.12622 0.12896 Eigenvalues --- 0.13828 0.15084 0.15465 0.15691 0.16349 Eigenvalues --- 0.18075 0.18803 0.22637 0.27895 0.28251 Eigenvalues --- 0.29220 0.30581 0.32913 0.33355 0.33957 Eigenvalues --- 0.34121 0.34354 0.34480 0.34612 0.34728 Eigenvalues --- 0.34925 0.35035 0.35316 0.355371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.06994811D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94534 0.05466 Iteration 1 RMS(Cart)= 0.00034325 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89855 -0.00000 0.00000 -0.00004 -0.00003 2.89851 R2 2.06578 -0.00001 0.00002 -0.00006 -0.00004 2.06574 R3 2.06717 0.00000 -0.00001 0.00001 0.00000 2.06717 R4 2.06757 0.00001 -0.00000 0.00004 0.00004 2.06760 R5 2.92666 -0.00000 -0.00001 0.00004 0.00003 2.92669 R6 2.90075 0.00000 0.00003 0.00001 0.00004 2.90078 R7 2.07261 -0.00001 -0.00003 -0.00002 -0.00004 2.07257 R8 2.89268 -0.00000 0.00001 -0.00000 0.00001 2.89269 R9 2.06846 -0.00001 -0.00001 -0.00001 -0.00003 2.06843 R10 2.07310 0.00000 0.00002 -0.00001 0.00001 2.07312 R11 2.06502 0.00002 -0.00002 0.00008 0.00006 2.06508 R12 2.06781 -0.00001 0.00001 -0.00006 -0.00004 2.06776 R13 2.06192 0.00000 -0.00001 -0.00000 -0.00001 2.06191 R14 2.06570 0.00001 -0.00001 0.00005 0.00004 2.06574 R15 2.06890 0.00002 -0.00001 0.00006 0.00005 2.06895 R16 2.06237 -0.00002 0.00002 -0.00008 -0.00006 2.06231 A1 1.94561 0.00000 0.00003 0.00003 0.00006 1.94567 A2 1.94823 -0.00001 0.00004 -0.00009 -0.00005 1.94818 A3 1.92707 -0.00000 -0.00002 -0.00003 -0.00005 1.92702 A4 1.87974 0.00001 -0.00004 0.00014 0.00011 1.87985 A5 1.88196 0.00000 -0.00005 0.00005 -0.00000 1.88196 A6 1.87841 -0.00000 0.00003 -0.00010 -0.00007 1.87834 A7 1.91862 -0.00047 -0.00002 -0.00009 -0.00011 1.91852 A8 1.90653 0.00170 -0.00002 0.00017 0.00014 1.90667 A9 1.89341 -0.00127 0.00009 -0.00002 0.00007 1.89348 A10 1.98210 -0.00009 -0.00004 -0.00021 -0.00025 1.98185 A11 1.88590 0.00003 0.00002 0.00019 0.00020 1.88610 A12 1.87488 0.00001 -0.00002 -0.00003 -0.00005 1.87483 A13 2.03801 -0.00002 -0.00004 -0.00005 -0.00009 2.03792 A14 1.89509 0.00008 -0.00001 0.00017 0.00015 1.89525 A15 1.88477 -0.00003 0.00000 -0.00010 -0.00010 1.88467 A16 1.91493 -0.00146 0.00012 -0.00012 0.00000 1.91494 A17 1.87825 0.00149 -0.00006 0.00006 -0.00000 1.87825 A18 1.84280 -0.00002 -0.00001 0.00006 0.00005 1.84285 A19 1.92595 0.00000 0.00002 -0.00001 0.00001 1.92596 A20 1.95441 -0.00001 -0.00002 -0.00001 -0.00003 1.95438 A21 1.95153 -0.00000 -0.00007 0.00008 0.00001 1.95154 A22 1.87305 0.00000 0.00003 -0.00004 -0.00001 1.87304 A23 1.87591 -0.00001 0.00006 -0.00013 -0.00007 1.87583 A24 1.87933 0.00001 -0.00001 0.00011 0.00010 1.87944 A25 1.92597 -0.00000 -0.00002 0.00001 -0.00001 1.92596 A26 1.94042 -0.00000 -0.00000 -0.00004 -0.00004 1.94038 A27 1.96133 0.00000 -0.00002 0.00004 0.00002 1.96135 A28 1.87460 -0.00001 0.00006 -0.00018 -0.00012 1.87448 A29 1.87659 0.00001 -0.00001 0.00010 0.00009 1.87667 A30 1.88150 0.00000 -0.00001 0.00007 0.00006 1.88157 D1 -3.04346 0.00057 -0.00006 -0.00054 -0.00060 -3.04407 D2 1.05396 -0.00017 0.00002 -0.00033 -0.00032 1.05364 D3 -0.98475 -0.00041 -0.00000 -0.00038 -0.00038 -0.98512 D4 -0.94045 0.00057 -0.00006 -0.00040 -0.00046 -0.94091 D5 -3.12622 -0.00016 0.00002 -0.00019 -0.00017 -3.12639 D6 1.11826 -0.00040 0.00000 -0.00024 -0.00023 1.11803 D7 1.14826 0.00057 -0.00000 -0.00061 -0.00061 1.14765 D8 -1.03751 -0.00017 0.00008 -0.00040 -0.00032 -1.03783 D9 -3.07621 -0.00041 0.00006 -0.00044 -0.00038 -3.07659 D10 -2.72271 -0.00371 0.00000 0.00000 -0.00000 -2.72271 D11 1.38530 -0.00179 -0.00012 0.00006 -0.00006 1.38523 D12 -0.60484 -0.00179 -0.00011 -0.00004 -0.00015 -0.60499 D13 -0.58091 -0.00191 -0.00007 -0.00000 -0.00007 -0.58098 D14 -2.75609 0.00000 -0.00019 0.00006 -0.00013 -2.75622 D15 1.53696 0.00000 -0.00018 -0.00004 -0.00022 1.53674 D16 1.49711 -0.00194 -0.00011 -0.00004 -0.00014 1.49697 D17 -0.67806 -0.00002 -0.00023 0.00002 -0.00021 -0.67827 D18 -2.66820 -0.00002 -0.00021 -0.00008 -0.00029 -2.66849 D19 -0.95803 0.00040 0.00012 0.00030 0.00043 -0.95760 D20 1.12013 0.00039 0.00019 0.00005 0.00025 1.12038 D21 -3.05233 0.00040 0.00016 0.00015 0.00031 -3.05202 D22 -3.10648 -0.00020 0.00019 0.00044 0.00063 -3.10584 D23 -1.02832 -0.00021 0.00026 0.00019 0.00045 -1.02787 D24 1.08240 -0.00020 0.00023 0.00028 0.00051 1.08292 D25 1.09239 -0.00019 0.00021 0.00035 0.00056 1.09295 D26 -3.11264 -0.00019 0.00028 0.00010 0.00038 -3.11226 D27 -1.00192 -0.00019 0.00025 0.00019 0.00044 -1.00148 D28 -3.09211 0.00075 0.00007 -0.00044 -0.00036 -3.09247 D29 -1.00685 0.00075 0.00011 -0.00050 -0.00040 -1.00725 D30 1.10410 0.00076 0.00003 -0.00031 -0.00028 1.10382 D31 -0.92702 -0.00040 0.00013 -0.00035 -0.00023 -0.92724 D32 1.15824 -0.00040 0.00016 -0.00042 -0.00026 1.15798 D33 -3.01399 -0.00039 0.00008 -0.00023 -0.00014 -3.01414 D34 1.06978 -0.00036 0.00014 -0.00031 -0.00017 1.06961 D35 -3.12815 -0.00036 0.00018 -0.00038 -0.00020 -3.12835 D36 -1.01719 -0.00036 0.00010 -0.00019 -0.00008 -1.01728 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001170 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-5.660427D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5487 -DE/DX = 0.0 ! ! R6 R(2,13) 1.535 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,12) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0911 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.475 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6255 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.4129 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7014 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8284 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6248 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9289 -DE/DX = -0.0005 ! ! A8 A(1,2,13) 109.2361 -DE/DX = 0.0017 ! ! A9 A(1,2,17) 108.4843 -DE/DX = -0.0013 ! ! A10 A(3,2,13) 113.5659 -DE/DX = -0.0001 ! ! A11 A(3,2,17) 108.0541 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.4226 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7696 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.5808 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 107.9894 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.7176 -DE/DX = -0.0015 ! ! A17 A(4,3,12) 107.6157 -DE/DX = 0.0015 ! ! A18 A(11,3,12) 105.5845 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3489 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9792 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8147 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3181 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4817 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6778 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.3497 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.1779 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.3759 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4069 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5205 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.8022 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.3775 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) 60.3874 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -56.4218 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -53.884 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) -179.1191 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 64.0718 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 65.7904 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -59.4447 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -176.2539 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -155.9999 -DE/DX = -0.0037 ! ! D11 D(1,2,3,11) 79.3717 -DE/DX = -0.0018 ! ! D12 D(1,2,3,12) -34.6548 -DE/DX = -0.0018 ! ! D13 D(13,2,3,4) -33.2837 -DE/DX = -0.0019 ! ! D14 D(13,2,3,11) -157.9121 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 88.0613 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 85.7782 -DE/DX = -0.0019 ! ! D17 D(17,2,3,11) -38.8501 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -152.8767 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.891 -DE/DX = 0.0004 ! ! D20 D(1,2,13,15) 64.1789 -DE/DX = 0.0004 ! ! D21 D(1,2,13,16) -174.8857 -DE/DX = 0.0004 ! ! D22 D(3,2,13,14) -177.988 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -58.9181 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 62.0172 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 62.5892 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) -178.3409 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -57.4056 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -177.1647 -DE/DX = 0.0008 ! ! D29 D(2,3,4,6) -57.6885 -DE/DX = 0.0008 ! ! D30 D(2,3,4,7) 63.2604 -DE/DX = 0.0008 ! ! D31 D(11,3,4,5) -53.1142 -DE/DX = -0.0004 ! ! D32 D(11,3,4,6) 66.362 -DE/DX = -0.0004 ! ! D33 D(11,3,4,7) -172.6891 -DE/DX = -0.0004 ! ! D34 D(12,3,4,5) 61.2939 -DE/DX = -0.0004 ! ! D35 D(12,3,4,6) -179.2298 -DE/DX = -0.0004 ! ! D36 D(12,3,4,7) -58.281 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00910812 RMS(Int)= 0.00630233 Iteration 2 RMS(Cart)= 0.00006475 RMS(Int)= 0.00630222 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00630222 Iteration 1 RMS(Cart)= 0.00608354 RMS(Int)= 0.00421168 Iteration 2 RMS(Cart)= 0.00406413 RMS(Int)= 0.00465516 Iteration 3 RMS(Cart)= 0.00271533 RMS(Int)= 0.00535557 Iteration 4 RMS(Cart)= 0.00181429 RMS(Int)= 0.00594351 Iteration 5 RMS(Cart)= 0.00121231 RMS(Int)= 0.00637487 Iteration 6 RMS(Cart)= 0.00081010 RMS(Int)= 0.00667684 Iteration 7 RMS(Cart)= 0.00054134 RMS(Int)= 0.00688392 Iteration 8 RMS(Cart)= 0.00036175 RMS(Int)= 0.00702444 Iteration 9 RMS(Cart)= 0.00024174 RMS(Int)= 0.00711925 Iteration 10 RMS(Cart)= 0.00016155 RMS(Int)= 0.00718298 Iteration 11 RMS(Cart)= 0.00010796 RMS(Int)= 0.00722574 Iteration 12 RMS(Cart)= 0.00007214 RMS(Int)= 0.00725439 Iteration 13 RMS(Cart)= 0.00004821 RMS(Int)= 0.00727357 Iteration 14 RMS(Cart)= 0.00003222 RMS(Int)= 0.00728640 Iteration 15 RMS(Cart)= 0.00002153 RMS(Int)= 0.00729498 Iteration 16 RMS(Cart)= 0.00001439 RMS(Int)= 0.00730072 Iteration 17 RMS(Cart)= 0.00000962 RMS(Int)= 0.00730455 Iteration 18 RMS(Cart)= 0.00000643 RMS(Int)= 0.00730712 Iteration 19 RMS(Cart)= 0.00000429 RMS(Int)= 0.00730883 Iteration 20 RMS(Cart)= 0.00000287 RMS(Int)= 0.00730997 Iteration 21 RMS(Cart)= 0.00000192 RMS(Int)= 0.00731074 Iteration 22 RMS(Cart)= 0.00000128 RMS(Int)= 0.00731125 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00731159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436999 -1.298076 -0.002121 2 6 0 0.177645 -0.113600 0.754213 3 6 0 1.712127 -0.286383 0.872978 4 6 0 2.387371 0.367949 2.080996 5 1 0 3.468293 0.211880 2.042877 6 1 0 2.215130 1.448144 2.111149 7 1 0 2.028734 -0.051302 3.022407 8 1 0 -1.506964 -1.152529 -0.172340 9 1 0 0.038042 -1.444353 -0.976608 10 1 0 -0.311481 -2.222456 0.569679 11 1 0 2.172391 0.040179 -0.064890 12 1 0 1.927866 -1.359255 0.949904 13 6 0 -0.536353 -0.012312 2.109302 14 1 0 -1.616931 0.067567 1.964590 15 1 0 -0.352761 -0.901907 2.720527 16 1 0 -0.216380 0.858905 2.683412 17 1 0 -0.018296 0.817931 0.209479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533888 0.000000 3 C 2.531415 1.548739 0.000000 4 C 3.884853 2.622047 1.530821 0.000000 5 H 4.659752 3.548937 2.168190 1.092796 0.000000 6 H 4.363649 2.903734 2.189672 1.094257 1.761654 7 H 4.096591 2.928330 2.185303 1.091167 1.760986 8 H 1.093153 2.185356 3.493629 4.749233 5.614444 9 H 1.093932 2.187724 2.750349 4.260602 4.860763 10 H 1.094161 2.172687 2.816977 4.034610 4.731067 11 H 2.933221 2.161849 1.094569 2.181394 2.480227 12 H 2.550036 2.157133 1.097049 2.115123 2.456821 13 C 2.474100 1.535030 2.580557 2.948484 4.011466 14 H 2.669302 2.172173 3.521296 4.017239 5.087873 15 H 2.752609 2.183838 2.838321 3.087046 4.037348 16 H 3.451568 2.196094 2.882446 2.717252 3.795490 17 H 2.167388 1.096758 2.157336 3.080956 3.985592 6 7 8 9 10 6 H 0.000000 7 H 1.764504 0.000000 8 H 5.082500 4.890835 0.000000 9 H 4.758203 4.679270 1.766084 0.000000 10 H 4.715209 4.025716 1.767630 1.765960 0.000000 11 H 2.592169 3.091991 3.869334 2.755088 3.419330 12 H 3.051639 2.452791 3.619423 2.700023 2.429889 13 C 3.115060 2.723041 2.729115 3.450147 2.702913 14 H 4.075803 3.797892 2.463168 3.698038 2.982311 15 H 3.533857 2.546798 3.124688 3.757098 2.524222 16 H 2.566502 2.446208 3.723813 4.331913 3.737872 17 H 3.000285 3.585869 2.498925 2.554977 3.075655 11 12 13 14 15 11 H 0.000000 12 H 1.745856 0.000000 13 C 3.473782 3.038228 0.000000 14 H 4.298663 3.953605 1.093147 0.000000 15 H 3.875882 2.923274 1.094843 1.763362 0.000000 16 H 3.732251 3.538795 1.091331 1.761948 1.766475 17 H 2.340787 3.012625 2.137057 2.489798 3.061873 16 17 16 H 0.000000 17 H 2.482188 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3566901 3.4185563 2.5994965 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6613009107 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.03D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003922 0.004398 -0.007498 Rot= 1.000000 0.000494 0.000291 0.000383 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.829029632 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002046917 0.003062385 -0.007254603 2 6 -0.002430808 -0.003368036 0.007156784 3 6 -0.001451117 -0.008299425 0.004145380 4 6 0.001255095 0.006475877 -0.003908089 5 1 0.000012668 0.000022085 -0.000054933 6 1 0.000283349 0.000158847 0.000404369 7 1 -0.000165785 -0.000145805 -0.000477935 8 1 0.000140294 0.000091161 -0.000058340 9 1 -0.000189653 -0.000467192 -0.000333906 10 1 0.000216873 0.000449925 0.000099888 11 1 0.001143427 0.001168895 0.001417420 12 1 -0.000865155 -0.000659457 -0.001998606 13 6 0.000867659 0.002515448 0.001690961 14 1 0.000141287 0.000056706 -0.000060303 15 1 -0.000000631 0.000115808 -0.000138178 16 1 -0.000210500 0.000075436 0.000461158 17 1 -0.000793920 -0.001252656 -0.001091069 ------------------------------------------------------------------- Cartesian Forces: Max 0.008299425 RMS 0.002450865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006787481 RMS 0.001479911 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 53 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00262 0.00283 0.00348 0.01467 0.03764 Eigenvalues --- 0.04158 0.04288 0.04441 0.04624 0.04768 Eigenvalues --- 0.05060 0.05350 0.05397 0.05501 0.07982 Eigenvalues --- 0.10198 0.12071 0.12358 0.12619 0.12908 Eigenvalues --- 0.13802 0.15080 0.15469 0.15688 0.16350 Eigenvalues --- 0.18093 0.18764 0.22618 0.27887 0.28256 Eigenvalues --- 0.29225 0.30578 0.32914 0.33354 0.33958 Eigenvalues --- 0.34119 0.34354 0.34480 0.34613 0.34727 Eigenvalues --- 0.34923 0.35032 0.35316 0.355331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.06045711D-04 EMin= 2.61884572D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02214683 RMS(Int)= 0.00030672 Iteration 2 RMS(Cart)= 0.00032702 RMS(Int)= 0.00007365 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007365 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89863 0.00041 0.00000 -0.00010 -0.00010 2.89853 R2 2.06576 -0.00012 0.00000 -0.00028 -0.00028 2.06548 R3 2.06723 0.00028 0.00000 0.00002 0.00002 2.06725 R4 2.06767 -0.00030 0.00000 0.00017 0.00017 2.06784 R5 2.92669 0.00032 0.00000 0.00472 0.00472 2.93141 R6 2.90079 0.00154 0.00000 0.00065 0.00065 2.90143 R7 2.07257 -0.00038 0.00000 -0.00071 -0.00071 2.07186 R8 2.89283 0.00021 0.00000 0.00030 0.00030 2.89313 R9 2.06844 -0.00039 0.00000 -0.00048 -0.00048 2.06796 R10 2.07312 0.00033 0.00000 -0.00028 -0.00028 2.07284 R11 2.06509 0.00001 0.00000 0.00050 0.00050 2.06559 R12 2.06785 0.00012 0.00000 -0.00062 -0.00062 2.06722 R13 2.06201 -0.00030 0.00000 -0.00021 -0.00021 2.06180 R14 2.06575 -0.00013 0.00000 0.00026 0.00026 2.06601 R15 2.06895 -0.00017 0.00000 0.00003 0.00003 2.06898 R16 2.06232 0.00024 0.00000 -0.00041 -0.00041 2.06191 A1 1.94569 -0.00012 0.00000 0.00060 0.00060 1.94630 A2 1.94818 0.00090 0.00000 -0.00015 -0.00015 1.94803 A3 1.92701 -0.00071 0.00000 -0.00094 -0.00094 1.92608 A4 1.87982 -0.00030 0.00000 0.00066 0.00066 1.88048 A5 1.88193 0.00032 0.00000 0.00048 0.00048 1.88242 A6 1.87837 -0.00009 0.00000 -0.00064 -0.00064 1.87773 A7 1.92696 -0.00229 0.00000 -0.00860 -0.00882 1.91814 A8 1.87533 0.00566 0.00000 0.02998 0.03005 1.90538 A9 1.91705 -0.00283 0.00000 -0.02304 -0.02307 1.89398 A10 1.98288 -0.00122 0.00000 0.00043 0.00039 1.98327 A11 1.88584 0.00126 0.00000 0.00231 0.00213 1.88796 A12 1.87477 -0.00070 0.00000 -0.00226 -0.00207 1.87270 A13 2.03741 0.00061 0.00000 0.00419 0.00406 2.04147 A14 1.89403 0.00120 0.00000 0.00357 0.00346 1.89749 A15 1.88528 -0.00136 0.00000 -0.00194 -0.00215 1.88313 A16 1.94244 -0.00386 0.00000 -0.02745 -0.02738 1.91506 A17 1.85036 0.00353 0.00000 0.02385 0.02385 1.87422 A18 1.84332 -0.00008 0.00000 -0.00155 -0.00136 1.84196 A19 1.92595 -0.00007 0.00000 -0.00149 -0.00149 1.92446 A20 1.95439 0.00087 0.00000 0.00176 0.00176 1.95616 A21 1.95155 -0.00076 0.00000 0.00005 0.00005 1.95160 A22 1.87301 -0.00029 0.00000 -0.00054 -0.00054 1.87247 A23 1.87583 0.00028 0.00000 -0.00050 -0.00050 1.87533 A24 1.87945 -0.00003 0.00000 0.00064 0.00064 1.88009 A25 1.92596 -0.00022 0.00000 -0.00128 -0.00128 1.92468 A26 1.94037 -0.00018 0.00000 0.00102 0.00102 1.94139 A27 1.96135 0.00070 0.00000 0.00043 0.00042 1.96177 A28 1.87448 0.00011 0.00000 -0.00142 -0.00142 1.87307 A29 1.87667 -0.00022 0.00000 0.00073 0.00073 1.87741 A30 1.88157 -0.00022 0.00000 0.00047 0.00046 1.88204 D1 -3.05520 0.00073 0.00000 0.00826 0.00819 -3.04702 D2 1.05689 -0.00007 0.00000 -0.00677 -0.00684 1.05005 D3 -0.97726 -0.00091 0.00000 -0.00864 -0.00849 -0.98575 D4 -0.95207 0.00088 0.00000 0.00942 0.00934 -0.94273 D5 -3.12316 0.00008 0.00000 -0.00562 -0.00569 -3.12885 D6 1.12588 -0.00076 0.00000 -0.00748 -0.00733 1.11855 D7 1.13653 0.00087 0.00000 0.00789 0.00781 1.14434 D8 -1.03456 0.00008 0.00000 -0.00715 -0.00722 -1.04178 D9 -3.06871 -0.00076 0.00000 -0.00901 -0.00886 -3.07757 D10 -2.65290 -0.00679 0.00000 0.00000 0.00000 -2.65290 D11 1.41902 -0.00302 0.00000 0.03121 0.03124 1.45027 D12 -0.57145 -0.00284 0.00000 0.03221 0.03220 -0.53925 D13 -0.54486 -0.00199 0.00000 0.03278 0.03273 -0.51212 D14 -2.75611 0.00177 0.00000 0.06399 0.06397 -2.69214 D15 1.53660 0.00196 0.00000 0.06499 0.06493 1.60153 D16 1.53347 -0.00275 0.00000 0.03179 0.03182 1.56529 D17 -0.67779 0.00101 0.00000 0.06300 0.06307 -0.61472 D18 -2.66826 0.00120 0.00000 0.06400 0.06402 -2.60424 D19 -0.96512 0.00040 0.00000 0.00136 0.00138 -0.96374 D20 1.11285 0.00027 0.00000 -0.00059 -0.00057 1.11229 D21 -3.05955 0.00036 0.00000 0.00103 0.00106 -3.05849 D22 -3.10195 0.00004 0.00000 -0.00950 -0.00958 -3.11152 D23 -1.02397 -0.00008 0.00000 -0.01145 -0.01153 -1.03550 D24 1.08681 0.00000 0.00000 -0.00983 -0.00991 1.07691 D25 1.09660 -0.00032 0.00000 -0.01112 -0.01106 1.08553 D26 -3.10861 -0.00045 0.00000 -0.01307 -0.01301 -3.12162 D27 -0.99783 -0.00036 0.00000 -0.01145 -0.01139 -1.00922 D28 -3.10676 0.00074 0.00000 0.00052 0.00054 -3.10622 D29 -1.02157 0.00090 0.00000 -0.00001 0.00001 -1.02156 D30 1.08954 0.00093 0.00000 0.00211 0.00213 1.09167 D31 -0.91963 -0.00053 0.00000 -0.01553 -0.01543 -0.93507 D32 1.16556 -0.00037 0.00000 -0.01606 -0.01596 1.14959 D33 -3.00652 -0.00033 0.00000 -0.01394 -0.01385 -3.02036 D34 1.07630 -0.00056 0.00000 -0.01754 -0.01766 1.05864 D35 -3.12169 -0.00040 0.00000 -0.01807 -0.01819 -3.13988 D36 -1.01058 -0.00036 0.00000 -0.01596 -0.01607 -1.02665 Item Value Threshold Converged? Maximum Force 0.002623 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.082041 0.001800 NO RMS Displacement 0.022131 0.001200 NO Predicted change in Energy=-3.108958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430038 -1.308935 -0.006030 2 6 0 0.167601 -0.122897 0.761300 3 6 0 1.705876 -0.288156 0.874161 4 6 0 2.386445 0.356455 2.084618 5 1 0 3.467806 0.204406 2.036419 6 1 0 2.211568 1.435425 2.128438 7 1 0 2.036942 -0.075044 3.023797 8 1 0 -1.499846 -1.173049 -0.184100 9 1 0 0.054778 -1.446140 -0.977031 10 1 0 -0.299487 -2.234771 0.562454 11 1 0 2.167098 0.078976 -0.047801 12 1 0 1.928055 -1.361833 0.906490 13 6 0 -0.538684 0.007047 2.118373 14 1 0 -1.619578 0.089728 1.976558 15 1 0 -0.358514 -0.872505 2.744982 16 1 0 -0.211327 0.886572 2.674973 17 1 0 -0.037263 0.795104 0.197955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533836 0.000000 3 C 2.525640 1.551238 0.000000 4 C 3.882900 2.627588 1.530981 0.000000 5 H 4.653492 3.553085 2.167454 1.093062 0.000000 6 H 4.366412 2.911226 2.190814 1.093928 1.761252 7 H 4.097356 2.935237 2.185396 1.091056 1.760790 8 H 1.093007 2.185631 3.489930 4.752865 5.612991 9 H 1.093944 2.187578 2.737511 4.249672 4.842928 10 H 1.094253 2.172032 2.812108 4.030591 4.723839 11 H 2.945022 2.166422 1.094316 2.161554 2.459989 12 H 2.529050 2.157601 1.096900 2.133218 2.469955 13 C 2.501339 1.535373 2.583265 2.946118 4.012186 14 H 2.702206 2.171651 3.523736 4.016347 5.089029 15 H 2.786334 2.184881 2.846602 3.079160 4.037639 16 H 3.472156 2.196533 2.880725 2.716241 3.795935 17 H 2.150084 1.096382 2.160843 3.102623 4.001798 6 7 8 9 10 6 H 0.000000 7 H 1.764562 0.000000 8 H 5.091814 4.899499 0.000000 9 H 4.753851 4.670707 1.766401 0.000000 10 H 4.714662 4.022627 1.767897 1.765632 0.000000 11 H 2.564751 3.078210 3.877193 2.766106 3.436550 12 H 3.065646 2.480055 3.602157 2.657805 2.417091 13 C 3.099074 2.731370 2.760044 3.470659 2.739314 14 H 4.063453 3.807098 2.505471 3.726398 3.024173 15 H 3.508845 2.540057 3.157925 3.788568 2.573457 16 H 2.543690 2.470039 3.751883 4.341600 3.770052 17 H 3.032164 3.611768 2.481682 2.532240 3.062966 11 12 13 14 15 11 H 0.000000 12 H 1.744632 0.000000 13 C 3.466806 3.070390 0.000000 14 H 4.293839 3.979670 1.093288 0.000000 15 H 3.883770 2.974541 1.094857 1.762569 0.000000 16 H 3.704405 3.572088 1.091115 1.762361 1.766612 17 H 2.330760 3.002811 2.135524 2.482882 3.061285 16 17 16 H 0.000000 17 H 2.484811 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2726892 3.4281528 2.5923711 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4806427731 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.96D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000743 -0.005271 0.002187 Rot= 0.999999 0.000849 0.000303 0.000689 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829336741 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600958 0.002024586 -0.003600365 2 6 -0.000312041 -0.001252726 0.004143131 3 6 -0.000700607 -0.004849155 0.002285168 4 6 0.000857996 0.003721050 -0.002431026 5 1 -0.000130284 0.000026072 -0.000024815 6 1 -0.000032201 0.000077359 0.000039174 7 1 -0.000042121 0.000039757 0.000008345 8 1 -0.000089710 0.000018598 -0.000054362 9 1 -0.000060488 0.000029184 -0.000007709 10 1 -0.000056469 0.000066077 -0.000023833 11 1 -0.000019405 0.000069103 -0.000030749 12 1 0.000048970 0.000047405 -0.000093633 13 6 -0.000269789 -0.000307931 -0.000126189 14 1 0.000073737 0.000096158 0.000009665 15 1 0.000023495 0.000105947 -0.000041262 16 1 0.000023912 0.000084300 0.000064374 17 1 0.000084045 0.000004217 -0.000115915 ------------------------------------------------------------------- Cartesian Forces: Max 0.004849155 RMS 0.001300771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890361 RMS 0.000748416 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 53 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-04 DEPred=-3.11D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.0735D+00 4.8637D-01 Trust test= 9.88D-01 RLast= 1.62D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00284 0.00347 0.01415 0.03763 Eigenvalues --- 0.04149 0.04290 0.04459 0.04622 0.04767 Eigenvalues --- 0.05086 0.05348 0.05401 0.05507 0.08006 Eigenvalues --- 0.10434 0.12073 0.12354 0.12630 0.12972 Eigenvalues --- 0.13829 0.15040 0.15480 0.15695 0.16406 Eigenvalues --- 0.18176 0.18828 0.22646 0.27968 0.28281 Eigenvalues --- 0.29221 0.30545 0.32915 0.33355 0.33956 Eigenvalues --- 0.34126 0.34355 0.34488 0.34612 0.34727 Eigenvalues --- 0.34924 0.35030 0.35317 0.355301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.21109293D-06 EMin= 2.61883020D-03 Quartic linear search produced a step of 0.01824. Iteration 1 RMS(Cart)= 0.00264416 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89853 0.00004 -0.00000 0.00022 0.00022 2.89875 R2 2.06548 0.00010 -0.00001 0.00030 0.00030 2.06578 R3 2.06725 -0.00002 0.00000 -0.00009 -0.00009 2.06716 R4 2.06784 -0.00008 0.00000 -0.00025 -0.00025 2.06759 R5 2.93141 0.00006 0.00009 -0.00002 0.00007 2.93148 R6 2.90143 -0.00002 0.00001 -0.00036 -0.00035 2.90108 R7 2.07186 0.00005 -0.00001 0.00019 0.00018 2.07204 R8 2.89313 0.00001 0.00001 -0.00003 -0.00003 2.89311 R9 2.06796 0.00004 -0.00001 0.00019 0.00018 2.06814 R10 2.07284 -0.00004 -0.00001 -0.00017 -0.00017 2.07267 R11 2.06559 -0.00013 0.00001 -0.00041 -0.00040 2.06519 R12 2.06722 0.00008 -0.00001 0.00025 0.00024 2.06746 R13 2.06180 0.00001 -0.00000 0.00011 0.00011 2.06191 R14 2.06601 -0.00007 0.00000 -0.00024 -0.00023 2.06578 R15 2.06898 -0.00011 0.00000 -0.00029 -0.00029 2.06869 R16 2.06191 0.00011 -0.00001 0.00038 0.00037 2.06228 A1 1.94630 -0.00000 0.00001 -0.00048 -0.00047 1.94582 A2 1.94803 0.00002 -0.00000 0.00009 0.00009 1.94812 A3 1.92608 0.00002 -0.00002 0.00049 0.00047 1.92655 A4 1.88048 -0.00004 0.00001 -0.00058 -0.00056 1.87992 A5 1.88242 -0.00001 0.00001 -0.00014 -0.00013 1.88228 A6 1.87773 0.00002 -0.00001 0.00062 0.00061 1.87834 A7 1.91814 -0.00039 -0.00016 0.00119 0.00103 1.91917 A8 1.90538 0.00156 0.00055 -0.00070 -0.00015 1.90523 A9 1.89398 -0.00130 -0.00042 -0.00087 -0.00129 1.89269 A10 1.98327 0.00012 0.00001 0.00202 0.00203 1.98529 A11 1.88796 -0.00014 0.00004 -0.00202 -0.00198 1.88598 A12 1.87270 0.00005 -0.00004 0.00021 0.00018 1.87287 A13 2.04147 0.00014 0.00007 0.00030 0.00037 2.04184 A14 1.89749 -0.00002 0.00006 -0.00138 -0.00132 1.89617 A15 1.88313 -0.00003 -0.00004 0.00157 0.00153 1.88466 A16 1.91506 -0.00156 -0.00050 -0.00041 -0.00091 1.91415 A17 1.87422 0.00153 0.00044 0.00034 0.00077 1.87499 A18 1.84196 -0.00001 -0.00002 -0.00042 -0.00044 1.84151 A19 1.92446 -0.00002 -0.00003 -0.00000 -0.00003 1.92443 A20 1.95616 0.00002 0.00003 -0.00005 -0.00002 1.95614 A21 1.95160 0.00000 0.00000 0.00010 0.00010 1.95170 A22 1.87247 0.00001 -0.00001 0.00018 0.00017 1.87264 A23 1.87533 0.00003 -0.00001 0.00042 0.00041 1.87574 A24 1.88009 -0.00004 0.00001 -0.00062 -0.00061 1.87948 A25 1.92468 0.00001 -0.00002 0.00005 0.00003 1.92471 A26 1.94139 0.00001 0.00002 0.00032 0.00034 1.94173 A27 1.96177 -0.00000 0.00001 -0.00020 -0.00020 1.96158 A28 1.87307 0.00004 -0.00003 0.00084 0.00081 1.87388 A29 1.87741 -0.00004 0.00001 -0.00061 -0.00059 1.87681 A30 1.88204 -0.00002 0.00001 -0.00038 -0.00037 1.88166 D1 -3.04702 0.00072 0.00015 0.00349 0.00364 -3.04338 D2 1.05005 -0.00024 -0.00012 0.00061 0.00048 1.05053 D3 -0.98575 -0.00043 -0.00015 0.00123 0.00107 -0.98467 D4 -0.94273 0.00068 0.00017 0.00249 0.00265 -0.94007 D5 -3.12885 -0.00028 -0.00010 -0.00040 -0.00050 -3.12935 D6 1.11855 -0.00048 -0.00013 0.00022 0.00009 1.11863 D7 1.14434 0.00073 0.00014 0.00366 0.00380 1.14814 D8 -1.04178 -0.00023 -0.00013 0.00077 0.00064 -1.04114 D9 -3.07757 -0.00043 -0.00016 0.00139 0.00123 -3.07634 D10 -2.65290 -0.00389 0.00000 0.00000 0.00000 -2.65290 D11 1.45027 -0.00185 0.00057 0.00151 0.00208 1.45235 D12 -0.53925 -0.00181 0.00059 0.00189 0.00248 -0.53677 D13 -0.51212 -0.00206 0.00060 0.00142 0.00202 -0.51010 D14 -2.69214 -0.00002 0.00117 0.00293 0.00410 -2.68804 D15 1.60153 0.00002 0.00118 0.00332 0.00450 1.60603 D16 1.56529 -0.00202 0.00058 0.00156 0.00214 1.56743 D17 -0.61472 0.00002 0.00115 0.00307 0.00422 -0.61050 D18 -2.60424 0.00006 0.00117 0.00345 0.00462 -2.59962 D19 -0.96374 0.00043 0.00003 -0.00362 -0.00360 -0.96733 D20 1.11229 0.00049 -0.00001 -0.00234 -0.00235 1.10994 D21 -3.05849 0.00047 0.00002 -0.00275 -0.00273 -3.06122 D22 -3.11152 -0.00032 -0.00017 -0.00606 -0.00624 -3.11776 D23 -1.03550 -0.00026 -0.00021 -0.00478 -0.00499 -1.04049 D24 1.07691 -0.00028 -0.00018 -0.00519 -0.00537 1.07154 D25 1.08553 -0.00025 -0.00020 -0.00491 -0.00511 1.08043 D26 -3.12162 -0.00019 -0.00024 -0.00363 -0.00386 -3.12549 D27 -1.00922 -0.00021 -0.00021 -0.00403 -0.00424 -1.01346 D28 -3.10622 0.00085 0.00001 0.00113 0.00114 -3.10508 D29 -1.02156 0.00086 0.00000 0.00132 0.00132 -1.02024 D30 1.09167 0.00082 0.00004 0.00055 0.00059 1.09226 D31 -0.93507 -0.00042 -0.00028 -0.00087 -0.00115 -0.93622 D32 1.14959 -0.00042 -0.00029 -0.00069 -0.00098 1.14862 D33 -3.02036 -0.00045 -0.00025 -0.00146 -0.00171 -3.02207 D34 1.05864 -0.00041 -0.00032 -0.00140 -0.00172 1.05692 D35 -3.13988 -0.00040 -0.00033 -0.00121 -0.00155 -3.14143 D36 -1.02665 -0.00043 -0.00029 -0.00198 -0.00228 -1.02893 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010463 0.001800 NO RMS Displacement 0.002644 0.001200 NO Predicted change in Energy=-2.184654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430188 -1.310117 -0.005203 2 6 0 0.167996 -0.124413 0.762449 3 6 0 1.706558 -0.287970 0.874342 4 6 0 2.387565 0.356451 2.084635 5 1 0 3.468927 0.206489 2.034767 6 1 0 2.210559 1.435134 2.130075 7 1 0 2.039780 -0.076399 3.023898 8 1 0 -1.499610 -1.172219 -0.185006 9 1 0 0.055352 -1.448170 -0.975666 10 1 0 -0.302457 -2.235910 0.563741 11 1 0 2.165719 0.082619 -0.047383 12 1 0 1.931795 -1.361010 0.903381 13 6 0 -0.540024 0.006889 2.118275 14 1 0 -1.620169 0.094526 1.974703 15 1 0 -0.364051 -0.873430 2.744728 16 1 0 -0.210205 0.884925 2.676158 17 1 0 -0.036114 0.792984 0.197660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533951 0.000000 3 C 2.526672 1.551272 0.000000 4 C 3.883890 2.627906 1.530966 0.000000 5 H 4.654532 3.553089 2.167261 1.092849 0.000000 6 H 4.366848 2.911126 2.190883 1.094054 1.761290 7 H 4.098567 2.935990 2.185496 1.091114 1.760928 8 H 1.093164 2.185515 3.490506 4.753759 5.613786 9 H 1.093896 2.187708 2.737714 4.249861 4.842840 10 H 1.094123 2.172379 2.815509 4.033568 4.727851 11 H 2.946222 2.165545 1.094413 2.160948 2.459480 12 H 2.531221 2.158708 1.096809 2.133719 2.469790 13 C 2.501145 1.535186 2.584849 2.948576 4.014785 14 H 2.703535 2.171412 3.524800 4.017788 5.090682 15 H 2.785173 2.184841 2.851058 3.085404 4.044996 16 H 3.472218 2.196380 2.880313 2.716172 3.795743 17 H 2.149298 1.096478 2.159460 3.102491 4.000532 6 7 8 9 10 6 H 0.000000 7 H 1.764319 0.000000 8 H 5.091487 4.901547 0.000000 9 H 4.754365 4.670784 1.766126 0.000000 10 H 4.716484 4.025163 1.767834 1.765882 0.000000 11 H 2.563714 3.077973 3.876622 2.767431 3.441067 12 H 3.066090 2.481628 3.604826 2.656963 2.423363 13 C 3.099311 2.735412 2.759747 3.470467 2.739191 14 H 4.061508 3.811201 2.506695 3.727192 3.026238 15 H 3.512248 2.547861 3.156281 3.787817 2.572324 16 H 2.541856 2.471335 3.752421 4.341621 3.769673 17 H 3.032181 3.612864 2.479975 2.531369 3.062541 11 12 13 14 15 11 H 0.000000 12 H 1.744344 0.000000 13 C 3.466533 3.075224 0.000000 14 H 4.292077 3.985319 1.093164 0.000000 15 H 3.887113 2.983153 1.094702 1.762870 0.000000 16 H 3.702213 3.574231 1.091312 1.762036 1.766405 17 H 2.326528 3.001732 2.135563 2.480918 3.061377 16 17 16 H 0.000000 17 H 2.486305 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2712256 3.4260230 2.5906215 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4533386189 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.96D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000083 -0.001100 0.000391 Rot= 1.000000 0.000090 -0.000008 -0.000037 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.829338866 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522506 0.002111773 -0.003607052 2 6 -0.000408395 -0.001130041 0.003802393 3 6 -0.000630595 -0.004742946 0.002147642 4 6 0.000593233 0.003752046 -0.002319980 5 1 -0.000012492 0.000006005 -0.000006290 6 1 -0.000005599 0.000004826 -0.000003910 7 1 -0.000015920 0.000004560 -0.000003232 8 1 -0.000010170 -0.000004450 -0.000005370 9 1 -0.000008601 -0.000001640 -0.000006683 10 1 0.000002270 -0.000004792 0.000000130 11 1 -0.000013251 0.000005319 -0.000002060 12 1 -0.000020824 -0.000012051 -0.000005362 13 6 -0.000011356 -0.000032419 0.000007446 14 1 0.000006610 0.000010600 -0.000002628 15 1 0.000010556 0.000012931 -0.000003491 16 1 0.000000542 0.000009009 0.000009427 17 1 0.000001486 0.000011270 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.004742946 RMS 0.001259993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003816137 RMS 0.000731782 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 53 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.12D-06 DEPred=-2.18D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.0735D+00 5.6208D-02 Trust test= 9.73D-01 RLast= 1.87D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00283 0.00352 0.01431 0.03802 Eigenvalues --- 0.04147 0.04290 0.04465 0.04623 0.04749 Eigenvalues --- 0.05008 0.05351 0.05403 0.05486 0.08040 Eigenvalues --- 0.10530 0.12073 0.12354 0.12657 0.12918 Eigenvalues --- 0.13845 0.15012 0.15465 0.15701 0.16440 Eigenvalues --- 0.18220 0.18790 0.22617 0.28013 0.28332 Eigenvalues --- 0.29218 0.30705 0.32916 0.33321 0.33972 Eigenvalues --- 0.34028 0.34357 0.34399 0.34623 0.34729 Eigenvalues --- 0.34889 0.35029 0.35328 0.355271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.99790902D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96600 0.03400 Iteration 1 RMS(Cart)= 0.00032880 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89875 -0.00001 -0.00001 -0.00004 -0.00005 2.89870 R2 2.06578 0.00001 -0.00001 0.00005 0.00004 2.06582 R3 2.06716 0.00000 0.00000 0.00000 0.00000 2.06717 R4 2.06759 0.00000 0.00001 0.00000 0.00001 2.06760 R5 2.93148 -0.00001 -0.00000 0.00003 0.00002 2.93150 R6 2.90108 0.00001 0.00001 0.00000 0.00001 2.90110 R7 2.07204 0.00001 -0.00001 0.00002 0.00002 2.07206 R8 2.89311 -0.00001 0.00000 -0.00004 -0.00004 2.89307 R9 2.06814 -0.00000 -0.00001 0.00000 -0.00001 2.06814 R10 2.07267 0.00001 0.00001 0.00001 0.00002 2.07269 R11 2.06519 -0.00001 0.00001 -0.00006 -0.00005 2.06514 R12 2.06746 0.00001 -0.00001 0.00003 0.00002 2.06748 R13 2.06191 0.00000 -0.00000 0.00000 -0.00000 2.06190 R14 2.06578 -0.00000 0.00001 -0.00002 -0.00002 2.06576 R15 2.06869 -0.00001 0.00001 -0.00005 -0.00004 2.06865 R16 2.06228 0.00001 -0.00001 0.00005 0.00004 2.06232 A1 1.94582 0.00001 0.00002 0.00006 0.00008 1.94590 A2 1.94812 0.00001 -0.00000 0.00005 0.00005 1.94817 A3 1.92655 0.00000 -0.00002 0.00002 0.00000 1.92655 A4 1.87992 -0.00001 0.00002 -0.00011 -0.00010 1.87982 A5 1.88228 -0.00000 0.00000 -0.00004 -0.00003 1.88225 A6 1.87834 -0.00000 -0.00002 0.00002 -0.00001 1.87834 A7 1.91917 -0.00049 -0.00003 -0.00012 -0.00016 1.91901 A8 1.90523 0.00173 0.00001 0.00003 0.00003 1.90526 A9 1.89269 -0.00129 0.00004 0.00006 0.00010 1.89279 A10 1.98529 -0.00006 -0.00007 0.00004 -0.00003 1.98527 A11 1.88598 0.00002 0.00007 -0.00002 0.00005 1.88603 A12 1.87287 0.00001 -0.00001 0.00002 0.00002 1.87289 A13 2.04184 -0.00000 -0.00001 -0.00004 -0.00006 2.04179 A14 1.89617 0.00006 0.00004 -0.00012 -0.00007 1.89610 A15 1.88466 -0.00005 -0.00005 -0.00014 -0.00020 1.88446 A16 1.91415 -0.00149 0.00003 0.00004 0.00007 1.91422 A17 1.87499 0.00154 -0.00003 0.00020 0.00018 1.87517 A18 1.84151 -0.00002 0.00002 0.00007 0.00009 1.84160 A19 1.92443 0.00000 0.00000 0.00006 0.00006 1.92450 A20 1.95614 -0.00001 0.00000 -0.00012 -0.00012 1.95602 A21 1.95170 -0.00001 -0.00000 -0.00006 -0.00006 1.95164 A22 1.87264 0.00000 -0.00001 0.00003 0.00003 1.87266 A23 1.87574 0.00001 -0.00001 0.00017 0.00015 1.87589 A24 1.87948 0.00000 0.00002 -0.00007 -0.00005 1.87944 A25 1.92471 -0.00000 -0.00000 -0.00002 -0.00002 1.92468 A26 1.94173 -0.00000 -0.00001 0.00001 0.00000 1.94173 A27 1.96158 0.00001 0.00001 -0.00001 -0.00000 1.96157 A28 1.87388 0.00001 -0.00003 0.00017 0.00014 1.87402 A29 1.87681 -0.00000 0.00002 -0.00009 -0.00007 1.87674 A30 1.88166 -0.00000 0.00001 -0.00006 -0.00004 1.88162 D1 -3.04338 0.00060 -0.00012 -0.00052 -0.00064 -3.04402 D2 1.05053 -0.00018 -0.00002 -0.00051 -0.00052 1.05000 D3 -0.98467 -0.00042 -0.00004 -0.00058 -0.00062 -0.98529 D4 -0.94007 0.00060 -0.00009 -0.00059 -0.00068 -0.94075 D5 -3.12935 -0.00018 0.00002 -0.00057 -0.00056 -3.12991 D6 1.11863 -0.00042 -0.00000 -0.00065 -0.00065 1.11798 D7 1.14814 0.00060 -0.00013 -0.00052 -0.00065 1.14749 D8 -1.04114 -0.00018 -0.00002 -0.00051 -0.00053 -1.04168 D9 -3.07634 -0.00042 -0.00004 -0.00058 -0.00063 -3.07697 D10 -2.65290 -0.00382 -0.00000 0.00000 -0.00000 -2.65290 D11 1.45235 -0.00184 -0.00007 0.00007 0.00000 1.45235 D12 -0.53677 -0.00183 -0.00008 0.00012 0.00004 -0.53673 D13 -0.51010 -0.00198 -0.00007 -0.00003 -0.00010 -0.51020 D14 -2.68804 -0.00001 -0.00014 0.00005 -0.00009 -2.68813 D15 1.60603 0.00000 -0.00015 0.00009 -0.00006 1.60597 D16 1.56743 -0.00200 -0.00007 0.00001 -0.00006 1.56737 D17 -0.61050 -0.00002 -0.00014 0.00008 -0.00006 -0.61056 D18 -2.59962 -0.00001 -0.00016 0.00013 -0.00003 -2.59965 D19 -0.96733 0.00040 0.00012 -0.00022 -0.00010 -0.96743 D20 1.10994 0.00041 0.00008 -0.00002 0.00006 1.11000 D21 -3.06122 0.00041 0.00009 -0.00008 0.00001 -3.06121 D22 -3.11776 -0.00021 0.00021 -0.00011 0.00010 -3.11766 D23 -1.04049 -0.00021 0.00017 0.00009 0.00026 -1.04023 D24 1.07154 -0.00021 0.00018 0.00003 0.00021 1.07175 D25 1.08043 -0.00020 0.00017 -0.00012 0.00005 1.08048 D26 -3.12549 -0.00019 0.00013 0.00008 0.00021 -3.12528 D27 -1.01346 -0.00020 0.00014 0.00001 0.00016 -1.01330 D28 -3.10508 0.00078 -0.00004 -0.00037 -0.00041 -3.10549 D29 -1.02024 0.00078 -0.00004 -0.00037 -0.00041 -1.02065 D30 1.09226 0.00077 -0.00002 -0.00058 -0.00060 1.09166 D31 -0.93622 -0.00041 0.00004 -0.00053 -0.00049 -0.93671 D32 1.14862 -0.00041 0.00003 -0.00052 -0.00049 1.14813 D33 -3.02207 -0.00042 0.00006 -0.00074 -0.00068 -3.02275 D34 1.05692 -0.00036 0.00006 -0.00031 -0.00025 1.05667 D35 -3.14143 -0.00036 0.00005 -0.00031 -0.00026 3.14150 D36 -1.02893 -0.00037 0.00008 -0.00053 -0.00045 -1.02938 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-3.941714D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5513 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5352 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0965 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0968 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0911 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4875 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.619 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.3833 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7114 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8469 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.621 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9602 -DE/DX = -0.0005 ! ! A8 A(1,2,13) 109.1617 -DE/DX = 0.0017 ! ! A9 A(1,2,17) 108.4431 -DE/DX = -0.0013 ! ! A10 A(3,2,13) 113.749 -DE/DX = -0.0001 ! ! A11 A(3,2,17) 108.0588 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.3076 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.989 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6425 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 107.9829 -DE/DX = -0.0001 ! ! A16 A(4,3,11) 109.6725 -DE/DX = -0.0015 ! ! A17 A(4,3,12) 107.4291 -DE/DX = 0.0015 ! ! A18 A(11,3,12) 105.5109 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.262 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0786 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8239 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2941 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4718 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6865 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.2775 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.2529 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.39 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3652 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5334 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.8112 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.3727 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) 60.1907 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -56.4175 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -53.8621 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) -179.2987 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 64.0931 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 65.7835 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -59.6531 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -176.2614 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -152.0001 -DE/DX = -0.0038 ! ! D11 D(1,2,3,11) 83.2134 -DE/DX = -0.0018 ! ! D12 D(1,2,3,12) -30.7548 -DE/DX = -0.0018 ! ! D13 D(13,2,3,4) -29.2268 -DE/DX = -0.002 ! ! D14 D(13,2,3,11) -154.0132 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 92.0186 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 89.8071 -DE/DX = -0.002 ! ! D17 D(17,2,3,11) -34.9793 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -148.9475 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.4242 -DE/DX = 0.0004 ! ! D20 D(1,2,13,15) 63.5947 -DE/DX = 0.0004 ! ! D21 D(1,2,13,16) -175.3951 -DE/DX = 0.0004 ! ! D22 D(3,2,13,14) -178.6346 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -59.6157 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 61.3946 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 61.9038 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) -179.0773 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -58.067 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -177.9078 -DE/DX = 0.0008 ! ! D29 D(2,3,4,6) -58.4554 -DE/DX = 0.0008 ! ! D30 D(2,3,4,7) 62.5819 -DE/DX = 0.0008 ! ! D31 D(11,3,4,5) -53.6415 -DE/DX = -0.0004 ! ! D32 D(11,3,4,6) 65.8109 -DE/DX = -0.0004 ! ! D33 D(11,3,4,7) -173.1519 -DE/DX = -0.0004 ! ! D34 D(12,3,4,5) 60.5571 -DE/DX = -0.0004 ! ! D35 D(12,3,4,6) 180.0095 -DE/DX = -0.0004 ! ! D36 D(12,3,4,7) -58.9532 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00908661 RMS(Int)= 0.00630291 Iteration 2 RMS(Cart)= 0.00006393 RMS(Int)= 0.00630280 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00630280 Iteration 1 RMS(Cart)= 0.00607039 RMS(Int)= 0.00421231 Iteration 2 RMS(Cart)= 0.00405605 RMS(Int)= 0.00465582 Iteration 3 RMS(Cart)= 0.00271031 RMS(Int)= 0.00535635 Iteration 4 RMS(Cart)= 0.00181117 RMS(Int)= 0.00594446 Iteration 5 RMS(Cart)= 0.00121035 RMS(Int)= 0.00637597 Iteration 6 RMS(Cart)= 0.00080887 RMS(Int)= 0.00667808 Iteration 7 RMS(Cart)= 0.00054057 RMS(Int)= 0.00688527 Iteration 8 RMS(Cart)= 0.00036127 RMS(Int)= 0.00702588 Iteration 9 RMS(Cart)= 0.00024144 RMS(Int)= 0.00712075 Iteration 10 RMS(Cart)= 0.00016136 RMS(Int)= 0.00718454 Iteration 11 RMS(Cart)= 0.00010784 RMS(Int)= 0.00722734 Iteration 12 RMS(Cart)= 0.00007207 RMS(Int)= 0.00725602 Iteration 13 RMS(Cart)= 0.00004817 RMS(Int)= 0.00727521 Iteration 14 RMS(Cart)= 0.00003219 RMS(Int)= 0.00728806 Iteration 15 RMS(Cart)= 0.00002151 RMS(Int)= 0.00729665 Iteration 16 RMS(Cart)= 0.00001438 RMS(Int)= 0.00730239 Iteration 17 RMS(Cart)= 0.00000961 RMS(Int)= 0.00730623 Iteration 18 RMS(Cart)= 0.00000642 RMS(Int)= 0.00730880 Iteration 19 RMS(Cart)= 0.00000429 RMS(Int)= 0.00731051 Iteration 20 RMS(Cart)= 0.00000287 RMS(Int)= 0.00731166 Iteration 21 RMS(Cart)= 0.00000192 RMS(Int)= 0.00731243 Iteration 22 RMS(Cart)= 0.00000128 RMS(Int)= 0.00731294 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00731328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432688 -1.315680 0.015778 2 6 0 0.173965 -0.109476 0.743897 3 6 0 1.713650 -0.262433 0.855575 4 6 0 2.383108 0.341198 2.093104 5 1 0 3.464664 0.190821 2.049653 6 1 0 2.207368 1.418254 2.171471 7 1 0 2.024674 -0.121029 3.014252 8 1 0 -1.505424 -1.185623 -0.149742 9 1 0 0.037252 -1.476284 -0.958925 10 1 0 -0.292433 -2.226725 0.605281 11 1 0 2.169040 0.114666 -0.065378 12 1 0 1.946917 -1.333850 0.881499 13 6 0 -0.536565 0.012596 2.099283 14 1 0 -1.617462 0.088820 1.954875 15 1 0 -0.351562 -0.866455 2.724887 16 1 0 -0.216717 0.893523 2.658460 17 1 0 -0.036353 0.808056 0.181588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533986 0.000000 3 C 2.534039 1.551289 0.000000 4 C 3.871593 2.627504 1.531019 0.000000 5 H 4.647100 3.553009 2.167328 1.092824 0.000000 6 H 4.369359 2.916616 2.190901 1.094109 1.761313 7 H 4.056681 2.929124 2.185547 1.091166 1.761043 8 H 1.093195 2.185642 3.496481 4.741542 5.606578 9 H 1.093929 2.187797 2.752482 4.256895 4.855711 10 H 1.094161 2.172437 2.818769 3.995793 4.695372 11 H 2.970094 2.164598 1.094413 2.180868 2.481491 12 H 2.532256 2.159024 1.096822 2.112826 2.448012 13 C 2.473076 1.535197 2.585714 2.938113 4.005504 14 H 2.671406 2.171406 3.525357 4.010905 5.084033 15 H 2.747300 2.184838 2.850310 3.055486 4.017132 16 H 3.451230 2.196404 2.883217 2.717311 3.796973 17 H 2.166755 1.096489 2.159332 3.118596 4.015939 6 7 8 9 10 6 H 0.000000 7 H 1.764383 0.000000 8 H 5.094411 4.858581 0.000000 9 H 4.784049 4.644642 1.766100 0.000000 10 H 4.689117 3.950453 1.767852 1.765954 0.000000 11 H 2.589266 3.092008 3.898661 2.806077 3.462765 12 H 3.050563 2.454713 3.606118 2.655987 2.426563 13 C 3.083870 2.723044 2.726267 3.449444 2.702999 14 H 4.055075 3.798877 2.462960 3.698359 2.989791 15 H 3.474807 2.507167 3.113962 3.754136 2.519238 16 H 2.527585 2.485908 3.724193 4.331969 3.735936 17 H 3.060434 3.624226 2.498540 2.554289 3.074896 11 12 13 14 15 11 H 0.000000 12 H 1.744738 0.000000 13 C 3.466479 3.076297 0.000000 14 H 4.291816 3.985087 1.093161 0.000000 15 H 3.886078 2.983210 1.094686 1.762944 0.000000 16 H 3.703747 3.577722 1.091335 1.762006 1.766386 17 H 2.324981 3.001831 2.135539 2.482288 3.061325 16 17 16 H 0.000000 17 H 2.484901 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.3134079 3.4274904 2.6073584 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6468256027 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.97D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003856 0.004422 -0.007285 Rot= 1.000000 0.000496 0.000288 0.000383 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.828216517 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001972779 0.002977470 -0.007415778 2 6 -0.002350156 -0.003206201 0.007425644 3 6 -0.001337558 -0.008733414 0.003759878 4 6 0.001174796 0.006768935 -0.003628842 5 1 0.000009185 0.000020840 -0.000049959 6 1 0.000278025 0.000131882 0.000405463 7 1 -0.000162880 -0.000123100 -0.000475443 8 1 0.000133886 0.000083435 -0.000052628 9 1 -0.000188949 -0.000473033 -0.000319334 10 1 0.000210289 0.000445492 0.000086169 11 1 0.001119474 0.001131977 0.001487082 12 1 -0.000860718 -0.000579821 -0.002058362 13 6 0.000847858 0.002564955 0.001647775 14 1 0.000142215 0.000063787 -0.000058141 15 1 -0.000007318 0.000128962 -0.000149947 16 1 -0.000203877 0.000091168 0.000468917 17 1 -0.000777052 -0.001293336 -0.001072495 ------------------------------------------------------------------- Cartesian Forces: Max 0.008733414 RMS 0.002490235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006857085 RMS 0.001493591 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 54 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00262 0.00283 0.00352 0.01429 0.03791 Eigenvalues --- 0.04157 0.04285 0.04446 0.04623 0.04746 Eigenvalues --- 0.05007 0.05353 0.05403 0.05486 0.08039 Eigenvalues --- 0.10557 0.12072 0.12357 0.12654 0.12928 Eigenvalues --- 0.13820 0.15007 0.15470 0.15700 0.16441 Eigenvalues --- 0.18240 0.18756 0.22597 0.28005 0.28338 Eigenvalues --- 0.29223 0.30699 0.32916 0.33321 0.33972 Eigenvalues --- 0.34024 0.34357 0.34399 0.34624 0.34729 Eigenvalues --- 0.34888 0.35027 0.35328 0.355231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.20384003D-04 EMin= 2.61513224D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02278229 RMS(Int)= 0.00033642 Iteration 2 RMS(Cart)= 0.00035831 RMS(Int)= 0.00007924 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007924 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89881 0.00043 0.00000 -0.00006 -0.00006 2.89875 R2 2.06584 -0.00011 0.00000 0.00022 0.00022 2.06606 R3 2.06723 0.00027 0.00000 -0.00006 -0.00006 2.06717 R4 2.06766 -0.00030 0.00000 -0.00002 -0.00002 2.06764 R5 2.93151 0.00032 0.00000 0.00477 0.00477 2.93628 R6 2.90110 0.00155 0.00000 0.00050 0.00050 2.90160 R7 2.07206 -0.00038 0.00000 -0.00043 -0.00043 2.07164 R8 2.89321 0.00022 0.00000 0.00015 0.00015 2.89336 R9 2.06814 -0.00040 0.00000 -0.00034 -0.00034 2.06780 R10 2.07269 0.00033 0.00000 -0.00032 -0.00032 2.07237 R11 2.06514 0.00001 0.00000 -0.00017 -0.00017 2.06497 R12 2.06757 0.00011 0.00000 -0.00028 -0.00028 2.06729 R13 2.06200 -0.00029 0.00000 -0.00011 -0.00011 2.06189 R14 2.06577 -0.00013 0.00000 -0.00008 -0.00008 2.06570 R15 2.06866 -0.00019 0.00000 -0.00051 -0.00051 2.06814 R16 2.06233 0.00025 0.00000 0.00020 0.00020 2.06253 A1 1.94593 -0.00012 0.00000 0.00044 0.00044 1.94637 A2 1.94817 0.00089 0.00000 0.00030 0.00030 1.94847 A3 1.92655 -0.00070 0.00000 -0.00041 -0.00041 1.92614 A4 1.87980 -0.00030 0.00000 -0.00038 -0.00038 1.87941 A5 1.88223 0.00031 0.00000 0.00008 0.00008 1.88231 A6 1.87836 -0.00009 0.00000 -0.00006 -0.00006 1.87831 A7 1.92747 -0.00229 0.00000 -0.00789 -0.00815 1.91932 A8 1.87397 0.00571 0.00000 0.02957 0.02963 1.90361 A9 1.91634 -0.00286 0.00000 -0.02348 -0.02353 1.89282 A10 1.98630 -0.00124 0.00000 0.00214 0.00208 1.98837 A11 1.88578 0.00126 0.00000 0.00050 0.00031 1.88609 A12 1.87282 -0.00070 0.00000 -0.00212 -0.00192 1.87090 A13 2.04127 0.00062 0.00000 0.00434 0.00418 2.04545 A14 1.89488 0.00120 0.00000 0.00217 0.00204 1.89692 A15 1.88505 -0.00136 0.00000 -0.00136 -0.00159 1.88345 A16 1.94163 -0.00389 0.00000 -0.02756 -0.02750 1.91413 A17 1.84734 0.00356 0.00000 0.02491 0.02490 1.87225 A18 1.84209 -0.00009 0.00000 -0.00169 -0.00150 1.84059 A19 1.92449 -0.00007 0.00000 -0.00122 -0.00122 1.92327 A20 1.95604 0.00086 0.00000 0.00126 0.00126 1.95730 A21 1.95165 -0.00075 0.00000 -0.00016 -0.00016 1.95149 A22 1.87263 -0.00028 0.00000 -0.00023 -0.00023 1.87241 A23 1.87588 0.00027 0.00000 0.00059 0.00059 1.87647 A24 1.87945 -0.00003 0.00000 -0.00024 -0.00025 1.87921 A25 1.92469 -0.00022 0.00000 -0.00129 -0.00129 1.92340 A26 1.94173 -0.00018 0.00000 0.00137 0.00137 1.94310 A27 1.96157 0.00070 0.00000 0.00019 0.00019 1.96176 A28 1.87401 0.00010 0.00000 0.00008 0.00008 1.87409 A29 1.87674 -0.00022 0.00000 -0.00023 -0.00023 1.87651 A30 1.88162 -0.00022 0.00000 -0.00015 -0.00015 1.88147 D1 -3.05517 0.00073 0.00000 0.00890 0.00882 -3.04635 D2 1.05327 -0.00008 0.00000 -0.00851 -0.00858 1.04468 D3 -0.97743 -0.00093 0.00000 -0.01007 -0.00993 -0.98735 D4 -0.95192 0.00089 0.00000 0.00892 0.00885 -0.94307 D5 -3.12666 0.00008 0.00000 -0.00848 -0.00856 -3.13522 D6 1.12583 -0.00077 0.00000 -0.01005 -0.00990 1.11593 D7 1.13635 0.00089 0.00000 0.00877 0.00870 1.14505 D8 -1.03840 0.00007 0.00000 -0.00863 -0.00871 -1.04710 D9 -3.06909 -0.00077 0.00000 -0.01020 -0.01005 -3.07914 D10 -2.58309 -0.00686 0.00000 0.00000 0.00001 -2.58308 D11 1.48614 -0.00306 0.00000 0.03259 0.03263 1.51877 D12 -0.50321 -0.00286 0.00000 0.03418 0.03417 -0.46904 D13 -0.47406 -0.00201 0.00000 0.03403 0.03397 -0.44009 D14 -2.68802 0.00179 0.00000 0.06662 0.06660 -2.62142 D15 1.60582 0.00199 0.00000 0.06820 0.06813 1.67396 D16 1.60388 -0.00279 0.00000 0.03303 0.03306 1.63695 D17 -0.61007 0.00102 0.00000 0.06563 0.06569 -0.54439 D18 -2.59942 0.00121 0.00000 0.06721 0.06722 -2.53219 D19 -0.97501 0.00041 0.00000 -0.00195 -0.00192 -0.97693 D20 1.10242 0.00029 0.00000 -0.00181 -0.00178 1.10064 D21 -3.06879 0.00038 0.00000 -0.00089 -0.00086 -3.06965 D22 -3.11372 0.00002 0.00000 -0.01469 -0.01477 -3.12850 D23 -1.03629 -0.00011 0.00000 -0.01455 -0.01463 -1.05093 D24 1.07568 -0.00002 0.00000 -0.01363 -0.01371 1.06197 D25 1.08415 -0.00033 0.00000 -0.01516 -0.01511 1.06903 D26 -3.12161 -0.00045 0.00000 -0.01502 -0.01497 -3.13658 D27 -1.00963 -0.00037 0.00000 -0.01410 -0.01405 -1.02369 D28 -3.11985 0.00076 0.00000 0.00164 0.00166 -3.11819 D29 -1.03505 0.00092 0.00000 0.00135 0.00137 -1.03367 D30 1.07730 0.00095 0.00000 0.00181 0.00184 1.07914 D31 -0.92904 -0.00055 0.00000 -0.01655 -0.01645 -0.94549 D32 1.15576 -0.00039 0.00000 -0.01684 -0.01673 1.13903 D33 -3.01508 -0.00035 0.00000 -0.01637 -0.01627 -3.03134 D34 1.06337 -0.00057 0.00000 -0.01814 -0.01827 1.04511 D35 -3.13501 -0.00041 0.00000 -0.01843 -0.01855 3.12962 D36 -1.02266 -0.00037 0.00000 -0.01796 -0.01809 -1.04075 Item Value Threshold Converged? Maximum Force 0.002647 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.085672 0.001800 NO RMS Displacement 0.022763 0.001200 NO Predicted change in Energy=-3.193393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425419 -1.327416 0.012798 2 6 0 0.164620 -0.119846 0.752153 3 6 0 1.708117 -0.264371 0.857352 4 6 0 2.383686 0.329266 2.096493 5 1 0 3.465472 0.184938 2.041973 6 1 0 2.203529 1.404298 2.189226 7 1 0 2.034967 -0.145429 3.014955 8 1 0 -1.498174 -1.206711 -0.160271 9 1 0 0.053039 -1.478454 -0.959253 10 1 0 -0.280836 -2.240222 0.598496 11 1 0 2.161826 0.154693 -0.045907 12 1 0 1.948976 -1.334037 0.836163 13 6 0 -0.540424 0.031909 2.107703 14 1 0 -1.620850 0.115273 1.964024 15 1 0 -0.362005 -0.837000 2.748724 16 1 0 -0.211716 0.920001 2.650374 17 1 0 -0.053376 0.783489 0.170553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533955 0.000000 3 C 2.528896 1.553814 0.000000 4 C 3.870071 2.633098 1.531100 0.000000 5 H 4.641529 3.556986 2.166449 1.092732 0.000000 6 H 4.371552 2.923242 2.191752 1.093961 1.760972 7 H 4.057529 2.935835 2.185459 1.091106 1.761300 8 H 1.093310 2.186018 3.493403 4.745634 5.605742 9 H 1.093900 2.187961 2.741046 4.247040 4.839311 10 H 1.094149 2.172105 2.815481 3.993237 4.690399 11 H 2.982269 2.168203 1.094231 2.160920 2.461635 12 H 2.513111 2.159918 1.096653 2.131661 2.461914 13 C 2.499924 1.535459 2.589807 2.939212 4.009357 14 H 2.705123 2.170672 3.528580 4.012436 5.087396 15 H 2.780256 2.185850 2.861922 3.053587 4.024106 16 H 3.471795 2.196851 2.881567 2.718798 3.798971 17 H 2.149237 1.096263 2.161610 3.139241 4.030231 6 7 8 9 10 6 H 0.000000 7 H 1.764057 0.000000 8 H 5.102951 4.867388 0.000000 9 H 4.779936 4.636737 1.765921 0.000000 10 H 4.688818 3.948465 1.767989 1.765884 0.000000 11 H 2.561068 3.078156 3.906674 2.819283 3.481016 12 H 3.064972 2.483408 3.590535 2.615140 2.418619 13 C 3.069100 2.736274 2.755934 3.469815 2.740014 14 H 4.042051 3.812797 2.505059 3.726582 3.034578 15 H 3.452306 2.508909 3.144808 3.785871 2.568872 16 H 2.506114 2.513095 3.752013 4.341899 3.768553 17 H 3.090964 3.648930 2.481487 2.530646 3.062303 11 12 13 14 15 11 H 0.000000 12 H 1.743465 0.000000 13 C 3.457639 3.111228 0.000000 14 H 4.283692 4.014502 1.093121 0.000000 15 H 3.893988 3.040652 1.094415 1.762745 0.000000 16 H 3.672782 3.611182 1.091443 1.761909 1.766157 17 H 2.312868 2.989375 2.134160 2.473868 3.060751 16 17 16 H 0.000000 17 H 2.488618 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2282729 3.4351172 2.5988760 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4434325625 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.90D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000356 -0.006141 0.002526 Rot= 0.999999 0.000908 0.000307 0.000680 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.828536161 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331082 0.002046928 -0.003801463 2 6 -0.000384159 -0.001045115 0.004117213 3 6 -0.000644602 -0.005142401 0.001867976 4 6 0.000386312 0.004038712 -0.002198480 5 1 0.000055977 -0.000026219 0.000022370 6 1 0.000027755 -0.000029257 -0.000005547 7 1 0.000044060 -0.000013604 0.000018245 8 1 0.000037147 0.000014804 0.000029396 9 1 0.000030709 0.000010063 0.000015535 10 1 0.000002983 0.000005828 -0.000001028 11 1 0.000046464 0.000065384 0.000049837 12 1 0.000052703 0.000061827 -0.000059381 13 6 0.000062417 0.000194758 -0.000007044 14 1 -0.000023113 -0.000022195 0.000016045 15 1 -0.000025853 -0.000049356 0.000008525 16 1 0.000003540 -0.000035177 -0.000022607 17 1 -0.000003422 -0.000074980 -0.000049593 ------------------------------------------------------------------- Cartesian Forces: Max 0.005142401 RMS 0.001318587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890143 RMS 0.000746553 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 54 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.20D-04 DEPred=-3.19D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.0735D+00 5.1255D-01 Trust test= 1.00D+00 RLast= 1.71D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00284 0.00352 0.01409 0.03799 Eigenvalues --- 0.04145 0.04290 0.04467 0.04621 0.04749 Eigenvalues --- 0.04997 0.05353 0.05407 0.05484 0.08061 Eigenvalues --- 0.10557 0.12073 0.12354 0.12663 0.12916 Eigenvalues --- 0.13856 0.15052 0.15465 0.15699 0.16443 Eigenvalues --- 0.18261 0.18774 0.22614 0.28009 0.28353 Eigenvalues --- 0.29216 0.30705 0.32921 0.33322 0.33972 Eigenvalues --- 0.34028 0.34356 0.34399 0.34623 0.34729 Eigenvalues --- 0.34890 0.35029 0.35333 0.355291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03502924D-06 EMin= 2.61529629D-03 Quartic linear search produced a step of 0.03638. Iteration 1 RMS(Cart)= 0.00138246 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89875 0.00002 -0.00000 0.00002 0.00002 2.89877 R2 2.06606 -0.00004 0.00001 -0.00015 -0.00014 2.06592 R3 2.06717 -0.00000 -0.00000 -0.00001 -0.00001 2.06716 R4 2.06764 -0.00001 -0.00000 0.00001 0.00001 2.06766 R5 2.93628 0.00005 0.00017 0.00002 0.00019 2.93648 R6 2.90160 -0.00001 0.00002 -0.00023 -0.00021 2.90139 R7 2.07164 -0.00003 -0.00002 -0.00002 -0.00004 2.07160 R8 2.89336 0.00002 0.00001 0.00009 0.00010 2.89346 R9 2.06780 0.00000 -0.00001 0.00006 0.00005 2.06785 R10 2.07237 -0.00005 -0.00001 -0.00023 -0.00024 2.07214 R11 2.06497 0.00006 -0.00001 0.00021 0.00021 2.06517 R12 2.06729 -0.00003 -0.00001 -0.00013 -0.00014 2.06715 R13 2.06189 0.00001 -0.00000 0.00007 0.00006 2.06195 R14 2.06570 0.00002 -0.00000 0.00008 0.00007 2.06577 R15 2.06814 0.00004 -0.00002 0.00015 0.00013 2.06828 R16 2.06253 -0.00004 0.00001 -0.00017 -0.00016 2.06237 A1 1.94637 -0.00003 0.00002 -0.00031 -0.00030 1.94607 A2 1.94847 -0.00003 0.00001 -0.00045 -0.00044 1.94803 A3 1.92614 0.00001 -0.00001 0.00025 0.00024 1.92638 A4 1.87941 0.00004 -0.00001 0.00040 0.00039 1.87980 A5 1.88231 0.00001 0.00000 0.00014 0.00014 1.88245 A6 1.87831 0.00001 -0.00000 0.00000 -0.00000 1.87831 A7 1.91932 -0.00043 -0.00030 0.00088 0.00057 1.91989 A8 1.90361 0.00177 0.00108 -0.00013 0.00095 1.90455 A9 1.89282 -0.00136 -0.00086 -0.00046 -0.00132 1.89150 A10 1.98837 -0.00011 0.00008 0.00033 0.00040 1.98878 A11 1.88609 -0.00000 0.00001 -0.00070 -0.00069 1.88540 A12 1.87090 0.00003 -0.00007 0.00001 -0.00005 1.87085 A13 2.04545 -0.00003 0.00015 -0.00044 -0.00029 2.04516 A14 1.89692 0.00011 0.00007 -0.00019 -0.00012 1.89680 A15 1.88345 0.00002 -0.00006 0.00130 0.00123 1.88469 A16 1.91413 -0.00155 -0.00100 -0.00045 -0.00145 1.91268 A17 1.87225 0.00154 0.00091 -0.00015 0.00076 1.87301 A18 1.84059 -0.00003 -0.00005 0.00001 -0.00004 1.84055 A19 1.92327 0.00000 -0.00004 -0.00007 -0.00011 1.92316 A20 1.95730 0.00001 0.00005 -0.00002 0.00002 1.95732 A21 1.95149 0.00003 -0.00001 0.00048 0.00047 1.95196 A22 1.87241 -0.00001 -0.00001 -0.00006 -0.00007 1.87234 A23 1.87647 -0.00004 0.00002 -0.00058 -0.00056 1.87591 A24 1.87921 -0.00001 -0.00001 0.00021 0.00020 1.87941 A25 1.92340 0.00002 -0.00005 0.00014 0.00010 1.92350 A26 1.94310 -0.00001 0.00005 -0.00005 -0.00000 1.94310 A27 1.96176 -0.00001 0.00001 -0.00005 -0.00004 1.96171 A28 1.87409 -0.00003 0.00000 -0.00040 -0.00039 1.87370 A29 1.87651 0.00001 -0.00001 0.00019 0.00018 1.87669 A30 1.88147 0.00001 -0.00001 0.00015 0.00015 1.88162 D1 -3.04635 0.00062 0.00032 0.00087 0.00118 -3.04516 D2 1.04468 -0.00019 -0.00031 -0.00006 -0.00038 1.04430 D3 -0.98735 -0.00043 -0.00036 0.00025 -0.00010 -0.98745 D4 -0.94307 0.00062 0.00032 0.00085 0.00117 -0.94190 D5 -3.13522 -0.00018 -0.00031 -0.00008 -0.00039 -3.13561 D6 1.11593 -0.00042 -0.00036 0.00024 -0.00011 1.11581 D7 1.14505 0.00061 0.00032 0.00073 0.00104 1.14609 D8 -1.04710 -0.00019 -0.00032 -0.00020 -0.00052 -1.04763 D9 -3.07914 -0.00043 -0.00037 0.00012 -0.00024 -3.07938 D10 -2.58308 -0.00389 0.00000 0.00000 -0.00000 -2.58308 D11 1.51877 -0.00184 0.00119 0.00112 0.00231 1.52107 D12 -0.46904 -0.00187 0.00124 0.00054 0.00178 -0.46726 D13 -0.44009 -0.00198 0.00124 0.00073 0.00197 -0.43812 D14 -2.62142 0.00007 0.00242 0.00185 0.00427 -2.61715 D15 1.67396 0.00005 0.00248 0.00127 0.00375 1.67770 D16 1.63695 -0.00201 0.00120 0.00047 0.00167 1.63862 D17 -0.54439 0.00004 0.00239 0.00159 0.00398 -0.54041 D18 -2.53219 0.00001 0.00245 0.00101 0.00345 -2.52874 D19 -0.97693 0.00046 -0.00007 -0.00075 -0.00082 -0.97775 D20 1.10064 0.00044 -0.00006 -0.00119 -0.00125 1.09939 D21 -3.06965 0.00045 -0.00003 -0.00106 -0.00109 -3.07074 D22 -3.12850 -0.00025 -0.00054 -0.00203 -0.00257 -3.13106 D23 -1.05093 -0.00027 -0.00053 -0.00246 -0.00300 -1.05393 D24 1.06197 -0.00026 -0.00050 -0.00234 -0.00284 1.05913 D25 1.06903 -0.00020 -0.00055 -0.00136 -0.00191 1.06712 D26 -3.13658 -0.00022 -0.00054 -0.00180 -0.00234 -3.13892 D27 -1.02369 -0.00021 -0.00051 -0.00167 -0.00218 -1.02587 D28 -3.11819 0.00080 0.00006 -0.00013 -0.00007 -3.11825 D29 -1.03367 0.00080 0.00005 -0.00026 -0.00021 -1.03388 D30 1.07914 0.00083 0.00007 0.00034 0.00040 1.07955 D31 -0.94549 -0.00042 -0.00060 -0.00112 -0.00172 -0.94721 D32 1.13903 -0.00042 -0.00061 -0.00126 -0.00187 1.13716 D33 -3.03134 -0.00039 -0.00059 -0.00066 -0.00125 -3.03259 D34 1.04511 -0.00042 -0.00066 -0.00142 -0.00209 1.04302 D35 3.12962 -0.00042 -0.00068 -0.00156 -0.00224 3.12739 D36 -1.04075 -0.00039 -0.00066 -0.00096 -0.00162 -1.04237 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005049 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-9.147190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425760 -1.328213 0.012915 2 6 0 0.164548 -0.120948 0.752570 3 6 0 1.708266 -0.264574 0.857277 4 6 0 2.383438 0.329069 2.096693 5 1 0 3.465421 0.185457 2.042002 6 1 0 2.202672 1.403893 2.189787 7 1 0 2.035705 -0.146268 3.015236 8 1 0 -1.498315 -1.206736 -0.160390 9 1 0 0.053265 -1.479018 -0.958886 10 1 0 -0.281798 -2.241287 0.598363 11 1 0 2.161479 0.157365 -0.044924 12 1 0 1.951201 -1.333593 0.833787 13 6 0 -0.540441 0.032516 2.107833 14 1 0 -1.620743 0.117736 1.964014 15 1 0 -0.364017 -0.836726 2.749073 16 1 0 -0.210078 0.920019 2.650293 17 1 0 -0.053412 0.781689 0.169911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533963 0.000000 3 C 2.529494 1.553917 0.000000 4 C 3.870441 2.632994 1.531151 0.000000 5 H 4.642163 3.557005 2.166494 1.092841 0.000000 6 H 4.371708 2.923129 2.191758 1.093887 1.760955 7 H 4.058292 2.936244 2.185864 1.091138 1.761054 8 H 1.093236 2.185759 3.493633 4.745643 5.606015 9 H 1.093894 2.187652 2.740867 4.246817 4.839278 10 H 1.094157 2.172289 2.816875 3.994397 4.691996 11 H 2.983973 2.168223 1.094258 2.159924 2.460958 12 H 2.514718 2.160841 1.096527 2.132183 2.461738 13 C 2.500684 1.535349 2.590142 2.938901 4.009321 14 H 2.706574 2.170674 3.528927 4.011948 5.087212 15 H 2.780635 2.185804 2.863670 3.055026 4.026090 16 H 3.472294 2.196658 2.880661 2.716987 3.797221 17 H 2.148250 1.096245 2.161168 3.139363 4.030187 6 7 8 9 10 6 H 0.000000 7 H 1.764154 0.000000 8 H 5.102550 4.868109 0.000000 9 H 4.779672 4.636803 1.766107 0.000000 10 H 4.689622 3.949835 1.768026 1.765884 0.000000 11 H 2.559191 3.077757 3.907454 2.820930 3.483813 12 H 3.065257 2.485075 3.592164 2.614764 2.421904 13 C 3.067908 2.737129 2.756466 3.470157 2.741455 14 H 4.040256 3.813709 2.506453 3.727636 3.036901 15 H 3.452689 2.511223 3.144601 3.786242 2.570039 16 H 2.503510 2.512706 3.752676 4.341762 3.769537 17 H 3.091433 3.649848 2.480056 2.529102 3.061717 11 12 13 14 15 11 H 0.000000 12 H 1.743360 0.000000 13 C 3.456924 3.114118 0.000000 14 H 4.282827 4.017780 1.093159 0.000000 15 H 3.895223 3.045559 1.094484 1.762576 0.000000 16 H 3.670165 3.612421 1.091359 1.761991 1.766241 17 H 2.311207 2.988917 2.134010 2.473088 3.060689 16 17 16 H 0.000000 17 H 2.489172 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2268551 3.4348189 2.5983039 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4335521233 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.90D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000080 -0.000681 0.000085 Rot= 1.000000 0.000075 0.000005 0.000014 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.828537075 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429619 0.002009380 -0.003656540 2 6 -0.000349413 -0.000955862 0.003919305 3 6 -0.000585451 -0.004884315 0.001847274 4 6 0.000502756 0.003858207 -0.002122252 5 1 0.000003059 -0.000001551 0.000000842 6 1 0.000002933 -0.000003707 -0.000002685 7 1 0.000002694 -0.000001871 0.000000561 8 1 -0.000000796 -0.000005310 0.000004964 9 1 -0.000002359 0.000001956 0.000007035 10 1 -0.000001363 -0.000001653 0.000000980 11 1 -0.000000052 -0.000004361 -0.000000311 12 1 -0.000000709 -0.000006356 -0.000002342 13 6 0.000004186 0.000018764 -0.000003518 14 1 -0.000000445 -0.000004966 0.000001930 15 1 -0.000001529 -0.000007787 0.000004845 16 1 -0.000001470 -0.000003495 -0.000002328 17 1 -0.000001660 -0.000007074 0.000002240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004884315 RMS 0.001262150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003777081 RMS 0.000724348 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 54 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.14D-07 DEPred=-9.15D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.23D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00261 0.00280 0.00355 0.01429 0.03777 Eigenvalues --- 0.04139 0.04300 0.04466 0.04615 0.04752 Eigenvalues --- 0.04960 0.05358 0.05406 0.05473 0.08072 Eigenvalues --- 0.10543 0.12074 0.12353 0.12660 0.12903 Eigenvalues --- 0.13870 0.15060 0.15466 0.15700 0.16444 Eigenvalues --- 0.18263 0.18801 0.22782 0.28006 0.28349 Eigenvalues --- 0.29193 0.30685 0.32930 0.33332 0.33970 Eigenvalues --- 0.33983 0.34354 0.34377 0.34624 0.34731 Eigenvalues --- 0.34880 0.35030 0.35323 0.355361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.80401593D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00895 -0.00895 Iteration 1 RMS(Cart)= 0.00016067 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89877 0.00002 0.00000 0.00006 0.00006 2.89883 R2 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06591 R3 2.06716 -0.00001 -0.00000 -0.00002 -0.00002 2.06714 R4 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R5 2.93648 0.00000 0.00000 -0.00000 -0.00000 2.93647 R6 2.90139 -0.00000 -0.00000 -0.00001 -0.00002 2.90137 R7 2.07160 -0.00001 -0.00000 -0.00001 -0.00001 2.07159 R8 2.89346 0.00000 0.00000 -0.00001 -0.00001 2.89345 R9 2.06785 -0.00000 0.00000 -0.00000 -0.00000 2.06784 R10 2.07214 0.00001 -0.00000 0.00003 0.00002 2.07216 R11 2.06517 0.00000 0.00000 0.00001 0.00001 2.06518 R12 2.06715 -0.00000 -0.00000 -0.00001 -0.00001 2.06713 R13 2.06195 0.00000 0.00000 0.00001 0.00001 2.06196 R14 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R15 2.06828 0.00001 0.00000 0.00003 0.00003 2.06830 R16 2.06237 -0.00000 -0.00000 -0.00001 -0.00001 2.06236 A1 1.94607 0.00000 -0.00000 0.00002 0.00002 1.94609 A2 1.94803 -0.00000 -0.00000 -0.00003 -0.00003 1.94800 A3 1.92638 0.00000 0.00000 -0.00000 0.00000 1.92638 A4 1.87980 0.00000 0.00000 0.00003 0.00004 1.87984 A5 1.88245 -0.00000 0.00000 -0.00003 -0.00003 1.88242 A6 1.87831 0.00000 -0.00000 0.00001 0.00001 1.87831 A7 1.91989 -0.00047 0.00001 -0.00003 -0.00003 1.91986 A8 1.90455 0.00170 0.00001 0.00002 0.00003 1.90459 A9 1.89150 -0.00128 -0.00001 -0.00004 -0.00006 1.89144 A10 1.98878 -0.00006 0.00000 0.00003 0.00003 1.98881 A11 1.88540 0.00001 -0.00001 0.00003 0.00003 1.88542 A12 1.87085 0.00001 -0.00000 -0.00001 -0.00001 1.87083 A13 2.04516 0.00003 -0.00000 0.00010 0.00009 2.04525 A14 1.89680 0.00006 -0.00000 0.00002 0.00002 1.89682 A15 1.88469 -0.00004 0.00001 -0.00008 -0.00007 1.88461 A16 1.91268 -0.00149 -0.00001 0.00002 0.00000 1.91269 A17 1.87301 0.00150 0.00001 -0.00002 -0.00002 1.87299 A18 1.84055 -0.00002 -0.00000 -0.00004 -0.00004 1.84051 A19 1.92316 0.00000 -0.00000 -0.00001 -0.00001 1.92315 A20 1.95732 0.00000 0.00000 0.00002 0.00002 1.95735 A21 1.95196 0.00000 0.00000 -0.00000 0.00000 1.95196 A22 1.87234 -0.00000 -0.00000 0.00000 0.00000 1.87234 A23 1.87591 -0.00000 -0.00001 -0.00003 -0.00004 1.87587 A24 1.87941 0.00000 0.00000 0.00002 0.00002 1.87943 A25 1.92350 -0.00000 0.00000 -0.00001 -0.00001 1.92349 A26 1.94310 0.00000 -0.00000 0.00002 0.00002 1.94312 A27 1.96171 0.00000 -0.00000 0.00001 0.00001 1.96172 A28 1.87370 -0.00000 -0.00000 -0.00005 -0.00005 1.87365 A29 1.87669 0.00000 0.00000 0.00002 0.00002 1.87671 A30 1.88162 0.00000 0.00000 0.00001 0.00001 1.88164 D1 -3.04516 0.00060 0.00001 -0.00027 -0.00026 -3.04543 D2 1.04430 -0.00019 -0.00000 -0.00030 -0.00031 1.04399 D3 -0.98745 -0.00042 -0.00000 -0.00028 -0.00028 -0.98773 D4 -0.94190 0.00060 0.00001 -0.00023 -0.00022 -0.94212 D5 -3.13561 -0.00018 -0.00000 -0.00027 -0.00027 -3.13589 D6 1.11581 -0.00041 -0.00000 -0.00024 -0.00024 1.11557 D7 1.14609 0.00060 0.00001 -0.00024 -0.00023 1.14586 D8 -1.04763 -0.00018 -0.00000 -0.00028 -0.00028 -1.04791 D9 -3.07938 -0.00041 -0.00000 -0.00025 -0.00025 -3.07963 D10 -2.58308 -0.00378 -0.00000 0.00000 -0.00000 -2.58309 D11 1.52107 -0.00183 0.00002 -0.00012 -0.00010 1.52098 D12 -0.46726 -0.00181 0.00002 -0.00004 -0.00002 -0.46728 D13 -0.43812 -0.00196 0.00002 0.00003 0.00004 -0.43808 D14 -2.61715 -0.00001 0.00004 -0.00009 -0.00005 -2.61720 D15 1.67770 0.00000 0.00003 -0.00001 0.00003 1.67773 D16 1.63862 -0.00197 0.00001 0.00005 0.00006 1.63869 D17 -0.54041 -0.00002 0.00004 -0.00007 -0.00003 -0.54044 D18 -2.52874 -0.00001 0.00003 0.00002 0.00005 -2.52869 D19 -0.97775 0.00042 -0.00001 0.00009 0.00009 -0.97767 D20 1.09939 0.00041 -0.00001 0.00003 0.00002 1.09941 D21 -3.07074 0.00042 -0.00001 0.00007 0.00006 -3.07068 D22 -3.13106 -0.00021 -0.00002 0.00010 0.00007 -3.13099 D23 -1.05393 -0.00022 -0.00003 0.00004 0.00001 -1.05391 D24 1.05913 -0.00021 -0.00003 0.00007 0.00005 1.05918 D25 1.06712 -0.00020 -0.00002 0.00005 0.00003 1.06715 D26 -3.13892 -0.00020 -0.00002 -0.00001 -0.00003 -3.13896 D27 -1.02587 -0.00020 -0.00002 0.00002 0.00000 -1.02586 D28 -3.11825 0.00078 -0.00000 -0.00031 -0.00031 -3.11856 D29 -1.03388 0.00078 -0.00000 -0.00030 -0.00030 -1.03418 D30 1.07955 0.00078 0.00000 -0.00026 -0.00025 1.07929 D31 -0.94721 -0.00041 -0.00002 -0.00019 -0.00020 -0.94741 D32 1.13716 -0.00041 -0.00002 -0.00018 -0.00019 1.13697 D33 -3.03259 -0.00040 -0.00001 -0.00014 -0.00015 -3.03274 D34 1.04302 -0.00038 -0.00002 -0.00024 -0.00026 1.04276 D35 3.12739 -0.00037 -0.00002 -0.00023 -0.00025 3.12714 D36 -1.04237 -0.00037 -0.00001 -0.00019 -0.00021 -1.04257 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-3.358393D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5539 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5353 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5312 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0943 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0965 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0911 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5019 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6138 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.3733 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7047 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8564 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.619 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0016 -DE/DX = -0.0005 ! ! A8 A(1,2,13) 109.1228 -DE/DX = 0.0017 ! ! A9 A(1,2,17) 108.3747 -DE/DX = -0.0013 ! ! A10 A(3,2,13) 113.9487 -DE/DX = -0.0001 ! ! A11 A(3,2,17) 108.0254 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.1916 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.179 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6787 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 107.9847 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5885 -DE/DX = -0.0015 ! ! A17 A(4,3,12) 107.3153 -DE/DX = 0.0015 ! ! A18 A(11,3,12) 105.456 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1889 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1463 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8389 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2769 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4818 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6821 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.2082 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.3315 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.398 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3551 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5264 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.809 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.4751 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) 59.8341 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -56.577 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -53.9666 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) -179.6575 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 63.9315 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 65.6664 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -60.0245 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -176.4355 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -147.9999 -DE/DX = -0.0038 ! ! D11 D(1,2,3,11) 87.1511 -DE/DX = -0.0018 ! ! D12 D(1,2,3,12) -26.772 -DE/DX = -0.0018 ! ! D13 D(13,2,3,4) -25.1025 -DE/DX = -0.002 ! ! D14 D(13,2,3,11) -149.9515 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 96.1253 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 93.8861 -DE/DX = -0.002 ! ! D17 D(17,2,3,11) -30.963 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -144.8861 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.0211 -DE/DX = 0.0004 ! ! D20 D(1,2,13,15) 62.9902 -DE/DX = 0.0004 ! ! D21 D(1,2,13,16) -175.9406 -DE/DX = 0.0004 ! ! D22 D(3,2,13,14) -179.3968 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -60.3855 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 60.6837 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 61.1416 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) -179.8471 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -58.7779 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -178.6628 -DE/DX = 0.0008 ! ! D29 D(2,3,4,6) -59.2372 -DE/DX = 0.0008 ! ! D30 D(2,3,4,7) 61.8534 -DE/DX = 0.0008 ! ! D31 D(11,3,4,5) -54.271 -DE/DX = -0.0004 ! ! D32 D(11,3,4,6) 65.1546 -DE/DX = -0.0004 ! ! D33 D(11,3,4,7) -173.7548 -DE/DX = -0.0004 ! ! D34 D(12,3,4,5) 59.7605 -DE/DX = -0.0004 ! ! D35 D(12,3,4,6) 179.1861 -DE/DX = -0.0004 ! ! D36 D(12,3,4,7) -59.7233 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00906828 RMS(Int)= 0.00630285 Iteration 2 RMS(Cart)= 0.00006304 RMS(Int)= 0.00630274 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630274 Iteration 1 RMS(Cart)= 0.00605981 RMS(Int)= 0.00421285 Iteration 2 RMS(Cart)= 0.00404977 RMS(Int)= 0.00465637 Iteration 3 RMS(Cart)= 0.00270656 RMS(Int)= 0.00535702 Iteration 4 RMS(Cart)= 0.00180891 RMS(Int)= 0.00594530 Iteration 5 RMS(Cart)= 0.00120900 RMS(Int)= 0.00637699 Iteration 6 RMS(Cart)= 0.00080806 RMS(Int)= 0.00667926 Iteration 7 RMS(Cart)= 0.00054009 RMS(Int)= 0.00688658 Iteration 8 RMS(Cart)= 0.00036099 RMS(Int)= 0.00702729 Iteration 9 RMS(Cart)= 0.00024128 RMS(Int)= 0.00712224 Iteration 10 RMS(Cart)= 0.00016127 RMS(Int)= 0.00718609 Iteration 11 RMS(Cart)= 0.00010779 RMS(Int)= 0.00722893 Iteration 12 RMS(Cart)= 0.00007205 RMS(Int)= 0.00725764 Iteration 13 RMS(Cart)= 0.00004815 RMS(Int)= 0.00727686 Iteration 14 RMS(Cart)= 0.00003219 RMS(Int)= 0.00728972 Iteration 15 RMS(Cart)= 0.00002151 RMS(Int)= 0.00729833 Iteration 16 RMS(Cart)= 0.00001438 RMS(Int)= 0.00730408 Iteration 17 RMS(Cart)= 0.00000961 RMS(Int)= 0.00730793 Iteration 18 RMS(Cart)= 0.00000642 RMS(Int)= 0.00731050 Iteration 19 RMS(Cart)= 0.00000429 RMS(Int)= 0.00731222 Iteration 20 RMS(Cart)= 0.00000287 RMS(Int)= 0.00731336 Iteration 21 RMS(Cart)= 0.00000192 RMS(Int)= 0.00731413 Iteration 22 RMS(Cart)= 0.00000128 RMS(Int)= 0.00731465 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00731499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427422 -1.333235 0.034355 2 6 0 0.170228 -0.106014 0.734402 3 6 0 1.714934 -0.238378 0.839412 4 6 0 2.379242 0.313183 2.103971 5 1 0 3.461450 0.169184 2.054931 6 1 0 2.199510 1.384814 2.230368 7 1 0 2.021906 -0.191180 3.003214 8 1 0 -1.502948 -1.219381 -0.125216 9 1 0 0.037031 -1.506849 -0.940727 10 1 0 -0.271348 -2.230966 0.640138 11 1 0 2.164198 0.190121 -0.061671 12 1 0 1.966421 -1.305363 0.812865 13 6 0 -0.537971 0.038009 2.089021 14 1 0 -1.618996 0.111351 1.944046 15 1 0 -0.352656 -0.829994 2.729461 16 1 0 -0.218128 0.928492 2.632897 17 1 0 -0.054019 0.796587 0.154088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534055 0.000000 3 C 2.537029 1.553919 0.000000 4 C 3.856341 2.632714 1.531220 0.000000 5 H 4.632851 3.556918 2.166543 1.092847 0.000000 6 H 4.371617 2.928902 2.191877 1.093925 1.760973 7 H 4.014675 2.929756 2.185977 1.091196 1.761076 8 H 1.093244 2.185875 3.499663 4.731746 5.596999 9 H 1.093913 2.187725 2.755589 4.250724 4.848680 10 H 1.094191 2.172395 2.820538 3.954886 4.657911 11 H 3.007712 2.167336 1.094258 2.179769 2.482600 12 H 2.517407 2.161227 1.096543 2.111176 2.439698 13 C 2.472687 1.535344 2.591041 2.930200 4.001717 14 H 2.674620 2.170670 3.529535 4.006522 5.081985 15 H 2.742706 2.185821 2.863079 3.026773 4.000094 16 H 3.451323 2.196657 2.883558 2.721158 3.801301 17 H 2.165619 1.096239 2.161023 3.155389 4.045412 6 7 8 9 10 6 H 0.000000 7 H 1.764253 0.000000 8 H 5.102824 4.823781 0.000000 9 H 4.805609 4.607101 1.766135 0.000000 10 H 4.659167 3.873483 1.768025 1.765950 0.000000 11 H 2.584953 3.091789 3.929211 2.859596 3.505151 12 H 3.049704 2.458070 3.594984 2.615001 2.427794 13 C 3.054123 2.727865 2.723060 3.449143 2.705291 14 H 4.035428 3.803884 2.462957 3.699042 3.000463 15 H 3.415849 2.474181 3.102253 3.752369 2.516864 16 H 2.493038 2.531512 3.724420 4.332064 3.735786 17 H 3.120152 3.660965 2.498306 2.552005 3.074013 11 12 13 14 15 11 H 0.000000 12 H 1.743675 0.000000 13 C 3.456926 3.115317 0.000000 14 H 4.282717 4.017694 1.093166 0.000000 15 H 3.894305 3.045888 1.094502 1.762561 0.000000 16 H 3.671698 3.615920 1.091357 1.762006 1.766266 17 H 2.309728 2.989040 2.133920 2.474399 3.060636 16 17 16 H 0.000000 17 H 2.487734 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2617629 3.4362420 2.6161001 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6212925624 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.89D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003689 0.004496 -0.007103 Rot= 1.000000 0.000497 0.000282 0.000382 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.827427536 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001888329 0.002812332 -0.007439325 2 6 -0.002251046 -0.002997668 0.007551908 3 6 -0.001209668 -0.008952898 0.003275731 4 6 0.001055981 0.006899160 -0.003255813 5 1 0.000005713 0.000017544 -0.000043103 6 1 0.000268465 0.000105215 0.000409935 7 1 -0.000156019 -0.000106194 -0.000471939 8 1 0.000129370 0.000075535 -0.000041478 9 1 -0.000187360 -0.000475143 -0.000298265 10 1 0.000200683 0.000440050 0.000076006 11 1 0.001095680 0.001090189 0.001553012 12 1 -0.000858077 -0.000499545 -0.002112057 13 6 0.000841974 0.002624381 0.001595225 14 1 0.000140139 0.000066479 -0.000054659 15 1 -0.000013624 0.000135084 -0.000159533 16 1 -0.000197392 0.000105980 0.000468102 17 1 -0.000753147 -0.001340500 -0.001053749 ------------------------------------------------------------------- Cartesian Forces: Max 0.008952898 RMS 0.002484831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006773072 RMS 0.001481296 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 55 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00280 0.00355 0.01426 0.03767 Eigenvalues --- 0.04147 0.04295 0.04448 0.04615 0.04748 Eigenvalues --- 0.04960 0.05360 0.05406 0.05474 0.08075 Eigenvalues --- 0.10569 0.12073 0.12356 0.12657 0.12911 Eigenvalues --- 0.13847 0.15055 0.15471 0.15699 0.16445 Eigenvalues --- 0.18281 0.18770 0.22762 0.27998 0.28355 Eigenvalues --- 0.29198 0.30679 0.32931 0.33331 0.33967 Eigenvalues --- 0.33981 0.34354 0.34377 0.34626 0.34730 Eigenvalues --- 0.34879 0.35028 0.35323 0.355311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.49167839D-04 EMin= 2.61369400D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02373327 RMS(Int)= 0.00036066 Iteration 2 RMS(Cart)= 0.00038826 RMS(Int)= 0.00008587 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008587 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89894 0.00044 0.00000 0.00078 0.00078 2.89973 R2 2.06593 -0.00011 0.00000 -0.00003 -0.00003 2.06590 R3 2.06720 0.00026 0.00000 -0.00038 -0.00038 2.06682 R4 2.06772 -0.00029 0.00000 0.00009 0.00009 2.06781 R5 2.93648 0.00028 0.00000 0.00471 0.00471 2.94119 R6 2.90138 0.00155 0.00000 0.00018 0.00018 2.90156 R7 2.07159 -0.00039 0.00000 -0.00068 -0.00068 2.07091 R8 2.89359 0.00023 0.00000 0.00021 0.00021 2.89380 R9 2.06785 -0.00040 0.00000 -0.00037 -0.00037 2.06748 R10 2.07217 0.00034 0.00000 -0.00021 -0.00021 2.07196 R11 2.06518 0.00001 0.00000 0.00019 0.00019 2.06537 R12 2.06722 0.00011 0.00000 -0.00063 -0.00063 2.06659 R13 2.06206 -0.00029 0.00000 0.00005 0.00005 2.06211 R14 2.06578 -0.00013 0.00000 0.00003 0.00003 2.06581 R15 2.06831 -0.00020 0.00000 -0.00003 -0.00003 2.06827 R16 2.06237 0.00026 0.00000 -0.00013 -0.00013 2.06224 A1 1.94612 -0.00011 0.00000 0.00037 0.00037 1.94649 A2 1.94800 0.00089 0.00000 -0.00046 -0.00046 1.94754 A3 1.92638 -0.00069 0.00000 -0.00015 -0.00015 1.92623 A4 1.87981 -0.00029 0.00000 0.00057 0.00057 1.88039 A5 1.88240 0.00030 0.00000 -0.00031 -0.00031 1.88209 A6 1.87834 -0.00010 0.00000 -0.00003 -0.00003 1.87831 A7 1.92834 -0.00228 0.00000 -0.00740 -0.00770 1.92064 A8 1.87335 0.00570 0.00000 0.03067 0.03073 1.90408 A9 1.91496 -0.00284 0.00000 -0.02521 -0.02525 1.88972 A10 1.98985 -0.00127 0.00000 0.00255 0.00247 1.99232 A11 1.88521 0.00125 0.00000 0.00024 0.00004 1.88524 A12 1.87074 -0.00069 0.00000 -0.00234 -0.00212 1.86862 A13 2.04474 0.00060 0.00000 0.00505 0.00489 2.04962 A14 1.89560 0.00121 0.00000 0.00276 0.00264 1.89824 A15 1.88518 -0.00136 0.00000 -0.00112 -0.00137 1.88382 A16 1.94001 -0.00385 0.00000 -0.02866 -0.02858 1.91143 A17 1.84522 0.00354 0.00000 0.02496 0.02495 1.87017 A18 1.84101 -0.00009 0.00000 -0.00230 -0.00209 1.83892 A19 1.92314 -0.00007 0.00000 -0.00143 -0.00143 1.92170 A20 1.95736 0.00085 0.00000 0.00168 0.00168 1.95904 A21 1.95197 -0.00075 0.00000 0.00033 0.00033 1.95230 A22 1.87231 -0.00027 0.00000 -0.00027 -0.00027 1.87204 A23 1.87587 0.00026 0.00000 -0.00063 -0.00063 1.87524 A24 1.87944 -0.00003 0.00000 0.00024 0.00024 1.87968 A25 1.92349 -0.00021 0.00000 -0.00119 -0.00119 1.92230 A26 1.94311 -0.00017 0.00000 0.00151 0.00151 1.94462 A27 1.96172 0.00069 0.00000 0.00021 0.00021 1.96194 A28 1.87365 0.00010 0.00000 -0.00110 -0.00110 1.87255 A29 1.87671 -0.00022 0.00000 0.00027 0.00027 1.87698 A30 1.88164 -0.00022 0.00000 0.00022 0.00022 1.88186 D1 -3.05659 0.00071 0.00000 0.00684 0.00677 -3.04983 D2 1.04728 -0.00008 0.00000 -0.01223 -0.01232 1.03496 D3 -0.97988 -0.00092 0.00000 -0.01321 -0.01304 -0.99292 D4 -0.95330 0.00087 0.00000 0.00751 0.00744 -0.94586 D5 -3.13262 0.00008 0.00000 -0.01156 -0.01165 3.13892 D6 1.12341 -0.00077 0.00000 -0.01253 -0.01237 1.11104 D7 1.13471 0.00087 0.00000 0.00708 0.00701 1.14172 D8 -1.04460 0.00008 0.00000 -0.01199 -0.01208 -1.05669 D9 -3.07176 -0.00077 0.00000 -0.01297 -0.01280 -3.08457 D10 -2.51328 -0.00677 0.00000 0.00000 0.00001 -2.51327 D11 1.55475 -0.00301 0.00000 0.03311 0.03315 1.58790 D12 -0.43377 -0.00281 0.00000 0.03497 0.03497 -0.39880 D13 -0.40192 -0.00195 0.00000 0.03620 0.03613 -0.36578 D14 -2.61707 0.00181 0.00000 0.06930 0.06927 -2.54780 D15 1.67759 0.00201 0.00000 0.07117 0.07109 1.74869 D16 1.67522 -0.00274 0.00000 0.03499 0.03503 1.71025 D17 -0.53994 0.00102 0.00000 0.06810 0.06817 -0.47177 D18 -2.52845 0.00122 0.00000 0.06997 0.06999 -2.45847 D19 -0.98531 0.00042 0.00000 -0.00026 -0.00022 -0.98553 D20 1.09176 0.00029 0.00000 -0.00145 -0.00141 1.09036 D21 -3.07833 0.00038 0.00000 0.00007 0.00011 -3.07822 D22 -3.12701 0.00000 0.00000 -0.01488 -0.01497 3.14120 D23 -1.04994 -0.00012 0.00000 -0.01606 -0.01615 -1.06609 D24 1.06316 -0.00004 0.00000 -0.01454 -0.01464 1.04852 D25 1.07084 -0.00032 0.00000 -0.01511 -0.01506 1.05578 D26 -3.13527 -0.00044 0.00000 -0.01630 -0.01624 3.13167 D27 -1.02218 -0.00036 0.00000 -0.01478 -0.01472 -1.03690 D28 -3.13299 0.00075 0.00000 0.00021 0.00024 -3.13275 D29 -1.04864 0.00091 0.00000 -0.00000 0.00003 -1.04861 D30 1.06487 0.00095 0.00000 0.00175 0.00178 1.06665 D31 -0.93970 -0.00055 0.00000 -0.01770 -0.01760 -0.95730 D32 1.14465 -0.00038 0.00000 -0.01792 -0.01782 1.12683 D33 -3.02503 -0.00035 0.00000 -0.01617 -0.01607 -3.04109 D34 1.04949 -0.00056 0.00000 -0.02047 -0.02060 1.02889 D35 3.13384 -0.00040 0.00000 -0.02068 -0.02082 3.11302 D36 -1.03584 -0.00036 0.00000 -0.01893 -0.01907 -1.05490 Item Value Threshold Converged? Maximum Force 0.002679 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.086770 0.001800 NO RMS Displacement 0.023714 0.001200 NO Predicted change in Energy=-3.349038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420295 -1.345719 0.031231 2 6 0 0.160718 -0.116986 0.743435 3 6 0 1.709127 -0.240052 0.841922 4 6 0 2.380817 0.300827 2.107332 5 1 0 3.463223 0.162039 2.046758 6 1 0 2.198137 1.369785 2.248385 7 1 0 2.034423 -0.216034 3.003786 8 1 0 -1.496064 -1.242386 -0.133667 9 1 0 0.051963 -1.507459 -0.941919 10 1 0 -0.258227 -2.245974 0.631756 11 1 0 2.156238 0.230428 -0.038824 12 1 0 1.968815 -1.302645 0.766949 13 6 0 -0.542886 0.058565 2.096834 14 1 0 -1.623456 0.138315 1.951743 15 1 0 -0.365293 -0.798618 2.753792 16 1 0 -0.214509 0.956412 2.623095 17 1 0 -0.071298 0.769882 0.142947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534470 0.000000 3 C 2.532620 1.556411 0.000000 4 C 3.855845 2.638868 1.531333 0.000000 5 H 4.627894 3.561326 2.165677 1.092947 0.000000 6 H 4.375606 2.937080 2.192908 1.093590 1.760610 7 H 4.017203 2.937647 2.186332 1.091221 1.760769 8 H 1.093228 2.186495 3.497099 4.736432 5.596534 9 H 1.093713 2.187615 2.744923 4.241626 4.832815 10 H 1.094237 2.172689 2.817512 3.953236 4.652950 11 H 3.021204 2.171341 1.094062 2.159023 2.462223 12 H 2.500197 2.162303 1.096432 2.130140 2.452849 13 C 2.500752 1.535437 2.595292 2.933742 4.007758 14 H 2.708934 2.169900 3.532843 4.010589 5.087622 15 H 2.777532 2.186972 2.875841 3.027839 4.010024 16 H 3.472739 2.196839 2.881749 2.726081 3.806429 17 H 2.147102 1.095880 2.162972 3.176742 4.060395 6 7 8 9 10 6 H 0.000000 7 H 1.764158 0.000000 8 H 5.113192 4.833358 0.000000 9 H 4.802357 4.600708 1.766330 0.000000 10 H 4.660572 3.873426 1.767853 1.765807 0.000000 11 H 2.555624 3.077603 3.939224 2.874683 3.523050 12 H 3.064168 2.487663 3.580521 2.576140 2.422367 13 C 3.042281 2.745995 2.752482 3.469913 2.745612 14 H 4.026051 3.822622 2.504296 3.726779 3.048123 15 H 3.395376 2.482044 3.132570 3.786137 2.570864 16 H 2.476316 2.564615 3.751911 4.341773 3.771289 17 H 3.153266 3.686529 2.481067 2.525551 3.060926 11 12 13 14 15 11 H 0.000000 12 H 1.742042 0.000000 13 C 3.446134 3.151211 0.000000 14 H 4.272813 4.047780 1.093181 0.000000 15 H 3.900738 3.106389 1.094483 1.761845 0.000000 16 H 3.637761 3.649044 1.091289 1.762138 1.766337 17 H 2.299123 2.974359 2.132145 2.465728 3.059924 16 17 16 H 0.000000 17 H 2.491272 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1747763 3.4415175 2.6059914 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3866794871 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.81D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000375 -0.006348 0.002589 Rot= 0.999999 0.000959 0.000328 0.000711 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.827758839 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461709 0.001964394 -0.003361891 2 6 -0.000409167 -0.000954416 0.003920658 3 6 -0.000426920 -0.005276712 0.001472128 4 6 0.000421851 0.003811224 -0.001821731 5 1 -0.000046581 0.000023306 -0.000024119 6 1 -0.000038829 0.000045755 0.000009575 7 1 -0.000038275 0.000029231 -0.000006804 8 1 -0.000016825 0.000050492 -0.000032280 9 1 0.000005467 -0.000015009 -0.000071275 10 1 0.000013044 0.000013835 -0.000002964 11 1 -0.000027204 0.000125667 0.000015589 12 1 -0.000001375 0.000090244 -0.000059713 13 6 -0.000016104 -0.000153543 0.000059758 14 1 0.000013471 0.000069576 -0.000002485 15 1 0.000040779 0.000091134 -0.000060503 16 1 0.000029566 0.000046422 0.000037136 17 1 0.000035391 0.000038399 -0.000071078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276712 RMS 0.001253584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003671436 RMS 0.000706634 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 55 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.31D-04 DEPred=-3.35D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.0735D+00 5.3670D-01 Trust test= 9.89D-01 RLast= 1.79D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00282 0.00355 0.01397 0.03793 Eigenvalues --- 0.04141 0.04303 0.04471 0.04612 0.04750 Eigenvalues --- 0.04981 0.05361 0.05411 0.05476 0.08090 Eigenvalues --- 0.10579 0.12074 0.12353 0.12660 0.12959 Eigenvalues --- 0.13877 0.15095 0.15466 0.15698 0.16418 Eigenvalues --- 0.18287 0.18783 0.22790 0.27981 0.28293 Eigenvalues --- 0.29200 0.30759 0.32942 0.33332 0.33971 Eigenvalues --- 0.33985 0.34355 0.34378 0.34625 0.34730 Eigenvalues --- 0.34876 0.35027 0.35301 0.355411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.62010448D-06 EMin= 2.61433970D-03 Quartic linear search produced a step of 0.02651. Iteration 1 RMS(Cart)= 0.00213677 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89973 -0.00018 0.00002 -0.00084 -0.00082 2.89891 R2 2.06590 0.00003 -0.00000 0.00011 0.00011 2.06601 R3 2.06682 0.00007 -0.00001 0.00021 0.00020 2.06702 R4 2.06781 -0.00001 0.00000 -0.00002 -0.00001 2.06779 R5 2.94119 -0.00009 0.00012 0.00001 0.00013 2.94132 R6 2.90156 0.00000 0.00000 -0.00003 -0.00002 2.90153 R7 2.07091 0.00006 -0.00002 0.00018 0.00017 2.07108 R8 2.89380 -0.00001 0.00001 0.00015 0.00015 2.89395 R9 2.06748 0.00003 -0.00001 0.00012 0.00011 2.06759 R10 2.07196 -0.00008 -0.00001 -0.00038 -0.00039 2.07157 R11 2.06537 -0.00005 0.00000 -0.00017 -0.00017 2.06520 R12 2.06659 0.00005 -0.00002 0.00015 0.00013 2.06672 R13 2.06211 -0.00001 0.00000 -0.00004 -0.00004 2.06207 R14 2.06581 -0.00001 0.00000 -0.00002 -0.00002 2.06579 R15 2.06827 -0.00010 -0.00000 -0.00032 -0.00032 2.06795 R16 2.06224 0.00006 -0.00000 0.00014 0.00014 2.06238 A1 1.94649 -0.00005 0.00001 -0.00031 -0.00030 1.94619 A2 1.94754 0.00003 -0.00001 0.00012 0.00010 1.94765 A3 1.92623 -0.00000 -0.00000 0.00025 0.00024 1.92647 A4 1.88039 -0.00001 0.00002 -0.00036 -0.00034 1.88005 A5 1.88209 0.00004 -0.00001 0.00027 0.00026 1.88235 A6 1.87831 -0.00000 -0.00000 0.00004 0.00004 1.87835 A7 1.92064 -0.00039 -0.00020 0.00079 0.00057 1.92121 A8 1.90408 0.00169 0.00081 -0.00007 0.00075 1.90484 A9 1.88972 -0.00126 -0.00067 0.00034 -0.00033 1.88939 A10 1.99232 -0.00017 0.00007 -0.00027 -0.00021 1.99211 A11 1.88524 -0.00001 0.00000 -0.00104 -0.00104 1.88420 A12 1.86862 0.00005 -0.00006 0.00025 0.00020 1.86882 A13 2.04962 -0.00029 0.00013 -0.00172 -0.00160 2.04802 A14 1.89824 0.00012 0.00007 -0.00085 -0.00079 1.89746 A15 1.88382 0.00008 -0.00004 0.00156 0.00152 1.88534 A16 1.91143 -0.00135 -0.00076 -0.00031 -0.00106 1.91036 A17 1.87017 0.00156 0.00066 0.00097 0.00163 1.87180 A18 1.83892 -0.00005 -0.00006 0.00067 0.00062 1.83953 A19 1.92170 -0.00001 -0.00004 0.00033 0.00030 1.92200 A20 1.95904 -0.00002 0.00004 -0.00075 -0.00071 1.95833 A21 1.95230 -0.00001 0.00001 0.00012 0.00013 1.95243 A22 1.87204 0.00002 -0.00001 0.00011 0.00011 1.87215 A23 1.87524 0.00003 -0.00002 0.00048 0.00046 1.87570 A24 1.87968 -0.00001 0.00001 -0.00026 -0.00025 1.87943 A25 1.92230 0.00002 -0.00003 0.00024 0.00021 1.92251 A26 1.94462 -0.00003 0.00004 -0.00021 -0.00017 1.94445 A27 1.96194 -0.00001 0.00001 -0.00024 -0.00023 1.96170 A28 1.87255 0.00005 -0.00003 0.00073 0.00070 1.87325 A29 1.87698 -0.00002 0.00001 -0.00032 -0.00031 1.87667 A30 1.88186 -0.00000 0.00001 -0.00017 -0.00017 1.88169 D1 -3.04983 0.00057 0.00018 0.00160 0.00178 -3.04805 D2 1.03496 -0.00012 -0.00033 0.00145 0.00112 1.03608 D3 -0.99292 -0.00040 -0.00035 0.00099 0.00065 -0.99227 D4 -0.94586 0.00055 0.00020 0.00101 0.00121 -0.94465 D5 3.13892 -0.00015 -0.00031 0.00086 0.00055 3.13947 D6 1.11104 -0.00043 -0.00033 0.00041 0.00008 1.11112 D7 1.14172 0.00056 0.00019 0.00130 0.00149 1.14320 D8 -1.05669 -0.00014 -0.00032 0.00115 0.00082 -1.05586 D9 -3.08457 -0.00041 -0.00034 0.00069 0.00036 -3.08421 D10 -2.51327 -0.00367 0.00000 0.00000 -0.00000 -2.51327 D11 1.58790 -0.00170 0.00088 0.00250 0.00338 1.59127 D12 -0.39880 -0.00175 0.00093 0.00134 0.00227 -0.39653 D13 -0.36578 -0.00188 0.00096 0.00032 0.00128 -0.36450 D14 -2.54780 0.00009 0.00184 0.00282 0.00466 -2.54314 D15 1.74869 0.00004 0.00188 0.00167 0.00355 1.75224 D16 1.71025 -0.00193 0.00093 -0.00024 0.00068 1.71093 D17 -0.47177 0.00004 0.00181 0.00225 0.00406 -0.46771 D18 -2.45847 -0.00001 0.00186 0.00110 0.00295 -2.45551 D19 -0.98553 0.00038 -0.00001 -0.00158 -0.00158 -0.98712 D20 1.09036 0.00043 -0.00004 -0.00064 -0.00068 1.08968 D21 -3.07822 0.00040 0.00000 -0.00119 -0.00118 -3.07940 D22 3.14120 -0.00028 -0.00040 -0.00236 -0.00276 3.13844 D23 -1.06609 -0.00023 -0.00043 -0.00142 -0.00185 -1.06794 D24 1.04852 -0.00026 -0.00039 -0.00197 -0.00236 1.04616 D25 1.05578 -0.00020 -0.00040 -0.00107 -0.00147 1.05431 D26 3.13167 -0.00015 -0.00043 -0.00013 -0.00056 3.13111 D27 -1.03690 -0.00018 -0.00039 -0.00068 -0.00107 -1.03797 D28 -3.13275 0.00081 0.00001 0.00288 0.00288 -3.12986 D29 -1.04861 0.00081 0.00000 0.00275 0.00275 -1.04586 D30 1.06665 0.00078 0.00005 0.00197 0.00202 1.06867 D31 -0.95730 -0.00044 -0.00047 0.00008 -0.00038 -0.95769 D32 1.12683 -0.00044 -0.00047 -0.00004 -0.00051 1.12632 D33 -3.04109 -0.00047 -0.00043 -0.00083 -0.00125 -3.04234 D34 1.02889 -0.00034 -0.00055 0.00122 0.00067 1.02956 D35 3.11302 -0.00034 -0.00055 0.00109 0.00054 3.11356 D36 -1.05490 -0.00037 -0.00051 0.00031 -0.00020 -1.05510 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009517 0.001800 NO RMS Displacement 0.002138 0.001200 NO Predicted change in Energy=-1.542806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420656 -1.346251 0.031550 2 6 0 0.161118 -0.118210 0.743398 3 6 0 1.709633 -0.241181 0.841442 4 6 0 2.379489 0.300339 2.107648 5 1 0 3.462280 0.165180 2.047349 6 1 0 2.193100 1.368660 2.249231 7 1 0 2.034057 -0.217993 3.003598 8 1 0 -1.496199 -1.241351 -0.134211 9 1 0 0.051829 -1.508884 -0.941461 10 1 0 -0.260107 -2.246569 0.632374 11 1 0 2.155836 0.232678 -0.038025 12 1 0 1.971106 -1.302956 0.764121 13 6 0 -0.541678 0.058951 2.096994 14 1 0 -1.622105 0.141395 1.952433 15 1 0 -0.365186 -0.798259 2.753926 16 1 0 -0.211062 0.956268 2.622909 17 1 0 -0.070025 0.768567 0.142280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534038 0.000000 3 C 2.532832 1.556481 0.000000 4 C 3.855160 2.637714 1.531414 0.000000 5 H 4.628721 3.560655 2.165897 1.092858 0.000000 6 H 4.372708 2.933814 2.192532 1.093662 1.760664 7 H 4.016422 2.937066 2.186482 1.091200 1.760981 8 H 1.093286 2.185943 3.497085 4.735367 5.596789 9 H 1.093819 2.187388 2.744837 4.241268 4.833906 10 H 1.094230 2.172480 2.818717 3.953561 4.655626 11 H 3.022609 2.170863 1.094122 2.158359 2.461735 12 H 2.501811 2.163355 1.096227 2.131290 2.454729 13 C 2.501060 1.535425 2.595167 2.931143 4.005675 14 H 2.710418 2.170034 3.532866 4.007757 5.085327 15 H 2.777536 2.186706 2.876248 3.026191 4.009608 16 H 3.472847 2.196721 2.880378 2.721524 3.801385 17 H 2.146545 1.095967 2.162314 3.175221 4.058391 6 7 8 9 10 6 H 0.000000 7 H 1.764038 0.000000 8 H 5.109196 4.832785 0.000000 9 H 4.800606 4.599903 1.766243 0.000000 10 H 4.658576 3.873114 1.768061 1.765910 0.000000 11 H 2.554092 3.077240 3.939464 2.876818 3.526029 12 H 3.064696 2.489249 3.582318 2.575857 2.426123 13 C 3.036038 2.744638 2.753211 3.470239 2.745873 14 H 4.018714 3.821208 2.506377 3.728283 3.049585 15 H 3.390440 2.481010 3.133186 3.786129 2.570919 16 H 2.467732 2.562103 3.752708 4.341752 3.771313 17 H 3.149776 3.686136 2.479958 2.525099 3.060616 11 12 13 14 15 11 H 0.000000 12 H 1.742336 0.000000 13 C 3.444571 3.153637 0.000000 14 H 4.271194 4.050852 1.093168 0.000000 15 H 3.900433 3.110032 1.094312 1.762154 0.000000 16 H 3.634056 3.649800 1.091362 1.761987 1.766150 17 H 2.296550 2.973904 2.132350 2.465553 3.059863 16 17 16 H 0.000000 17 H 2.491715 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1751363 3.4434967 2.6069781 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4057361419 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.80D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000199 -0.000893 -0.000046 Rot= 1.000000 0.000078 0.000011 0.000052 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.827760260 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364133 0.001839808 -0.003460851 2 6 -0.000294216 -0.000780528 0.003852942 3 6 -0.000448539 -0.004815523 0.001483430 4 6 0.000416571 0.003749697 -0.001848456 5 1 0.000003912 -0.000000695 -0.000004573 6 1 0.000008481 -0.000004797 -0.000001600 7 1 -0.000002398 0.000002819 0.000003379 8 1 0.000001163 -0.000000263 -0.000004305 9 1 -0.000002533 -0.000001096 -0.000006524 10 1 0.000003502 -0.000000827 -0.000005921 11 1 -0.000002975 0.000002657 0.000000771 12 1 -0.000010913 0.000000377 -0.000000390 13 6 -0.000025437 -0.000018393 -0.000005721 14 1 0.000003884 0.000006507 -0.000002494 15 1 0.000001992 0.000005953 0.000001575 16 1 -0.000005127 0.000001790 0.000004847 17 1 -0.000011500 0.000012515 -0.000006110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815523 RMS 0.001206838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003574798 RMS 0.000685729 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 55 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-06 DEPred=-1.54D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.0735D+00 3.6754D-02 Trust test= 9.21D-01 RLast= 1.23D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00261 0.00285 0.00353 0.01384 0.03820 Eigenvalues --- 0.04149 0.04338 0.04468 0.04612 0.04751 Eigenvalues --- 0.04949 0.05381 0.05408 0.05449 0.08090 Eigenvalues --- 0.10575 0.12070 0.12355 0.12660 0.12957 Eigenvalues --- 0.13906 0.15130 0.15476 0.15761 0.16431 Eigenvalues --- 0.18288 0.18986 0.23369 0.28109 0.28390 Eigenvalues --- 0.29202 0.31378 0.32923 0.33332 0.33971 Eigenvalues --- 0.34086 0.34278 0.34364 0.34644 0.34733 Eigenvalues --- 0.34839 0.35029 0.35287 0.356261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.08811826D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96104 0.03896 Iteration 1 RMS(Cart)= 0.00042647 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89891 0.00000 0.00003 -0.00001 0.00002 2.89893 R2 2.06601 -0.00000 -0.00000 0.00001 0.00000 2.06601 R3 2.06702 0.00001 -0.00001 0.00003 0.00002 2.06704 R4 2.06779 -0.00000 0.00000 -0.00001 -0.00001 2.06778 R5 2.94132 0.00002 -0.00001 0.00006 0.00006 2.94138 R6 2.90153 0.00001 0.00000 -0.00000 -0.00000 2.90153 R7 2.07108 0.00002 -0.00001 0.00005 0.00005 2.07112 R8 2.89395 -0.00002 -0.00001 -0.00009 -0.00009 2.89386 R9 2.06759 -0.00000 -0.00000 0.00001 0.00000 2.06760 R10 2.07157 -0.00000 0.00002 -0.00002 -0.00001 2.07156 R11 2.06520 0.00000 0.00001 -0.00000 0.00000 2.06521 R12 2.06672 -0.00001 -0.00001 -0.00001 -0.00001 2.06671 R13 2.06207 0.00000 0.00000 0.00002 0.00002 2.06209 R14 2.06579 -0.00000 0.00000 -0.00001 -0.00001 2.06578 R15 2.06795 -0.00000 0.00001 -0.00003 -0.00002 2.06793 R16 2.06238 0.00000 -0.00001 0.00002 0.00002 2.06239 A1 1.94619 0.00000 0.00001 0.00000 0.00001 1.94620 A2 1.94765 0.00000 -0.00000 -0.00001 -0.00001 1.94763 A3 1.92647 0.00001 -0.00001 0.00006 0.00005 1.92653 A4 1.88005 -0.00000 0.00001 -0.00009 -0.00008 1.87997 A5 1.88235 0.00000 -0.00001 0.00005 0.00004 1.88239 A6 1.87835 -0.00000 -0.00000 -0.00002 -0.00003 1.87832 A7 1.92121 -0.00047 -0.00002 -0.00009 -0.00012 1.92109 A8 1.90484 0.00158 -0.00003 -0.00002 -0.00005 1.90478 A9 1.88939 -0.00120 0.00001 -0.00006 -0.00005 1.88934 A10 1.99211 -0.00002 0.00001 0.00023 0.00023 1.99235 A11 1.88420 0.00000 0.00004 0.00001 0.00005 1.88425 A12 1.86882 0.00001 -0.00001 -0.00007 -0.00008 1.86874 A13 2.04802 0.00006 0.00006 0.00015 0.00021 2.04823 A14 1.89746 0.00004 0.00003 -0.00010 -0.00007 1.89739 A15 1.88534 -0.00006 -0.00006 -0.00009 -0.00015 1.88519 A16 1.91036 -0.00142 0.00004 -0.00007 -0.00003 1.91033 A17 1.87180 0.00141 -0.00006 0.00007 0.00000 1.87181 A18 1.83953 -0.00001 -0.00002 0.00004 0.00002 1.83955 A19 1.92200 -0.00001 -0.00001 -0.00004 -0.00005 1.92195 A20 1.95833 0.00001 0.00003 0.00002 0.00005 1.95838 A21 1.95243 0.00000 -0.00001 0.00004 0.00003 1.95247 A22 1.87215 -0.00000 -0.00000 -0.00002 -0.00002 1.87212 A23 1.87570 0.00000 -0.00002 0.00004 0.00002 1.87573 A24 1.87943 -0.00000 0.00001 -0.00004 -0.00003 1.87940 A25 1.92251 -0.00001 -0.00001 -0.00007 -0.00008 1.92243 A26 1.94445 0.00000 0.00001 0.00006 0.00007 1.94452 A27 1.96170 0.00001 0.00001 0.00002 0.00003 1.96174 A28 1.87325 0.00000 -0.00003 0.00010 0.00007 1.87332 A29 1.87667 -0.00000 0.00001 -0.00008 -0.00006 1.87661 A30 1.88169 -0.00001 0.00001 -0.00004 -0.00003 1.88166 D1 -3.04805 0.00058 -0.00007 -0.00011 -0.00018 -3.04822 D2 1.03608 -0.00019 -0.00004 -0.00032 -0.00036 1.03572 D3 -0.99227 -0.00039 -0.00003 -0.00018 -0.00021 -0.99248 D4 -0.94465 0.00058 -0.00005 -0.00023 -0.00027 -0.94493 D5 3.13947 -0.00019 -0.00002 -0.00043 -0.00045 3.13901 D6 1.11112 -0.00039 -0.00000 -0.00030 -0.00031 1.11082 D7 1.14320 0.00057 -0.00006 -0.00022 -0.00028 1.14292 D8 -1.05586 -0.00019 -0.00003 -0.00043 -0.00046 -1.05632 D9 -3.08421 -0.00039 -0.00001 -0.00030 -0.00031 -3.08452 D10 -2.51327 -0.00357 0.00000 0.00000 -0.00000 -2.51327 D11 1.59127 -0.00173 -0.00013 0.00007 -0.00006 1.59121 D12 -0.39653 -0.00171 -0.00009 0.00012 0.00003 -0.39650 D13 -0.36450 -0.00187 -0.00005 0.00006 0.00001 -0.36449 D14 -2.54314 -0.00002 -0.00018 0.00013 -0.00005 -2.54319 D15 1.75224 -0.00000 -0.00014 0.00018 0.00004 1.75228 D16 1.71093 -0.00187 -0.00003 0.00012 0.00009 1.71102 D17 -0.46771 -0.00002 -0.00016 0.00019 0.00003 -0.46768 D18 -2.45551 -0.00001 -0.00012 0.00024 0.00012 -2.45539 D19 -0.98712 0.00039 0.00006 -0.00030 -0.00024 -0.98735 D20 1.08968 0.00039 0.00003 -0.00018 -0.00016 1.08952 D21 -3.07940 0.00040 0.00005 -0.00017 -0.00013 -3.07952 D22 3.13844 -0.00020 0.00011 -0.00032 -0.00021 3.13823 D23 -1.06794 -0.00020 0.00007 -0.00021 -0.00013 -1.06808 D24 1.04616 -0.00020 0.00009 -0.00019 -0.00010 1.04606 D25 1.05431 -0.00020 0.00006 -0.00042 -0.00037 1.05395 D26 3.13111 -0.00019 0.00002 -0.00031 -0.00029 3.13082 D27 -1.03797 -0.00019 0.00004 -0.00030 -0.00025 -1.03822 D28 -3.12986 0.00074 -0.00011 -0.00077 -0.00088 -3.13074 D29 -1.04586 0.00073 -0.00011 -0.00081 -0.00091 -1.04677 D30 1.06867 0.00074 -0.00008 -0.00082 -0.00089 1.06777 D31 -0.95769 -0.00038 0.00001 -0.00085 -0.00083 -0.95852 D32 1.12632 -0.00039 0.00002 -0.00089 -0.00087 1.12545 D33 -3.04234 -0.00039 0.00005 -0.00090 -0.00085 -3.04319 D34 1.02956 -0.00036 -0.00003 -0.00080 -0.00083 1.02873 D35 3.11356 -0.00036 -0.00002 -0.00084 -0.00086 3.11270 D36 -1.05510 -0.00036 0.00001 -0.00085 -0.00084 -1.05594 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002102 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-6.457676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420506 -1.346285 0.031627 2 6 0 0.161055 -0.118173 0.743550 3 6 0 1.709614 -0.241043 0.841514 4 6 0 2.379756 0.300342 2.107566 5 1 0 3.462446 0.164331 2.047336 6 1 0 2.194213 1.368844 2.248837 7 1 0 2.033875 -0.217436 3.003674 8 1 0 -1.496100 -1.241655 -0.133982 9 1 0 0.051832 -1.508614 -0.941517 10 1 0 -0.259583 -2.246677 0.632229 11 1 0 2.155675 0.232865 -0.038003 12 1 0 1.971001 -1.302825 0.764068 13 6 0 -0.542006 0.058882 2.097022 14 1 0 -1.622379 0.141441 1.952165 15 1 0 -0.365709 -0.798356 2.753956 16 1 0 -0.211512 0.956159 2.623102 17 1 0 -0.070240 0.768581 0.142411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534050 0.000000 3 C 2.532764 1.556512 0.000000 4 C 3.855175 2.637864 1.531364 0.000000 5 H 4.628430 3.560737 2.165815 1.092860 0.000000 6 H 4.373180 2.934423 2.192517 1.093654 1.760644 7 H 4.016386 2.936915 2.186468 1.091210 1.761007 8 H 1.093287 2.185964 3.497059 4.735457 5.596618 9 H 1.093829 2.187397 2.744846 4.241280 4.833661 10 H 1.094224 2.172524 2.818530 3.953484 4.654997 11 H 3.022461 2.170843 1.094125 2.158294 2.461908 12 H 2.501533 2.163268 1.096222 2.131246 2.454329 13 C 2.501023 1.535425 2.595390 2.931742 4.006148 14 H 2.710405 2.169974 3.532990 4.008302 5.085768 15 H 2.777464 2.186747 2.876630 3.026969 4.010094 16 H 3.472848 2.196750 2.880638 2.722232 3.802166 17 H 2.146536 1.095992 2.162399 3.175463 4.058785 6 7 8 9 10 6 H 0.000000 7 H 1.764021 0.000000 8 H 5.109887 4.832664 0.000000 9 H 4.800825 4.600018 1.766203 0.000000 10 H 4.659026 3.873180 1.768085 1.765897 0.000000 11 H 2.553737 3.077240 3.939401 2.876672 3.525736 12 H 3.064666 2.489550 3.582043 2.575768 2.425643 13 C 3.037423 2.744728 2.753012 3.470217 2.746085 14 H 4.020063 3.821342 2.506175 3.728144 3.050009 15 H 3.391917 2.481498 3.132808 3.786202 2.571113 16 H 2.469392 2.562015 3.752608 4.341770 3.771478 17 H 3.150412 3.685968 2.480024 2.524959 3.060646 11 12 13 14 15 11 H 0.000000 12 H 1.742345 0.000000 13 C 3.444718 3.153762 0.000000 14 H 4.271161 4.050909 1.093163 0.000000 15 H 3.900748 3.110363 1.094304 1.762188 0.000000 16 H 3.634310 3.649984 1.091372 1.761950 1.766132 17 H 2.296571 2.973861 2.132309 2.465289 3.059863 16 17 16 H 0.000000 17 H 2.491781 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1745075 3.4432470 2.6067632 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4018566805 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.81D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000028 0.000004 0.000069 Rot= 1.000000 -0.000003 -0.000004 -0.000011 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.827760321 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362437 0.001844927 -0.003480933 2 6 -0.000302112 -0.000773446 0.003835194 3 6 -0.000473206 -0.004823469 0.001463644 4 6 0.000408182 0.003752208 -0.001823168 5 1 0.000002809 0.000001041 -0.000001342 6 1 -0.000000141 0.000001638 -0.000001098 7 1 0.000002249 0.000000351 -0.000001011 8 1 0.000000464 -0.000000709 0.000000888 9 1 -0.000000189 -0.000001034 -0.000000448 10 1 0.000000733 -0.000000294 0.000000297 11 1 -0.000001741 -0.000001831 0.000000110 12 1 -0.000002682 0.000000053 0.000000754 13 6 -0.000000652 -0.000001560 0.000001065 14 1 0.000000977 -0.000000377 0.000001335 15 1 0.000001513 -0.000000540 0.000002210 16 1 0.000002076 0.000001400 0.000001602 17 1 -0.000000716 0.000001643 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.004823469 RMS 0.001206615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003572982 RMS 0.000685299 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 55 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.16D-08 DEPred=-6.46D-08 R= 9.53D-01 Trust test= 9.53D-01 RLast= 2.89D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00261 0.00305 0.00353 0.01402 0.03822 Eigenvalues --- 0.04131 0.04347 0.04459 0.04609 0.04747 Eigenvalues --- 0.04924 0.05366 0.05397 0.05427 0.08033 Eigenvalues --- 0.10561 0.12062 0.12353 0.12656 0.12924 Eigenvalues --- 0.13845 0.15159 0.15482 0.15745 0.16423 Eigenvalues --- 0.18287 0.19037 0.23540 0.28134 0.28759 Eigenvalues --- 0.29196 0.31681 0.32898 0.33333 0.33968 Eigenvalues --- 0.34027 0.34229 0.34369 0.34599 0.34774 Eigenvalues --- 0.34826 0.35044 0.35322 0.357571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.90226091D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86522 0.12469 0.01010 Iteration 1 RMS(Cart)= 0.00004276 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89893 0.00000 0.00001 -0.00000 0.00000 2.89894 R2 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R3 2.06704 0.00000 -0.00000 0.00001 0.00000 2.06704 R4 2.06778 -0.00000 0.00000 -0.00000 -0.00000 2.06778 R5 2.94138 -0.00000 -0.00001 0.00000 -0.00001 2.94138 R6 2.90153 0.00000 0.00000 0.00001 0.00001 2.90154 R7 2.07112 0.00000 -0.00001 0.00001 0.00000 2.07113 R8 2.89386 0.00000 0.00001 -0.00001 0.00000 2.89386 R9 2.06760 -0.00000 -0.00000 -0.00001 -0.00001 2.06759 R10 2.07156 -0.00000 0.00001 -0.00000 0.00000 2.07156 R11 2.06521 0.00000 0.00000 0.00001 0.00001 2.06521 R12 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R13 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R14 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R15 2.06793 0.00000 0.00001 -0.00000 0.00000 2.06794 R16 2.06239 0.00000 -0.00000 0.00001 0.00000 2.06240 A1 1.94620 0.00000 0.00000 0.00001 0.00001 1.94621 A2 1.94763 -0.00000 0.00000 -0.00000 -0.00000 1.94763 A3 1.92653 -0.00000 -0.00001 0.00000 -0.00001 1.92652 A4 1.87997 -0.00000 0.00001 -0.00001 0.00000 1.87997 A5 1.88239 0.00000 -0.00001 0.00001 0.00001 1.88240 A6 1.87832 -0.00000 0.00000 -0.00001 -0.00001 1.87831 A7 1.92109 -0.00044 0.00001 -0.00001 0.00000 1.92110 A8 1.90478 0.00160 -0.00000 -0.00000 -0.00001 1.90478 A9 1.88934 -0.00121 0.00001 0.00001 0.00002 1.88936 A10 1.99235 -0.00006 -0.00003 0.00001 -0.00002 1.99233 A11 1.88425 0.00001 0.00000 0.00000 0.00001 1.88426 A12 1.86874 0.00002 0.00001 -0.00001 0.00000 1.86875 A13 2.04823 0.00000 -0.00001 -0.00001 -0.00002 2.04821 A14 1.89739 0.00006 0.00002 0.00000 0.00002 1.89741 A15 1.88519 -0.00003 0.00000 -0.00003 -0.00002 1.88516 A16 1.91033 -0.00140 0.00002 0.00001 0.00002 1.91036 A17 1.87181 0.00142 -0.00002 0.00001 -0.00001 1.87180 A18 1.83955 -0.00002 -0.00001 0.00002 0.00001 1.83956 A19 1.92195 0.00000 0.00000 0.00000 0.00001 1.92195 A20 1.95838 -0.00000 0.00000 -0.00000 -0.00000 1.95838 A21 1.95247 0.00000 -0.00001 0.00001 0.00000 1.95247 A22 1.87212 -0.00000 0.00000 -0.00001 -0.00001 1.87212 A23 1.87573 -0.00000 -0.00001 0.00000 -0.00001 1.87572 A24 1.87940 0.00000 0.00001 -0.00000 0.00000 1.87941 A25 1.92243 -0.00000 0.00001 -0.00001 0.00000 1.92244 A26 1.94452 0.00000 -0.00001 0.00001 0.00000 1.94452 A27 1.96174 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A28 1.87332 -0.00000 -0.00002 0.00002 0.00000 1.87332 A29 1.87661 0.00000 0.00001 -0.00001 0.00000 1.87661 A30 1.88166 -0.00000 0.00001 -0.00001 -0.00001 1.88166 D1 -3.04822 0.00056 0.00001 0.00001 0.00002 -3.04820 D2 1.03572 -0.00017 0.00004 0.00001 0.00005 1.03577 D3 -0.99248 -0.00039 0.00002 0.00002 0.00004 -0.99244 D4 -0.94493 0.00056 0.00002 0.00000 0.00002 -0.94490 D5 3.13901 -0.00017 0.00006 -0.00000 0.00005 3.13907 D6 1.11082 -0.00039 0.00004 0.00000 0.00005 1.11086 D7 1.14292 0.00056 0.00002 -0.00001 0.00001 1.14293 D8 -1.05632 -0.00017 0.00005 -0.00002 0.00004 -1.05628 D9 -3.08452 -0.00039 0.00004 -0.00001 0.00003 -3.08449 D10 -2.51327 -0.00357 0.00000 0.00000 -0.00000 -2.51328 D11 1.59121 -0.00172 -0.00003 -0.00001 -0.00003 1.59118 D12 -0.39650 -0.00172 -0.00003 -0.00002 -0.00004 -0.39655 D13 -0.36449 -0.00186 -0.00001 -0.00001 -0.00002 -0.36452 D14 -2.54319 -0.00001 -0.00004 -0.00002 -0.00006 -2.54325 D15 1.75228 -0.00000 -0.00004 -0.00002 -0.00007 1.75221 D16 1.71102 -0.00187 -0.00002 -0.00001 -0.00003 1.71099 D17 -0.46768 -0.00002 -0.00005 -0.00002 -0.00006 -0.46774 D18 -2.45539 -0.00001 -0.00005 -0.00003 -0.00007 -2.45546 D19 -0.98735 0.00040 0.00005 -0.00005 0.00000 -0.98735 D20 1.08952 0.00040 0.00003 -0.00002 0.00001 1.08953 D21 -3.07952 0.00040 0.00003 -0.00003 -0.00000 -3.07952 D22 3.13823 -0.00021 0.00006 -0.00004 0.00002 3.13825 D23 -1.06808 -0.00021 0.00004 -0.00001 0.00002 -1.06805 D24 1.04606 -0.00021 0.00004 -0.00002 0.00002 1.04608 D25 1.05395 -0.00019 0.00006 -0.00004 0.00002 1.05397 D26 3.13082 -0.00019 0.00004 -0.00002 0.00003 3.13085 D27 -1.03822 -0.00019 0.00005 -0.00003 0.00002 -1.03820 D28 -3.13074 0.00074 0.00009 0.00000 0.00009 -3.13065 D29 -1.04677 0.00074 0.00010 -0.00001 0.00009 -1.04668 D30 1.06777 0.00074 0.00010 -0.00001 0.00009 1.06786 D31 -0.95852 -0.00039 0.00012 0.00001 0.00012 -0.95840 D32 1.12545 -0.00039 0.00012 -0.00000 0.00012 1.12557 D33 -3.04319 -0.00039 0.00013 -0.00000 0.00012 -3.04307 D34 1.02873 -0.00035 0.00010 0.00004 0.00014 1.02887 D35 3.11270 -0.00035 0.00011 0.00003 0.00014 3.11284 D36 -1.05594 -0.00035 0.00012 0.00003 0.00014 -1.05580 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.764708D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5565 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5354 -DE/DX = 0.0 ! ! R7 R(2,17) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5314 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0943 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5091 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5912 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.3819 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7143 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8532 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.62 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0706 -DE/DX = -0.0004 ! ! A8 A(1,2,13) 109.1361 -DE/DX = 0.0016 ! ! A9 A(1,2,17) 108.2511 -DE/DX = -0.0012 ! ! A10 A(3,2,13) 114.1532 -DE/DX = -0.0001 ! ! A11 A(3,2,17) 107.9598 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.0712 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.355 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7125 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.0133 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4539 -DE/DX = -0.0014 ! ! A17 A(4,3,12) 107.2467 -DE/DX = 0.0014 ! ! A18 A(11,3,12) 105.3985 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1194 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2069 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8681 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2647 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4712 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6819 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.1474 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.4126 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.3992 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3334 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5216 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.8114 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.6503 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) 59.3423 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -56.8648 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -54.1404 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) 179.8522 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 63.6451 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 65.4847 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -60.5227 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -176.7297 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -144.0 -DE/DX = -0.0036 ! ! D11 D(1,2,3,11) 91.1697 -DE/DX = -0.0017 ! ! D12 D(1,2,3,12) -22.7179 -DE/DX = -0.0017 ! ! D13 D(13,2,3,4) -20.8839 -DE/DX = -0.0019 ! ! D14 D(13,2,3,11) -145.7142 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 100.3982 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 98.0344 -DE/DX = -0.0019 ! ! D17 D(17,2,3,11) -26.7959 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -140.6835 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.5712 -DE/DX = 0.0004 ! ! D20 D(1,2,13,15) 62.4251 -DE/DX = 0.0004 ! ! D21 D(1,2,13,16) -176.4436 -DE/DX = 0.0004 ! ! D22 D(3,2,13,14) 179.8074 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -61.1963 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 59.935 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 60.3867 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) 179.383 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -59.4857 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -179.3783 -DE/DX = 0.0007 ! ! D29 D(2,3,4,6) -59.9756 -DE/DX = 0.0007 ! ! D30 D(2,3,4,7) 61.1788 -DE/DX = 0.0007 ! ! D31 D(11,3,4,5) -54.9192 -DE/DX = -0.0004 ! ! D32 D(11,3,4,6) 64.4834 -DE/DX = -0.0004 ! ! D33 D(11,3,4,7) -174.3621 -DE/DX = -0.0004 ! ! D34 D(12,3,4,5) 58.9418 -DE/DX = -0.0004 ! ! D35 D(12,3,4,6) 178.3444 -DE/DX = -0.0004 ! ! D36 D(12,3,4,7) -60.5011 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00905549 RMS(Int)= 0.00630344 Iteration 2 RMS(Cart)= 0.00006213 RMS(Int)= 0.00630333 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630333 Iteration 1 RMS(Cart)= 0.00605272 RMS(Int)= 0.00421372 Iteration 2 RMS(Cart)= 0.00404589 RMS(Int)= 0.00465727 Iteration 3 RMS(Cart)= 0.00270445 RMS(Int)= 0.00535809 Iteration 4 RMS(Cart)= 0.00180778 RMS(Int)= 0.00594660 Iteration 5 RMS(Cart)= 0.00120842 RMS(Int)= 0.00637853 Iteration 6 RMS(Cart)= 0.00080778 RMS(Int)= 0.00668100 Iteration 7 RMS(Cart)= 0.00053997 RMS(Int)= 0.00688849 Iteration 8 RMS(Cart)= 0.00036095 RMS(Int)= 0.00702933 Iteration 9 RMS(Cart)= 0.00024129 RMS(Int)= 0.00712438 Iteration 10 RMS(Cart)= 0.00016129 RMS(Int)= 0.00718831 Iteration 11 RMS(Cart)= 0.00010782 RMS(Int)= 0.00723120 Iteration 12 RMS(Cart)= 0.00007207 RMS(Int)= 0.00725995 Iteration 13 RMS(Cart)= 0.00004818 RMS(Int)= 0.00727920 Iteration 14 RMS(Cart)= 0.00003221 RMS(Int)= 0.00729209 Iteration 15 RMS(Cart)= 0.00002153 RMS(Int)= 0.00730070 Iteration 16 RMS(Cart)= 0.00001439 RMS(Int)= 0.00730647 Iteration 17 RMS(Cart)= 0.00000962 RMS(Int)= 0.00731032 Iteration 18 RMS(Cart)= 0.00000643 RMS(Int)= 0.00731290 Iteration 19 RMS(Cart)= 0.00000430 RMS(Int)= 0.00731462 Iteration 20 RMS(Cart)= 0.00000287 RMS(Int)= 0.00731577 Iteration 21 RMS(Cart)= 0.00000192 RMS(Int)= 0.00731654 Iteration 22 RMS(Cart)= 0.00000128 RMS(Int)= 0.00731706 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00731740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421307 -1.350679 0.053544 2 6 0 0.166534 -0.103224 0.725699 3 6 0 1.715922 -0.214419 0.824522 4 6 0 2.375667 0.283792 2.113639 5 1 0 3.458633 0.147764 2.058551 6 1 0 2.190632 1.347478 2.288337 7 1 0 2.020977 -0.262530 2.989185 8 1 0 -1.499545 -1.253441 -0.098906 9 1 0 0.037351 -1.536163 -0.922037 10 1 0 -0.248690 -2.235153 0.674274 11 1 0 2.157810 0.266096 -0.053514 12 1 0 1.986144 -1.273773 0.744148 13 6 0 -0.540346 0.064106 2.078428 14 1 0 -1.621398 0.134532 1.932192 15 1 0 -0.355182 -0.791897 2.734542 16 1 0 -0.220809 0.964435 2.606077 17 1 0 -0.070963 0.783459 0.126873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534110 0.000000 3 C 2.540323 1.556513 0.000000 4 C 3.839083 2.637504 1.531438 0.000000 5 H 4.617285 3.560534 2.165883 1.092865 0.000000 6 H 4.369963 2.939957 2.192630 1.093703 1.760665 7 H 3.970745 2.930479 2.186582 1.091262 1.761044 8 H 1.093295 2.186045 3.503072 4.719716 5.585833 9 H 1.093860 2.187473 2.759543 4.242086 4.839906 10 H 1.094256 2.172596 2.822346 3.912046 4.619390 11 H 3.045861 2.169965 1.094123 2.178148 2.483337 12 H 2.505727 2.163679 1.096226 2.110271 2.432416 13 C 2.473043 1.535433 2.596267 2.924489 3.999904 14 H 2.678691 2.169989 3.533610 4.003964 5.081619 15 H 2.739409 2.186757 2.875957 3.000027 3.985613 16 H 3.451866 2.196759 2.883498 2.729003 3.808547 17 H 2.163947 1.095995 2.162275 3.191067 4.073516 6 7 8 9 10 6 H 0.000000 7 H 1.764113 0.000000 8 H 5.106968 4.786679 0.000000 9 H 4.822708 4.566681 1.766219 0.000000 10 H 4.625012 3.794924 1.768107 1.765960 0.000000 11 H 2.579676 3.091308 3.960720 2.915273 3.546429 12 H 3.049147 2.462523 3.586249 2.577366 2.433848 13 C 3.024789 2.737982 2.719702 3.449259 2.709853 14 H 4.016173 3.813370 2.463062 3.699904 3.013651 15 H 3.355174 2.447694 3.090472 3.752144 2.517744 16 H 2.462261 2.584148 3.724389 4.332116 3.737647 17 H 3.178814 3.696368 2.498157 2.548057 3.072988 11 12 13 14 15 11 H 0.000000 12 H 1.742679 0.000000 13 C 3.444709 3.154897 0.000000 14 H 4.271152 4.050818 1.093169 0.000000 15 H 3.899709 3.110575 1.094309 1.762197 0.000000 16 H 3.635784 3.653354 1.091380 1.761962 1.766142 17 H 2.295132 2.974041 2.132219 2.466603 3.059814 16 17 16 H 0.000000 17 H 2.490313 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2027469 3.4449585 2.6259081 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5885038119 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003566 0.004551 -0.006926 Rot= 1.000000 0.000493 0.000274 0.000385 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.826697669 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001802819 0.002574437 -0.007283075 2 6 -0.002138964 -0.002767350 0.007505583 3 6 -0.001055818 -0.008927899 0.002719084 4 6 0.000904170 0.006830763 -0.002809280 5 1 0.000003033 0.000014921 -0.000037295 6 1 0.000253710 0.000082226 0.000413805 7 1 -0.000152132 -0.000092883 -0.000467455 8 1 0.000128148 0.000070543 -0.000031958 9 1 -0.000184371 -0.000478307 -0.000281064 10 1 0.000192791 0.000434392 0.000067150 11 1 0.001069115 0.001047677 0.001619573 12 1 -0.000864565 -0.000415707 -0.002160402 13 6 0.000832857 0.002674747 0.001536083 14 1 0.000138945 0.000070664 -0.000052282 15 1 -0.000013542 0.000140548 -0.000168490 16 1 -0.000190659 0.000122655 0.000467970 17 1 -0.000725538 -0.001381425 -0.001037946 ------------------------------------------------------------------- Cartesian Forces: Max 0.008927899 RMS 0.002428096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006525475 RMS 0.001441850 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 56 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00305 0.00353 0.01400 0.03813 Eigenvalues --- 0.04145 0.04336 0.04443 0.04609 0.04744 Eigenvalues --- 0.04925 0.05369 0.05394 0.05428 0.08034 Eigenvalues --- 0.10587 0.12061 0.12355 0.12654 0.12934 Eigenvalues --- 0.13826 0.15155 0.15484 0.15746 0.16424 Eigenvalues --- 0.18302 0.19014 0.23530 0.28136 0.28759 Eigenvalues --- 0.29199 0.31677 0.32900 0.33332 0.33969 Eigenvalues --- 0.34021 0.34228 0.34369 0.34601 0.34775 Eigenvalues --- 0.34824 0.35043 0.35324 0.357501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.63604699D-04 EMin= 2.61458644D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02419063 RMS(Int)= 0.00037659 Iteration 2 RMS(Cart)= 0.00040201 RMS(Int)= 0.00008723 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008723 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89905 0.00044 0.00000 -0.00003 -0.00003 2.89902 R2 2.06603 -0.00012 0.00000 0.00003 0.00003 2.06606 R3 2.06710 0.00026 0.00000 -0.00007 -0.00007 2.06703 R4 2.06784 -0.00028 0.00000 0.00008 0.00008 2.06792 R5 2.94138 0.00022 0.00000 0.00464 0.00464 2.94602 R6 2.90155 0.00154 0.00000 0.00040 0.00040 2.90195 R7 2.07113 -0.00039 0.00000 -0.00036 -0.00036 2.07077 R8 2.89400 0.00022 0.00000 0.00022 0.00022 2.89422 R9 2.06759 -0.00041 0.00000 -0.00038 -0.00038 2.06722 R10 2.07157 0.00035 0.00000 -0.00057 -0.00057 2.07100 R11 2.06522 0.00000 0.00000 0.00009 0.00009 2.06531 R12 2.06680 0.00010 0.00000 -0.00045 -0.00045 2.06635 R13 2.06219 -0.00028 0.00000 0.00000 0.00000 2.06219 R14 2.06579 -0.00013 0.00000 -0.00005 -0.00005 2.06574 R15 2.06794 -0.00021 0.00000 -0.00042 -0.00042 2.06752 R16 2.06241 0.00027 0.00000 0.00017 0.00017 2.06258 A1 1.94623 -0.00011 0.00000 0.00023 0.00023 1.94646 A2 1.94763 0.00088 0.00000 -0.00022 -0.00022 1.94741 A3 1.92652 -0.00068 0.00000 0.00009 0.00009 1.92661 A4 1.87994 -0.00029 0.00000 0.00005 0.00005 1.88000 A5 1.88238 0.00029 0.00000 0.00006 0.00006 1.88244 A6 1.87834 -0.00010 0.00000 -0.00022 -0.00022 1.87812 A7 1.92960 -0.00226 0.00000 -0.00707 -0.00737 1.92223 A8 1.87362 0.00562 0.00000 0.03100 0.03106 1.90468 A9 1.91286 -0.00276 0.00000 -0.02484 -0.02488 1.88798 A10 1.99338 -0.00130 0.00000 0.00194 0.00185 1.99523 A11 1.88408 0.00125 0.00000 -0.00042 -0.00061 1.88347 A12 1.86861 -0.00068 0.00000 -0.00219 -0.00196 1.86665 A13 2.04770 0.00055 0.00000 0.00315 0.00298 2.05068 A14 1.89621 0.00121 0.00000 0.00250 0.00234 1.89855 A15 1.88573 -0.00136 0.00000 -0.00053 -0.00076 1.88497 A16 1.93763 -0.00373 0.00000 -0.02892 -0.02886 1.90876 A17 1.84409 0.00347 0.00000 0.02618 0.02618 1.87027 A18 1.84005 -0.00009 0.00000 -0.00133 -0.00111 1.83894 A19 1.92194 -0.00006 0.00000 -0.00100 -0.00100 1.92094 A20 1.95840 0.00084 0.00000 0.00104 0.00104 1.95944 A21 1.95248 -0.00074 0.00000 0.00043 0.00043 1.95291 A22 1.87209 -0.00026 0.00000 -0.00026 -0.00026 1.87183 A23 1.87571 0.00026 0.00000 -0.00019 -0.00019 1.87552 A24 1.87942 -0.00003 0.00000 -0.00008 -0.00008 1.87934 A25 1.92244 -0.00020 0.00000 -0.00100 -0.00100 1.92144 A26 1.94451 -0.00018 0.00000 0.00141 0.00141 1.94593 A27 1.96173 0.00068 0.00000 -0.00006 -0.00006 1.96167 A28 1.87332 0.00010 0.00000 -0.00013 -0.00013 1.87319 A29 1.87661 -0.00022 0.00000 -0.00016 -0.00016 1.87645 A30 1.88166 -0.00021 0.00000 -0.00010 -0.00010 1.88156 D1 -3.05939 0.00067 0.00000 0.00859 0.00853 -3.05086 D2 1.03909 -0.00007 0.00000 -0.01031 -0.01040 1.02869 D3 -0.98460 -0.00091 0.00000 -0.01178 -0.01162 -0.99622 D4 -0.95611 0.00083 0.00000 0.00867 0.00860 -0.94751 D5 -3.14081 0.00010 0.00000 -0.01024 -0.01033 3.13204 D6 1.11868 -0.00074 0.00000 -0.01170 -0.01154 1.10714 D7 1.13176 0.00083 0.00000 0.00830 0.00824 1.14000 D8 -1.05295 0.00010 0.00000 -0.01060 -0.01069 -1.06364 D9 -3.07664 -0.00074 0.00000 -0.01207 -0.01191 -3.08854 D10 -2.44347 -0.00653 0.00000 0.00000 0.00001 -2.44346 D11 1.62493 -0.00288 0.00000 0.03529 0.03534 1.66027 D12 -0.36305 -0.00269 0.00000 0.03586 0.03586 -0.32720 D13 -0.32832 -0.00180 0.00000 0.03656 0.03650 -0.29182 D14 -2.54311 0.00184 0.00000 0.07186 0.07183 -2.47128 D15 1.75209 0.00203 0.00000 0.07242 0.07235 1.82444 D16 1.74755 -0.00260 0.00000 0.03472 0.03474 1.78230 D17 -0.46724 0.00104 0.00000 0.07001 0.07008 -0.39716 D18 -2.45522 0.00123 0.00000 0.07058 0.07059 -2.38462 D19 -0.99506 0.00039 0.00000 -0.00076 -0.00072 -0.99579 D20 1.08181 0.00028 0.00000 -0.00067 -0.00063 1.08118 D21 -3.08724 0.00036 0.00000 0.00017 0.00021 -3.08703 D22 -3.14090 -0.00000 0.00000 -0.01587 -0.01596 3.12632 D23 -1.06402 -0.00012 0.00000 -0.01578 -0.01587 -1.07989 D24 1.05011 -0.00004 0.00000 -0.01494 -0.01503 1.03508 D25 1.05767 -0.00030 0.00000 -0.01501 -0.01496 1.04271 D26 3.13455 -0.00042 0.00000 -0.01492 -0.01487 3.11968 D27 -1.03450 -0.00034 0.00000 -0.01408 -0.01403 -1.04853 D28 3.13805 0.00071 0.00000 0.00508 0.00510 -3.14004 D29 -1.06120 0.00088 0.00000 0.00476 0.00478 -1.05642 D30 1.05339 0.00091 0.00000 0.00571 0.00572 1.05911 D31 -0.95067 -0.00053 0.00000 -0.01513 -0.01501 -0.96568 D32 1.13327 -0.00036 0.00000 -0.01545 -0.01533 1.11794 D33 -3.03533 -0.00033 0.00000 -0.01450 -0.01438 -3.04971 D34 1.03564 -0.00053 0.00000 -0.01623 -0.01636 1.01928 D35 3.11957 -0.00036 0.00000 -0.01654 -0.01668 3.10289 D36 -1.04903 -0.00033 0.00000 -0.01560 -0.01573 -1.06476 Item Value Threshold Converged? Maximum Force 0.002717 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.088194 0.001800 NO RMS Displacement 0.024164 0.001200 NO Predicted change in Energy=-3.426474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414444 -1.363249 0.050839 2 6 0 0.157686 -0.114841 0.734648 3 6 0 1.710546 -0.217452 0.826720 4 6 0 2.376172 0.270685 2.116809 5 1 0 3.459814 0.145168 2.050274 6 1 0 2.183575 1.330075 2.307237 7 1 0 2.034512 -0.290133 2.988363 8 1 0 -1.492538 -1.275033 -0.108105 9 1 0 0.052329 -1.538196 -0.922797 10 1 0 -0.237572 -2.250193 0.666900 11 1 0 2.149316 0.305434 -0.028114 12 1 0 1.988689 -1.269585 0.697478 13 6 0 -0.544100 0.085080 2.085847 14 1 0 -1.624623 0.163260 1.939835 15 1 0 -0.366465 -0.759221 2.758617 16 1 0 -0.214980 0.992621 2.595115 17 1 0 -0.086485 0.755962 0.115888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534096 0.000000 3 C 2.535829 1.558968 0.000000 4 C 3.837384 2.642098 1.531557 0.000000 5 H 4.613343 3.564060 2.165297 1.092914 0.000000 6 H 4.369785 2.943644 2.193290 1.093464 1.760347 7 H 3.972154 2.938101 2.186993 1.091263 1.760961 8 H 1.093312 2.186210 3.500303 4.722966 5.585817 9 H 1.093824 2.187273 2.748611 4.232199 4.825331 10 H 1.094296 2.172682 2.820061 3.910080 4.617590 11 H 3.060000 2.173712 1.093923 2.157166 2.462272 12 H 2.490373 2.165037 1.095925 2.130042 2.448631 13 C 2.501145 1.535647 2.600068 2.926328 4.004522 14 H 2.713499 2.169434 3.536570 4.006149 5.085669 15 H 2.774746 2.187787 2.887857 2.999113 3.995006 16 H 3.473219 2.196973 2.880824 2.732040 3.810399 17 H 2.145425 1.095802 2.163825 3.209963 4.085480 6 7 8 9 10 6 H 0.000000 7 H 1.763867 0.000000 8 H 5.112168 4.795646 0.000000 9 H 4.816877 4.558935 1.766237 0.000000 10 H 4.622875 3.793862 1.768194 1.765820 0.000000 11 H 2.550476 3.076851 3.970815 2.932027 3.565320 12 H 3.063909 2.491904 3.573224 2.539080 2.432851 13 C 3.006531 2.757636 2.750067 3.470258 2.749704 14 H 3.999851 3.833308 2.506031 3.728510 3.060888 15 H 3.327402 2.457135 3.122851 3.786159 2.571943 16 H 2.439224 2.619221 3.752573 4.341911 3.772846 17 H 3.206990 3.720760 2.480343 2.522161 3.059970 11 12 13 14 15 11 H 0.000000 12 H 1.741542 0.000000 13 C 3.431016 3.190252 0.000000 14 H 4.258598 4.080750 1.093144 0.000000 15 H 3.902372 3.171043 1.094084 1.761914 0.000000 16 H 3.597701 3.684394 1.091468 1.761909 1.765965 17 H 2.285282 2.957606 2.130783 2.458445 3.059116 16 17 16 H 0.000000 17 H 2.493810 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1172171 3.4523309 2.6171811 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3773498762 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.70D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000131 -0.006870 0.002448 Rot= 0.999999 0.000994 0.000320 0.000782 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.827041845 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327597 0.001649201 -0.003358321 2 6 -0.000252678 -0.000660313 0.003830020 3 6 -0.000464903 -0.004777092 0.001192270 4 6 0.000361567 0.003664178 -0.001533755 5 1 -0.000021054 -0.000014579 0.000005662 6 1 0.000001634 -0.000021896 -0.000014249 7 1 -0.000009902 -0.000007556 0.000012584 8 1 -0.000016328 -0.000003122 0.000025120 9 1 -0.000013905 0.000027451 0.000023748 10 1 -0.000012208 -0.000003616 0.000001538 11 1 0.000005216 0.000095873 0.000019720 12 1 0.000035288 0.000020417 -0.000109736 13 6 0.000048093 0.000134895 -0.000023253 14 1 -0.000008688 0.000002539 0.000010284 15 1 0.000001139 -0.000013516 -0.000010944 16 1 -0.000011492 -0.000022410 -0.000017866 17 1 0.000030624 -0.000070453 -0.000052824 ------------------------------------------------------------------- Cartesian Forces: Max 0.004777092 RMS 0.001169052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356371 RMS 0.000644262 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 56 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.44D-04 DEPred=-3.43D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.0735D+00 5.4035D-01 Trust test= 1.00D+00 RLast= 1.80D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00305 0.00354 0.01374 0.03821 Eigenvalues --- 0.04131 0.04346 0.04461 0.04607 0.04745 Eigenvalues --- 0.04925 0.05369 0.05392 0.05431 0.08043 Eigenvalues --- 0.10597 0.12063 0.12353 0.12655 0.12929 Eigenvalues --- 0.13853 0.15184 0.15483 0.15747 0.16421 Eigenvalues --- 0.18319 0.19037 0.23543 0.28152 0.28747 Eigenvalues --- 0.29196 0.31688 0.32899 0.33333 0.33968 Eigenvalues --- 0.34028 0.34230 0.34369 0.34600 0.34774 Eigenvalues --- 0.34827 0.35045 0.35336 0.357541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20837218D-06 EMin= 2.61503930D-03 Quartic linear search produced a step of 0.04451. Iteration 1 RMS(Cart)= 0.00171332 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89902 0.00001 -0.00000 -0.00005 -0.00005 2.89897 R2 2.06606 0.00001 0.00000 0.00003 0.00004 2.06610 R3 2.06703 -0.00003 -0.00000 -0.00011 -0.00012 2.06691 R4 2.06792 0.00000 0.00000 0.00003 0.00004 2.06796 R5 2.94602 -0.00005 0.00021 -0.00026 -0.00005 2.94597 R6 2.90195 -0.00004 0.00002 -0.00039 -0.00037 2.90158 R7 2.07077 -0.00003 -0.00002 -0.00000 -0.00002 2.07075 R8 2.89422 0.00001 0.00001 0.00003 0.00004 2.89426 R9 2.06722 0.00003 -0.00002 0.00020 0.00018 2.06740 R10 2.07100 0.00000 -0.00003 -0.00009 -0.00011 2.07089 R11 2.06531 -0.00002 0.00000 -0.00007 -0.00007 2.06524 R12 2.06635 -0.00002 -0.00002 -0.00008 -0.00010 2.06624 R13 2.06219 0.00002 0.00000 0.00009 0.00009 2.06228 R14 2.06574 0.00001 -0.00000 0.00003 0.00003 2.06577 R15 2.06752 0.00000 -0.00002 0.00004 0.00002 2.06754 R16 2.06258 -0.00003 0.00001 -0.00012 -0.00011 2.06246 A1 1.94646 -0.00001 0.00001 -0.00024 -0.00023 1.94623 A2 1.94741 -0.00002 -0.00001 -0.00034 -0.00035 1.94705 A3 1.92661 0.00002 0.00000 0.00038 0.00039 1.92700 A4 1.88000 0.00002 0.00000 0.00017 0.00017 1.88017 A5 1.88244 -0.00001 0.00000 -0.00016 -0.00016 1.88228 A6 1.87812 0.00001 -0.00001 0.00021 0.00020 1.87832 A7 1.92223 -0.00039 -0.00033 0.00078 0.00043 1.92266 A8 1.90468 0.00153 0.00138 -0.00019 0.00120 1.90587 A9 1.88798 -0.00116 -0.00111 -0.00025 -0.00136 1.88662 A10 1.99523 -0.00009 0.00008 0.00047 0.00055 1.99579 A11 1.88347 -0.00001 -0.00003 -0.00092 -0.00095 1.88252 A12 1.86665 0.00002 -0.00009 0.00004 -0.00004 1.86661 A13 2.05068 -0.00002 0.00013 -0.00030 -0.00017 2.05051 A14 1.89855 0.00005 0.00010 -0.00088 -0.00079 1.89776 A15 1.88497 -0.00001 -0.00003 0.00121 0.00116 1.88613 A16 1.90876 -0.00132 -0.00128 -0.00022 -0.00151 1.90726 A17 1.87027 0.00135 0.00117 0.00034 0.00151 1.87178 A18 1.83894 -0.00003 -0.00005 -0.00008 -0.00012 1.83882 A19 1.92094 0.00000 -0.00004 0.00008 0.00003 1.92098 A20 1.95944 -0.00001 0.00005 -0.00046 -0.00042 1.95902 A21 1.95291 -0.00000 0.00002 0.00025 0.00027 1.95318 A22 1.87183 0.00001 -0.00001 0.00018 0.00017 1.87200 A23 1.87552 -0.00000 -0.00001 -0.00006 -0.00006 1.87546 A24 1.87934 0.00001 -0.00000 0.00002 0.00001 1.87935 A25 1.92144 0.00002 -0.00004 0.00014 0.00010 1.92154 A26 1.94593 -0.00002 0.00006 -0.00003 0.00003 1.94596 A27 1.96167 -0.00000 -0.00000 -0.00011 -0.00011 1.96155 A28 1.87319 -0.00000 -0.00001 -0.00004 -0.00005 1.87315 A29 1.87645 -0.00001 -0.00001 -0.00004 -0.00005 1.87640 A30 1.88156 0.00001 -0.00000 0.00008 0.00007 1.88163 D1 -3.05086 0.00053 0.00038 -0.00190 -0.00152 -3.05238 D2 1.02869 -0.00017 -0.00046 -0.00291 -0.00337 1.02531 D3 -0.99622 -0.00038 -0.00052 -0.00271 -0.00322 -0.99944 D4 -0.94751 0.00053 0.00038 -0.00208 -0.00170 -0.94921 D5 3.13204 -0.00017 -0.00046 -0.00309 -0.00355 3.12849 D6 1.10714 -0.00038 -0.00051 -0.00290 -0.00340 1.10373 D7 1.14000 0.00054 0.00037 -0.00179 -0.00143 1.13857 D8 -1.06364 -0.00016 -0.00048 -0.00280 -0.00328 -1.06692 D9 -3.08854 -0.00037 -0.00053 -0.00261 -0.00313 -3.09167 D10 -2.44346 -0.00336 0.00000 0.00000 -0.00000 -2.44346 D11 1.66027 -0.00159 0.00157 0.00131 0.00288 1.66315 D12 -0.32720 -0.00158 0.00160 0.00122 0.00282 -0.32438 D13 -0.29182 -0.00170 0.00162 0.00070 0.00233 -0.28950 D14 -2.47128 0.00007 0.00320 0.00201 0.00521 -2.46607 D15 1.82444 0.00007 0.00322 0.00193 0.00514 1.82958 D16 1.78230 -0.00174 0.00155 0.00041 0.00195 1.78425 D17 -0.39716 0.00003 0.00312 0.00171 0.00483 -0.39233 D18 -2.38462 0.00004 0.00314 0.00163 0.00477 -2.37986 D19 -0.99579 0.00040 -0.00003 0.00018 0.00015 -0.99563 D20 1.08118 0.00039 -0.00003 0.00021 0.00018 1.08137 D21 -3.08703 0.00039 0.00001 0.00021 0.00022 -3.08681 D22 3.12632 -0.00022 -0.00071 -0.00103 -0.00174 3.12458 D23 -1.07989 -0.00022 -0.00071 -0.00100 -0.00171 -1.08161 D24 1.03508 -0.00022 -0.00067 -0.00100 -0.00168 1.03340 D25 1.04271 -0.00017 -0.00067 -0.00019 -0.00085 1.04186 D26 3.11968 -0.00017 -0.00066 -0.00016 -0.00082 3.11886 D27 -1.04853 -0.00017 -0.00062 -0.00016 -0.00079 -1.04932 D28 -3.14004 0.00071 0.00023 -0.00117 -0.00095 -3.14099 D29 -1.05642 0.00072 0.00021 -0.00120 -0.00098 -1.05741 D30 1.05911 0.00071 0.00025 -0.00132 -0.00107 1.05805 D31 -0.96568 -0.00038 -0.00067 -0.00282 -0.00348 -0.96916 D32 1.11794 -0.00037 -0.00068 -0.00284 -0.00352 1.11442 D33 -3.04971 -0.00038 -0.00064 -0.00296 -0.00360 -3.05331 D34 1.01928 -0.00036 -0.00073 -0.00284 -0.00357 1.01570 D35 3.10289 -0.00035 -0.00074 -0.00286 -0.00361 3.09928 D36 -1.06476 -0.00035 -0.00070 -0.00299 -0.00369 -1.06845 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005980 0.001800 NO RMS Displacement 0.001713 0.001200 NO Predicted change in Energy=-1.222641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414455 -1.364121 0.051008 2 6 0 0.157769 -0.116034 0.735262 3 6 0 1.710676 -0.217869 0.826932 4 6 0 2.376103 0.270017 2.117243 5 1 0 3.459704 0.144308 2.050989 6 1 0 2.183466 1.329406 2.307316 7 1 0 2.034195 -0.290598 2.988893 8 1 0 -1.492898 -1.276387 -0.105952 9 1 0 0.050916 -1.537162 -0.923569 10 1 0 -0.236109 -2.251851 0.665544 11 1 0 2.148299 0.308467 -0.026496 12 1 0 1.990757 -1.269006 0.694313 13 6 0 -0.544248 0.086021 2.085799 14 1 0 -1.624658 0.165229 1.939381 15 1 0 -0.367787 -0.757755 2.759560 16 1 0 -0.214340 0.993741 2.594105 17 1 0 -0.085958 0.753975 0.115228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534067 0.000000 3 C 2.536165 1.558940 0.000000 4 C 3.837571 2.641953 1.531577 0.000000 5 H 4.613501 3.563944 2.165315 1.092878 0.000000 6 H 4.369807 2.943485 2.192972 1.093408 1.760382 7 H 3.972343 2.937738 2.187243 1.091313 1.760932 8 H 1.093331 2.186037 3.500517 4.722619 5.585610 9 H 1.093761 2.186948 2.749471 4.233076 4.826508 10 H 1.094315 2.172950 2.820124 3.910358 4.617366 11 H 3.061252 2.173174 1.094021 2.156151 2.462250 12 H 2.491572 2.165841 1.095867 2.131153 2.448639 13 C 2.502026 1.535450 2.600342 2.926311 4.004528 14 H 2.714674 2.169345 3.536773 4.006084 5.085630 15 H 2.775988 2.187646 2.889037 2.999636 3.995682 16 H 3.473745 2.196672 2.880380 2.731588 3.809870 17 H 2.144379 1.095792 2.163075 3.209988 4.085411 6 7 8 9 10 6 H 0.000000 7 H 1.763872 0.000000 8 H 5.111720 4.794813 0.000000 9 H 4.817012 4.560118 1.766313 0.000000 10 H 4.623328 3.794568 1.768122 1.765912 0.000000 11 H 2.547593 3.076438 3.971951 2.934297 3.566448 12 H 3.064419 2.494848 3.574399 2.540164 2.434285 13 C 3.005911 2.757860 2.749521 3.470625 2.752766 14 H 3.999062 3.833597 2.505795 3.728561 3.064801 15 H 3.327110 2.457712 3.121861 3.787905 2.575765 16 H 2.438113 2.619408 3.752133 4.341643 3.775406 17 H 3.207282 3.720770 2.480075 2.519353 3.059474 11 12 13 14 15 11 H 0.000000 12 H 1.741496 0.000000 13 C 3.429444 3.193522 0.000000 14 H 4.256806 4.083926 1.093160 0.000000 15 H 3.902515 3.176374 1.094097 1.761907 0.000000 16 H 3.594331 3.686691 1.091408 1.761844 1.765973 17 H 2.282645 2.956440 2.130573 2.457998 3.058961 16 17 16 H 0.000000 17 H 2.493752 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1152568 3.4523214 2.6167231 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3714823767 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.70D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000231 -0.000780 0.000114 Rot= 1.000000 0.000092 0.000040 0.000052 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.827043054 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296307 0.001598944 -0.003179587 2 6 -0.000257386 -0.000562852 0.003572149 3 6 -0.000355166 -0.004468404 0.001058562 4 6 0.000317140 0.003468200 -0.001470044 5 1 0.000000194 -0.000001265 -0.000000353 6 1 0.000001570 -0.000003919 -0.000000710 7 1 0.000000404 -0.000002758 -0.000001793 8 1 -0.000002721 -0.000004061 0.000001421 9 1 -0.000002303 -0.000001990 0.000004455 10 1 -0.000003977 -0.000002734 0.000001792 11 1 0.000001541 -0.000004834 0.000004105 12 1 -0.000000478 -0.000007202 -0.000001179 13 6 0.000005317 0.000010875 0.000004735 14 1 0.000001824 -0.000002963 0.000002313 15 1 -0.000000786 -0.000005084 0.000001502 16 1 0.000001001 -0.000001023 0.000001651 17 1 -0.000002480 -0.000008931 0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468404 RMS 0.001097246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003209745 RMS 0.000615748 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 56 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-06 DEPred=-1.22D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.0735D+00 5.2124D-02 Trust test= 9.89D-01 RLast= 1.74D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00307 0.00354 0.01378 0.03819 Eigenvalues --- 0.04133 0.04351 0.04461 0.04607 0.04745 Eigenvalues --- 0.04924 0.05366 0.05391 0.05430 0.08041 Eigenvalues --- 0.10582 0.12065 0.12356 0.12655 0.12927 Eigenvalues --- 0.13852 0.15188 0.15483 0.15741 0.16410 Eigenvalues --- 0.18320 0.19033 0.23543 0.28133 0.28717 Eigenvalues --- 0.29194 0.31731 0.32900 0.33335 0.33969 Eigenvalues --- 0.34033 0.34222 0.34368 0.34606 0.34771 Eigenvalues --- 0.34824 0.35045 0.35339 0.357581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.50332327D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97409 0.02591 Iteration 1 RMS(Cart)= 0.00010341 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89897 0.00001 0.00000 0.00005 0.00005 2.89902 R2 2.06610 0.00000 -0.00000 0.00001 0.00001 2.06610 R3 2.06691 -0.00000 0.00000 -0.00002 -0.00001 2.06690 R4 2.06796 0.00000 -0.00000 0.00001 0.00001 2.06796 R5 2.94597 0.00001 0.00000 0.00003 0.00003 2.94600 R6 2.90158 0.00000 0.00001 -0.00000 0.00001 2.90159 R7 2.07075 -0.00001 0.00000 -0.00002 -0.00002 2.07072 R8 2.89426 0.00000 -0.00000 0.00001 0.00001 2.89427 R9 2.06740 -0.00001 -0.00000 -0.00002 -0.00002 2.06738 R10 2.07089 0.00001 0.00000 0.00002 0.00002 2.07091 R11 2.06524 -0.00000 0.00000 -0.00000 0.00000 2.06524 R12 2.06624 -0.00000 0.00000 -0.00002 -0.00001 2.06623 R13 2.06228 0.00000 -0.00000 0.00000 0.00000 2.06229 R14 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R15 2.06754 0.00000 -0.00000 0.00001 0.00001 2.06756 R16 2.06246 -0.00000 0.00000 -0.00001 -0.00000 2.06246 A1 1.94623 0.00000 0.00001 0.00002 0.00002 1.94626 A2 1.94705 0.00000 0.00001 -0.00000 0.00001 1.94706 A3 1.92700 0.00000 -0.00001 0.00002 0.00001 1.92700 A4 1.88017 -0.00000 -0.00000 0.00001 0.00001 1.88018 A5 1.88228 -0.00000 0.00000 -0.00005 -0.00005 1.88223 A6 1.87832 -0.00000 -0.00001 0.00000 -0.00000 1.87831 A7 1.92266 -0.00040 -0.00001 -0.00002 -0.00003 1.92263 A8 1.90587 0.00144 -0.00003 0.00007 0.00004 1.90591 A9 1.88662 -0.00109 0.00004 -0.00008 -0.00005 1.88657 A10 1.99579 -0.00006 -0.00001 -0.00003 -0.00004 1.99574 A11 1.88252 0.00001 0.00002 0.00001 0.00004 1.88255 A12 1.86661 0.00002 0.00000 0.00004 0.00004 1.86665 A13 2.05051 0.00001 0.00000 0.00002 0.00002 2.05053 A14 1.89776 0.00005 0.00002 0.00004 0.00006 1.89782 A15 1.88613 -0.00003 -0.00003 -0.00002 -0.00005 1.88608 A16 1.90726 -0.00126 0.00004 -0.00004 0.00000 1.90726 A17 1.87178 0.00127 -0.00004 0.00001 -0.00003 1.87175 A18 1.83882 -0.00001 0.00000 -0.00001 -0.00001 1.83881 A19 1.92098 0.00000 -0.00000 -0.00000 -0.00000 1.92097 A20 1.95902 0.00000 0.00001 0.00002 0.00003 1.95905 A21 1.95318 -0.00000 -0.00001 -0.00003 -0.00004 1.95315 A22 1.87200 -0.00000 -0.00000 0.00002 0.00001 1.87201 A23 1.87546 0.00000 0.00000 -0.00002 -0.00002 1.87544 A24 1.87935 0.00000 -0.00000 0.00001 0.00001 1.87937 A25 1.92154 0.00000 -0.00000 0.00001 0.00001 1.92155 A26 1.94596 -0.00000 -0.00000 -0.00002 -0.00002 1.94594 A27 1.96155 0.00000 0.00000 0.00002 0.00002 1.96157 A28 1.87315 -0.00000 0.00000 -0.00003 -0.00003 1.87311 A29 1.87640 0.00000 0.00000 0.00002 0.00002 1.87642 A30 1.88163 0.00000 -0.00000 0.00001 0.00001 1.88164 D1 -3.05238 0.00051 0.00004 0.00018 0.00022 -3.05216 D2 1.02531 -0.00016 0.00009 0.00018 0.00027 1.02559 D3 -0.99944 -0.00035 0.00008 0.00014 0.00022 -0.99922 D4 -0.94921 0.00051 0.00004 0.00021 0.00025 -0.94895 D5 3.12849 -0.00015 0.00009 0.00021 0.00030 3.12879 D6 1.10373 -0.00035 0.00009 0.00017 0.00026 1.10399 D7 1.13857 0.00051 0.00004 0.00022 0.00026 1.13883 D8 -1.06692 -0.00015 0.00009 0.00023 0.00031 -1.06661 D9 -3.09167 -0.00035 0.00008 0.00018 0.00026 -3.09141 D10 -2.44346 -0.00321 0.00000 0.00000 -0.00000 -2.44346 D11 1.66315 -0.00155 -0.00007 0.00000 -0.00007 1.66308 D12 -0.32438 -0.00154 -0.00007 0.00001 -0.00006 -0.32444 D13 -0.28950 -0.00167 -0.00006 0.00005 -0.00001 -0.28950 D14 -2.46607 -0.00001 -0.00013 0.00006 -0.00008 -2.46615 D15 1.82958 -0.00000 -0.00013 0.00006 -0.00007 1.82951 D16 1.78425 -0.00168 -0.00005 0.00010 0.00005 1.78430 D17 -0.39233 -0.00002 -0.00013 0.00010 -0.00002 -0.39235 D18 -2.37986 -0.00001 -0.00012 0.00011 -0.00002 -2.37987 D19 -0.99563 0.00036 -0.00000 -0.00006 -0.00007 -0.99570 D20 1.08137 0.00036 -0.00000 -0.00011 -0.00012 1.08125 D21 -3.08681 0.00036 -0.00001 -0.00010 -0.00011 -3.08692 D22 3.12458 -0.00019 0.00005 -0.00007 -0.00002 3.12455 D23 -1.08161 -0.00019 0.00004 -0.00012 -0.00008 -1.08169 D24 1.03340 -0.00019 0.00004 -0.00011 -0.00007 1.03333 D25 1.04186 -0.00017 0.00002 -0.00010 -0.00008 1.04178 D26 3.11886 -0.00017 0.00002 -0.00015 -0.00013 3.11873 D27 -1.04932 -0.00017 0.00002 -0.00014 -0.00012 -1.04944 D28 -3.14099 0.00066 0.00002 -0.00011 -0.00009 -3.14108 D29 -1.05741 0.00067 0.00003 -0.00008 -0.00006 -1.05746 D30 1.05805 0.00067 0.00003 -0.00007 -0.00004 1.05800 D31 -0.96916 -0.00035 0.00009 -0.00008 0.00001 -0.96915 D32 1.11442 -0.00034 0.00009 -0.00005 0.00004 1.11446 D33 -3.05331 -0.00034 0.00009 -0.00003 0.00006 -3.05325 D34 1.01570 -0.00032 0.00009 -0.00011 -0.00002 1.01569 D35 3.09928 -0.00032 0.00009 -0.00008 0.00002 3.09930 D36 -1.06845 -0.00032 0.00010 -0.00006 0.00003 -1.06842 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-2.834189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5589 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5354 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5316 -DE/DX = 0.0 ! ! R9 R(3,11) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.511 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5579 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.4089 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7257 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8467 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6196 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1604 -DE/DX = -0.0004 ! ! A8 A(1,2,13) 109.1985 -DE/DX = 0.0014 ! ! A9 A(1,2,17) 108.0953 -DE/DX = -0.0011 ! ! A10 A(3,2,13) 114.3501 -DE/DX = -0.0001 ! ! A11 A(3,2,17) 107.8602 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.9488 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4853 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7336 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.0671 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2778 -DE/DX = -0.0013 ! ! A17 A(4,3,12) 107.2452 -DE/DX = 0.0013 ! ! A18 A(11,3,12) 105.3567 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0639 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2437 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9091 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2577 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4558 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6789 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.0963 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.4954 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.3888 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3235 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5098 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.8094 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.8885 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) 58.7462 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -57.2637 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -54.3856 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) 179.2492 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 63.2392 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 65.2354 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -61.1299 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -177.1398 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -139.9998 -DE/DX = -0.0032 ! ! D11 D(1,2,3,11) 95.2915 -DE/DX = -0.0015 ! ! D12 D(1,2,3,12) -18.5855 -DE/DX = -0.0015 ! ! D13 D(13,2,3,4) -16.5869 -DE/DX = -0.0017 ! ! D14 D(13,2,3,11) -141.2956 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 104.8274 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 102.2301 -DE/DX = -0.0017 ! ! D17 D(17,2,3,11) -22.4786 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -136.3557 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.0456 -DE/DX = 0.0004 ! ! D20 D(1,2,13,15) 61.9577 -DE/DX = 0.0004 ! ! D21 D(1,2,13,16) -176.8613 -DE/DX = 0.0004 ! ! D22 D(3,2,13,14) 179.0251 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -61.9716 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 59.2094 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 59.6943 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) 178.6976 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -60.1214 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -179.9654 -DE/DX = 0.0007 ! ! D29 D(2,3,4,6) -60.585 -DE/DX = 0.0007 ! ! D30 D(2,3,4,7) 60.6215 -DE/DX = 0.0007 ! ! D31 D(11,3,4,5) -55.5287 -DE/DX = -0.0003 ! ! D32 D(11,3,4,6) 63.8517 -DE/DX = -0.0003 ! ! D33 D(11,3,4,7) -174.9418 -DE/DX = -0.0003 ! ! D34 D(12,3,4,5) 58.1955 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) 177.5759 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -61.2176 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00904731 RMS(Int)= 0.00630373 Iteration 2 RMS(Cart)= 0.00006119 RMS(Int)= 0.00630363 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630363 Iteration 1 RMS(Cart)= 0.00604905 RMS(Int)= 0.00421468 Iteration 2 RMS(Cart)= 0.00404437 RMS(Int)= 0.00465825 Iteration 3 RMS(Cart)= 0.00270397 RMS(Int)= 0.00535926 Iteration 4 RMS(Cart)= 0.00180779 RMS(Int)= 0.00594805 Iteration 5 RMS(Cart)= 0.00120862 RMS(Int)= 0.00638024 Iteration 6 RMS(Cart)= 0.00080804 RMS(Int)= 0.00668295 Iteration 7 RMS(Cart)= 0.00054023 RMS(Int)= 0.00689064 Iteration 8 RMS(Cart)= 0.00036118 RMS(Int)= 0.00703163 Iteration 9 RMS(Cart)= 0.00024147 RMS(Int)= 0.00712680 Iteration 10 RMS(Cart)= 0.00016144 RMS(Int)= 0.00719081 Iteration 11 RMS(Cart)= 0.00010793 RMS(Int)= 0.00723378 Iteration 12 RMS(Cart)= 0.00007216 RMS(Int)= 0.00726257 Iteration 13 RMS(Cart)= 0.00004824 RMS(Int)= 0.00728186 Iteration 14 RMS(Cart)= 0.00003225 RMS(Int)= 0.00729476 Iteration 15 RMS(Cart)= 0.00002156 RMS(Int)= 0.00730340 Iteration 16 RMS(Cart)= 0.00001442 RMS(Int)= 0.00730918 Iteration 17 RMS(Cart)= 0.00000964 RMS(Int)= 0.00731304 Iteration 18 RMS(Cart)= 0.00000644 RMS(Int)= 0.00731562 Iteration 19 RMS(Cart)= 0.00000431 RMS(Int)= 0.00731735 Iteration 20 RMS(Cart)= 0.00000288 RMS(Int)= 0.00731851 Iteration 21 RMS(Cart)= 0.00000193 RMS(Int)= 0.00731928 Iteration 22 RMS(Cart)= 0.00000129 RMS(Int)= 0.00731980 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00732014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414377 -1.367918 0.073340 2 6 0 0.162982 -0.101059 0.717810 3 6 0 1.716573 -0.190743 0.810913 4 6 0 2.372315 0.252871 2.122086 5 1 0 3.456178 0.126998 2.060574 6 1 0 2.180206 1.305875 2.345483 7 1 0 2.022144 -0.335504 2.971956 8 1 0 -1.495158 -1.287468 -0.071026 9 1 0 0.038263 -1.564321 -0.902828 10 1 0 -0.224762 -2.239216 0.707762 11 1 0 2.149782 0.342180 -0.040667 12 1 0 2.005767 -1.239063 0.675446 13 6 0 -0.543547 0.091001 2.067460 14 1 0 -1.624577 0.157756 1.919385 15 1 0 -0.358344 -0.751581 2.740385 16 1 0 -0.225090 1.001831 2.577512 17 1 0 -0.086922 0.768741 0.099965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534150 0.000000 3 C 2.543758 1.558960 0.000000 4 C 3.819682 2.641669 1.531655 0.000000 5 H 4.600551 3.563730 2.165373 1.092880 0.000000 6 H 4.363904 2.949233 2.193108 1.093448 1.760405 7 H 3.924855 2.931317 2.187336 1.091368 1.760960 8 H 1.093344 2.186151 3.506542 4.705288 5.573165 9 H 1.093783 2.187043 2.764118 4.230850 4.829540 10 H 1.094351 2.173053 2.824122 3.867250 4.580218 11 H 3.084209 2.172354 1.094013 2.176005 2.483584 12 H 2.497245 2.166265 1.095883 2.110212 2.426602 13 C 2.474196 1.535456 2.601237 2.920863 3.999894 14 H 2.683309 2.169363 3.537435 4.003159 5.082810 15 H 2.737908 2.187639 2.888370 2.974511 3.972987 16 H 3.452885 2.196693 2.883255 2.741326 3.818939 17 H 2.161769 1.095781 2.163019 3.225360 4.099925 6 7 8 9 10 6 H 0.000000 7 H 1.763966 0.000000 8 H 5.106196 4.747356 0.000000 9 H 4.835025 4.523243 1.766329 0.000000 10 H 4.586248 3.714738 1.768117 1.765974 0.000000 11 H 2.573586 3.090541 3.992776 2.972638 3.586392 12 H 3.048960 2.467924 3.579949 2.543190 2.444711 13 C 2.995338 2.753687 2.716406 3.449812 2.716673 14 H 3.997013 3.827504 2.463160 3.700739 3.028693 15 H 3.291399 2.427646 3.079538 3.753777 2.522391 16 H 2.435514 2.644638 3.724073 4.332119 3.741704 17 H 3.235851 3.730395 2.498071 2.542527 3.071843 11 12 13 14 15 11 H 0.000000 12 H 1.741806 0.000000 13 C 3.429477 3.194649 0.000000 14 H 4.256947 4.083857 1.093164 0.000000 15 H 3.901443 3.176576 1.094108 1.761897 0.000000 16 H 3.595833 3.690012 1.091412 1.761863 1.765995 17 H 2.281354 2.956654 2.130463 2.459263 3.058899 16 17 16 H 0.000000 17 H 2.492320 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1370513 3.4539020 2.6369922 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5525649760 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.66D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003403 0.004641 -0.006704 Rot= 1.000000 0.000485 0.000262 0.000379 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.826062140 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001724220 0.002272446 -0.006950761 2 6 -0.002019942 -0.002525891 0.007262438 3 6 -0.000900735 -0.008624216 0.002133814 4 6 0.000731411 0.006551930 -0.002310881 5 1 -0.000000997 0.000012319 -0.000031507 6 1 0.000233578 0.000060950 0.000415611 7 1 -0.000150287 -0.000083465 -0.000462580 8 1 0.000128205 0.000066996 -0.000021720 9 1 -0.000179528 -0.000480679 -0.000264542 10 1 0.000184645 0.000427584 0.000061109 11 1 0.001039616 0.001000486 0.001683569 12 1 -0.000874073 -0.000332475 -0.002200550 13 6 0.000833315 0.002722438 0.001470363 14 1 0.000136665 0.000072991 -0.000049939 15 1 -0.000010795 0.000139828 -0.000176647 16 1 -0.000183205 0.000140652 0.000465445 17 1 -0.000692093 -0.001421894 -0.001023222 ------------------------------------------------------------------- Cartesian Forces: Max 0.008624216 RMS 0.002318067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006113497 RMS 0.001375873 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 57 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00262 0.00307 0.00354 0.01377 0.03811 Eigenvalues --- 0.04147 0.04340 0.04445 0.04606 0.04741 Eigenvalues --- 0.04925 0.05368 0.05390 0.05431 0.08042 Eigenvalues --- 0.10606 0.12064 0.12358 0.12653 0.12937 Eigenvalues --- 0.13834 0.15183 0.15485 0.15743 0.16411 Eigenvalues --- 0.18335 0.19010 0.23533 0.28135 0.28718 Eigenvalues --- 0.29197 0.31729 0.32902 0.33334 0.33969 Eigenvalues --- 0.34027 0.34222 0.34369 0.34608 0.34772 Eigenvalues --- 0.34822 0.35043 0.35341 0.357511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.99018383D-04 EMin= 2.62322375D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02519161 RMS(Int)= 0.00041078 Iteration 2 RMS(Cart)= 0.00043838 RMS(Int)= 0.00009543 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009543 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89912 0.00043 0.00000 0.00047 0.00047 2.89959 R2 2.06612 -0.00012 0.00000 0.00013 0.00013 2.06625 R3 2.06695 0.00025 0.00000 -0.00041 -0.00041 2.06654 R4 2.06802 -0.00027 0.00000 0.00026 0.00026 2.06829 R5 2.94601 0.00011 0.00000 0.00450 0.00450 2.95050 R6 2.90159 0.00153 0.00000 0.00009 0.00009 2.90168 R7 2.07073 -0.00039 0.00000 -0.00070 -0.00070 2.07003 R8 2.89441 0.00020 0.00000 0.00039 0.00039 2.89480 R9 2.06738 -0.00041 0.00000 -0.00041 -0.00041 2.06697 R10 2.07092 0.00036 0.00000 -0.00028 -0.00028 2.07064 R11 2.06524 -0.00000 0.00000 0.00000 0.00000 2.06525 R12 2.06632 0.00010 0.00000 -0.00074 -0.00074 2.06558 R13 2.06239 -0.00027 0.00000 0.00015 0.00015 2.06253 R14 2.06578 -0.00012 0.00000 -0.00006 -0.00006 2.06572 R15 2.06756 -0.00022 0.00000 -0.00023 -0.00023 2.06733 R16 2.06247 0.00028 0.00000 -0.00000 -0.00000 2.06247 A1 1.94628 -0.00012 0.00000 0.00026 0.00026 1.94654 A2 1.94706 0.00088 0.00000 -0.00036 -0.00036 1.94670 A3 1.92700 -0.00068 0.00000 0.00057 0.00057 1.92757 A4 1.88015 -0.00028 0.00000 0.00041 0.00041 1.88056 A5 1.88221 0.00029 0.00000 -0.00086 -0.00086 1.88135 A6 1.87834 -0.00010 0.00000 -0.00004 -0.00004 1.87830 A7 1.93117 -0.00222 0.00000 -0.00691 -0.00723 1.92394 A8 1.87483 0.00548 0.00000 0.03244 0.03250 1.90733 A9 1.91005 -0.00263 0.00000 -0.02642 -0.02647 1.88358 A10 1.99683 -0.00134 0.00000 0.00145 0.00134 1.99817 A11 1.88243 0.00124 0.00000 -0.00083 -0.00104 1.88138 A12 1.86647 -0.00066 0.00000 -0.00153 -0.00127 1.86519 A13 2.05005 0.00046 0.00000 0.00295 0.00276 2.05280 A14 1.89664 0.00122 0.00000 0.00271 0.00253 1.89917 A15 1.88665 -0.00135 0.00000 -0.00000 -0.00025 1.88640 A16 1.93449 -0.00354 0.00000 -0.03014 -0.03008 1.90441 A17 1.84409 0.00333 0.00000 0.02705 0.02706 1.87114 A18 1.83928 -0.00009 0.00000 -0.00151 -0.00128 1.83800 A19 1.92096 -0.00005 0.00000 -0.00089 -0.00089 1.92007 A20 1.95907 0.00083 0.00000 0.00100 0.00100 1.96007 A21 1.95316 -0.00074 0.00000 0.00014 0.00014 1.95330 A22 1.87199 -0.00025 0.00000 0.00015 0.00015 1.87214 A23 1.87543 0.00025 0.00000 -0.00056 -0.00056 1.87487 A24 1.87938 -0.00003 0.00000 0.00011 0.00011 1.87949 A25 1.92155 -0.00019 0.00000 -0.00063 -0.00063 1.92092 A26 1.94593 -0.00018 0.00000 0.00101 0.00101 1.94694 A27 1.96157 0.00067 0.00000 -0.00001 -0.00001 1.96157 A28 1.87311 0.00010 0.00000 -0.00064 -0.00064 1.87247 A29 1.87642 -0.00022 0.00000 0.00007 0.00007 1.87648 A30 1.88165 -0.00021 0.00000 0.00015 0.00015 1.88180 D1 -3.06337 0.00059 0.00000 0.00909 0.00902 -3.05434 D2 1.02895 -0.00004 0.00000 -0.01048 -0.01059 1.01836 D3 -0.99141 -0.00087 0.00000 -0.01260 -0.01242 -1.00383 D4 -0.96018 0.00075 0.00000 0.00955 0.00948 -0.95070 D5 3.13214 0.00013 0.00000 -0.01003 -0.01014 3.12200 D6 1.11178 -0.00070 0.00000 -0.01215 -0.01197 1.09981 D7 1.12764 0.00075 0.00000 0.00963 0.00956 1.13720 D8 -1.06322 0.00013 0.00000 -0.00994 -0.01005 -1.07328 D9 -3.08358 -0.00070 0.00000 -0.01206 -0.01188 -3.09547 D10 -2.37365 -0.00611 0.00000 0.00000 0.00001 -2.37364 D11 1.69680 -0.00267 0.00000 0.03700 0.03705 1.73385 D12 -0.29097 -0.00249 0.00000 0.03739 0.03739 -0.25358 D13 -0.25326 -0.00158 0.00000 0.03836 0.03829 -0.21498 D14 -2.46600 0.00186 0.00000 0.07536 0.07533 -2.39067 D15 1.82942 0.00204 0.00000 0.07575 0.07567 1.90509 D16 1.82088 -0.00238 0.00000 0.03676 0.03678 1.85767 D17 -0.39185 0.00106 0.00000 0.07375 0.07383 -0.31803 D18 -2.37962 0.00124 0.00000 0.07415 0.07417 -2.30545 D19 -1.00348 0.00035 0.00000 0.00051 0.00054 -1.00294 D20 1.07346 0.00024 0.00000 -0.00006 -0.00003 1.07343 D21 -3.09471 0.00031 0.00000 0.00086 0.00090 -3.09381 D22 3.12864 0.00001 0.00000 -0.01583 -0.01593 3.11271 D23 -1.07760 -0.00010 0.00000 -0.01640 -0.01650 -1.09410 D24 1.03742 -0.00003 0.00000 -0.01548 -0.01558 1.02184 D25 1.04550 -0.00028 0.00000 -0.01461 -0.01455 1.03096 D26 3.12245 -0.00039 0.00000 -0.01518 -0.01512 3.10733 D27 -1.04572 -0.00031 0.00000 -0.01426 -0.01420 -1.05991 D28 3.12757 0.00063 0.00000 0.00521 0.00522 3.13280 D29 -1.07203 0.00081 0.00000 0.00546 0.00547 -1.06656 D30 1.04348 0.00083 0.00000 0.00642 0.00643 1.04991 D31 -0.96142 -0.00050 0.00000 -0.01602 -0.01589 -0.97731 D32 1.12217 -0.00032 0.00000 -0.01578 -0.01565 1.10652 D33 -3.04551 -0.00030 0.00000 -0.01482 -0.01469 -3.06020 D34 1.02249 -0.00049 0.00000 -0.01748 -0.01762 1.00487 D35 3.10608 -0.00031 0.00000 -0.01723 -0.01738 3.08870 D36 -1.06160 -0.00029 0.00000 -0.01627 -0.01642 -1.07801 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.090653 0.001800 NO RMS Displacement 0.025161 0.001200 NO Predicted change in Energy=-3.620977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407569 -1.381072 0.070534 2 6 0 0.154042 -0.113144 0.727292 3 6 0 1.710911 -0.193882 0.813428 4 6 0 2.372947 0.239290 2.125172 5 1 0 3.457374 0.124751 2.052451 6 1 0 2.172701 1.286796 2.364772 7 1 0 2.036513 -0.364283 2.970019 8 1 0 -1.488146 -1.309759 -0.080543 9 1 0 0.053675 -1.566696 -0.903471 10 1 0 -0.214878 -2.255226 0.700321 11 1 0 2.140177 0.381812 -0.011613 12 1 0 2.008450 -1.231921 0.627474 13 6 0 -0.547020 0.113152 2.074537 14 1 0 -1.627639 0.187168 1.927146 15 1 0 -0.369180 -0.716959 2.764531 16 1 0 -0.218762 1.031261 2.564946 17 1 0 -0.102163 0.739093 0.088561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534399 0.000000 3 C 2.539542 1.561339 0.000000 4 C 3.818164 2.646094 1.531862 0.000000 5 H 4.597095 3.567161 2.164910 1.092881 0.000000 6 H 4.363353 2.952314 2.193701 1.093058 1.760192 7 H 3.926119 2.938807 2.187678 1.091446 1.760662 8 H 1.093415 2.186610 3.504045 4.708797 5.573656 9 H 1.093566 2.186841 2.752961 4.220578 4.814938 10 H 1.094489 2.173785 2.823224 3.866477 4.580172 11 H 3.099277 2.176165 1.093794 2.154146 2.462001 12 H 2.483863 2.168053 1.095734 2.130825 2.443460 13 C 2.503633 1.535502 2.604404 2.923129 4.004472 14 H 2.719367 2.168922 3.539983 4.005823 5.086939 15 H 2.774913 2.188309 2.899516 2.973626 3.982217 16 H 3.475211 2.196729 2.879658 2.745464 3.820784 17 H 2.142124 1.095412 2.164050 3.244034 4.111518 6 7 8 9 10 6 H 0.000000 7 H 1.763784 0.000000 8 H 5.111112 4.756371 0.000000 9 H 4.828468 4.514572 1.766476 0.000000 10 H 4.584414 3.714290 1.767729 1.765883 0.000000 11 H 2.543081 3.075310 4.003860 2.990917 3.606536 12 H 3.064166 2.498219 3.568407 2.505396 2.448601 13 C 2.976334 2.775694 2.748593 3.471492 2.758261 14 H 3.980362 3.849375 2.508199 3.730314 3.076732 15 H 3.261289 2.440075 3.114152 3.788813 2.578961 16 H 2.413393 2.682889 3.753708 4.342064 3.778603 17 H 3.264372 3.754220 2.479383 2.514970 3.058251 11 12 13 14 15 11 H 0.000000 12 H 1.740666 0.000000 13 C 3.412511 3.230114 0.000000 14 H 4.241828 4.113891 1.093132 0.000000 15 H 3.900148 3.238105 1.093985 1.761357 0.000000 16 H 3.553172 3.719713 1.091411 1.761879 1.765993 17 H 2.272833 2.937687 2.129273 2.451957 3.058137 16 17 16 H 0.000000 17 H 2.496286 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0506875 3.4609698 2.6279301 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3336208288 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.58D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000128 -0.007032 0.002503 Rot= 0.999999 0.001027 0.000314 0.000819 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.826418513 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179147 0.001335789 -0.002599086 2 6 -0.000070969 -0.000630891 0.003284499 3 6 -0.000266809 -0.004238988 0.000755561 4 6 0.000160950 0.002983603 -0.001121008 5 1 0.000003701 0.000012814 -0.000012712 6 1 -0.000023143 0.000042379 -0.000005906 7 1 0.000001086 0.000027179 0.000027288 8 1 0.000016362 0.000043861 0.000001595 9 1 0.000009987 0.000029606 -0.000051875 10 1 0.000042669 0.000023867 -0.000027325 11 1 -0.000046911 0.000123683 -0.000039392 12 1 -0.000028562 0.000102704 -0.000073188 13 6 -0.000030887 -0.000066207 -0.000042294 14 1 -0.000014688 0.000042330 -0.000011948 15 1 0.000032449 0.000058279 -0.000018368 16 1 -0.000001510 0.000021660 -0.000004590 17 1 0.000037128 0.000088331 -0.000061251 ------------------------------------------------------------------- Cartesian Forces: Max 0.004238988 RMS 0.000976535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002779091 RMS 0.000534947 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 57 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-04 DEPred=-3.62D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.0735D+00 5.6571D-01 Trust test= 9.84D-01 RLast= 1.89D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00307 0.00356 0.01359 0.03820 Eigenvalues --- 0.04134 0.04354 0.04470 0.04605 0.04745 Eigenvalues --- 0.04936 0.05366 0.05392 0.05433 0.08045 Eigenvalues --- 0.10650 0.12065 0.12355 0.12656 0.12951 Eigenvalues --- 0.13856 0.15225 0.15484 0.15741 0.16446 Eigenvalues --- 0.18357 0.19035 0.23543 0.28124 0.28749 Eigenvalues --- 0.29194 0.31749 0.32921 0.33338 0.33969 Eigenvalues --- 0.34035 0.34218 0.34368 0.34607 0.34770 Eigenvalues --- 0.34818 0.35043 0.35338 0.357501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.42661686D-06 EMin= 2.62207113D-03 Quartic linear search produced a step of 0.02554. Iteration 1 RMS(Cart)= 0.00209768 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89959 -0.00013 0.00001 -0.00054 -0.00052 2.89907 R2 2.06625 -0.00001 0.00000 -0.00005 -0.00004 2.06621 R3 2.06654 0.00005 -0.00001 0.00014 0.00013 2.06667 R4 2.06829 -0.00003 0.00001 -0.00007 -0.00006 2.06822 R5 2.95050 -0.00018 0.00011 -0.00055 -0.00043 2.95007 R6 2.90168 -0.00005 0.00000 -0.00027 -0.00026 2.90141 R7 2.07003 0.00010 -0.00002 0.00038 0.00036 2.07039 R8 2.89480 -0.00002 0.00001 -0.00015 -0.00014 2.89466 R9 2.06697 0.00008 -0.00001 0.00033 0.00032 2.06729 R10 2.07064 -0.00009 -0.00001 -0.00036 -0.00037 2.07027 R11 2.06525 0.00000 0.00000 -0.00002 -0.00002 2.06523 R12 2.06558 0.00004 -0.00002 0.00013 0.00011 2.06569 R13 2.06253 0.00001 0.00000 0.00004 0.00005 2.06258 R14 2.06572 0.00002 -0.00000 0.00005 0.00005 2.06577 R15 2.06733 -0.00005 -0.00001 -0.00016 -0.00017 2.06717 R16 2.06247 0.00002 -0.00000 0.00005 0.00005 2.06252 A1 1.94654 -0.00005 0.00001 -0.00037 -0.00036 1.94618 A2 1.94670 -0.00003 -0.00001 -0.00037 -0.00038 1.94632 A3 1.92757 0.00000 0.00001 0.00029 0.00030 1.92787 A4 1.88056 0.00002 0.00001 -0.00008 -0.00007 1.88049 A5 1.88135 0.00005 -0.00002 0.00050 0.00048 1.88183 A6 1.87830 0.00002 -0.00000 0.00006 0.00006 1.87836 A7 1.92394 -0.00032 -0.00018 0.00075 0.00055 1.92449 A8 1.90733 0.00122 0.00083 -0.00015 0.00068 1.90801 A9 1.88358 -0.00092 -0.00068 0.00022 -0.00046 1.88312 A10 1.99817 -0.00003 0.00003 0.00067 0.00070 1.99887 A11 1.88138 -0.00004 -0.00003 -0.00107 -0.00110 1.88029 A12 1.86519 0.00000 -0.00003 -0.00050 -0.00053 1.86467 A13 2.05280 -0.00010 0.00007 -0.00067 -0.00061 2.05220 A14 1.89917 0.00001 0.00006 -0.00127 -0.00121 1.89796 A15 1.88640 0.00001 -0.00001 0.00096 0.00094 1.88734 A16 1.90441 -0.00103 -0.00077 -0.00013 -0.00090 1.90351 A17 1.87114 0.00117 0.00069 0.00106 0.00175 1.87289 A18 1.83800 -0.00002 -0.00003 0.00021 0.00018 1.83818 A19 1.92007 -0.00001 -0.00002 0.00016 0.00014 1.92021 A20 1.96007 -0.00004 0.00003 -0.00077 -0.00075 1.95933 A21 1.95330 0.00006 0.00000 0.00064 0.00065 1.95394 A22 1.87214 0.00001 0.00000 -0.00002 -0.00002 1.87212 A23 1.87487 -0.00000 -0.00001 0.00020 0.00018 1.87505 A24 1.87949 -0.00001 0.00000 -0.00019 -0.00019 1.87930 A25 1.92092 -0.00000 -0.00002 -0.00002 -0.00004 1.92089 A26 1.94694 0.00001 0.00003 0.00030 0.00032 1.94727 A27 1.96157 -0.00002 -0.00000 -0.00033 -0.00033 1.96123 A28 1.87247 0.00003 -0.00002 0.00052 0.00050 1.87298 A29 1.87648 -0.00001 0.00000 -0.00030 -0.00030 1.87618 A30 1.88180 -0.00000 0.00000 -0.00014 -0.00014 1.88166 D1 -3.05434 0.00047 0.00023 -0.00348 -0.00325 -3.05759 D2 1.01836 -0.00015 -0.00027 -0.00476 -0.00504 1.01333 D3 -1.00383 -0.00030 -0.00032 -0.00421 -0.00453 -1.00835 D4 -0.95070 0.00044 0.00024 -0.00408 -0.00384 -0.95455 D5 3.12200 -0.00018 -0.00026 -0.00537 -0.00563 3.11637 D6 1.09981 -0.00032 -0.00031 -0.00482 -0.00512 1.09469 D7 1.13720 0.00044 0.00024 -0.00406 -0.00381 1.13339 D8 -1.07328 -0.00018 -0.00026 -0.00534 -0.00560 -1.07888 D9 -3.09547 -0.00032 -0.00030 -0.00479 -0.00509 -3.10056 D10 -2.37364 -0.00278 0.00000 0.00000 -0.00000 -2.37364 D11 1.73385 -0.00130 0.00095 0.00181 0.00275 1.73660 D12 -0.25358 -0.00129 0.00095 0.00171 0.00266 -0.25091 D13 -0.21498 -0.00143 0.00098 0.00090 0.00187 -0.21310 D14 -2.39067 0.00005 0.00192 0.00270 0.00463 -2.38604 D15 1.90509 0.00006 0.00193 0.00261 0.00454 1.90963 D16 1.85767 -0.00147 0.00094 -0.00006 0.00088 1.85855 D17 -0.31803 0.00001 0.00189 0.00175 0.00363 -0.31439 D18 -2.30545 0.00002 0.00189 0.00165 0.00355 -2.30191 D19 -1.00294 0.00031 0.00001 0.00084 0.00085 -1.00209 D20 1.07343 0.00035 -0.00000 0.00166 0.00166 1.07509 D21 -3.09381 0.00033 0.00002 0.00145 0.00148 -3.09233 D22 3.11271 -0.00021 -0.00041 -0.00053 -0.00094 3.11177 D23 -1.09410 -0.00017 -0.00042 0.00030 -0.00013 -1.09423 D24 1.02184 -0.00019 -0.00040 0.00009 -0.00031 1.02153 D25 1.03096 -0.00015 -0.00037 0.00075 0.00038 1.03133 D26 3.10733 -0.00011 -0.00039 0.00157 0.00119 3.10852 D27 -1.05991 -0.00012 -0.00036 0.00136 0.00100 -1.05891 D28 3.13280 0.00063 0.00013 0.00108 0.00122 3.13401 D29 -1.06656 0.00061 0.00014 0.00066 0.00080 -1.06576 D30 1.04991 0.00061 0.00016 0.00032 0.00048 1.05039 D31 -0.97731 -0.00033 -0.00041 -0.00129 -0.00170 -0.97901 D32 1.10652 -0.00035 -0.00040 -0.00172 -0.00211 1.10441 D33 -3.06020 -0.00036 -0.00038 -0.00206 -0.00243 -3.06263 D34 1.00487 -0.00026 -0.00045 -0.00057 -0.00103 1.00384 D35 3.08870 -0.00028 -0.00044 -0.00100 -0.00144 3.08726 D36 -1.07801 -0.00028 -0.00042 -0.00134 -0.00176 -1.07978 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007512 0.001800 NO RMS Displacement 0.002098 0.001200 NO Predicted change in Energy=-1.439628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407584 -1.381699 0.070942 2 6 0 0.154617 -0.114389 0.727740 3 6 0 1.711281 -0.194912 0.813643 4 6 0 2.372554 0.238201 2.125704 5 1 0 3.457151 0.125279 2.053143 6 1 0 2.170718 1.285494 2.365171 7 1 0 2.036734 -0.365622 2.970647 8 1 0 -1.488665 -1.310926 -0.076568 9 1 0 0.050703 -1.564746 -0.905020 10 1 0 -0.211720 -2.256829 0.698333 11 1 0 2.139237 0.383775 -0.010211 12 1 0 2.010062 -1.231871 0.624830 13 6 0 -0.547045 0.114031 2.074155 14 1 0 -1.627541 0.188602 1.925969 15 1 0 -0.369733 -0.714739 2.765755 16 1 0 -0.218681 1.032930 2.563073 17 1 0 -0.100655 0.737803 0.088248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534122 0.000000 3 C 2.539617 1.561110 0.000000 4 C 3.817760 2.645348 1.531788 0.000000 5 H 4.597421 3.566632 2.164935 1.092870 0.000000 6 H 4.361771 2.950511 2.193154 1.093117 1.760218 7 H 3.926244 2.938727 2.188088 1.091470 1.760790 8 H 1.093391 2.186090 3.503943 4.707315 5.573100 9 H 1.093634 2.186376 2.754590 4.222191 4.817758 10 H 1.094456 2.173734 2.821830 3.865363 4.579362 11 H 3.099965 2.175190 1.093965 2.153546 2.461939 12 H 2.484805 2.168418 1.095539 2.131932 2.444586 13 C 2.503901 1.535363 2.604683 2.922694 4.004267 14 H 2.719424 2.168789 3.540069 4.005386 5.086676 15 H 2.776380 2.188349 2.900272 2.972860 3.982271 16 H 3.475174 2.196392 2.879732 2.745430 3.820419 17 H 2.141680 1.095602 2.163161 3.243083 4.110228 6 7 8 9 10 6 H 0.000000 7 H 1.763728 0.000000 8 H 5.108285 4.754741 0.000000 9 H 4.828300 4.516970 1.766469 0.000000 10 H 4.582838 3.714246 1.767992 1.765952 0.000000 11 H 2.540970 3.075324 4.004758 2.993224 3.605803 12 H 3.064592 2.500792 3.569216 2.508054 2.447909 13 C 2.973760 2.776632 2.746408 3.471466 2.761577 14 H 3.977794 3.850381 2.505599 3.728972 3.080872 15 H 3.258111 2.440276 3.112274 3.791289 2.584036 16 H 2.410847 2.684951 3.751563 4.341446 3.781510 17 H 3.262434 3.754225 2.480126 2.512214 3.058162 11 12 13 14 15 11 H 0.000000 12 H 1.740768 0.000000 13 C 3.410784 3.232769 0.000000 14 H 4.239752 4.116172 1.093157 0.000000 15 H 3.899698 3.242594 1.093897 1.761632 0.000000 16 H 3.550066 3.722017 1.091439 1.761726 1.765855 17 H 2.269833 2.936437 2.128891 2.451575 3.057993 16 17 16 H 0.000000 17 H 2.495153 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0498729 3.4618901 2.6281759 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3426813184 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.58D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000537 -0.000925 -0.000011 Rot= 1.000000 0.000105 0.000070 0.000100 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.826419924 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202810 0.001287581 -0.002657436 2 6 -0.000188130 -0.000384893 0.003091198 3 6 -0.000225167 -0.003858896 0.000635283 4 6 0.000196055 0.002952614 -0.001082416 5 1 0.000010061 0.000002391 0.000001105 6 1 0.000005420 -0.000000606 -0.000000566 7 1 0.000003264 0.000000512 -0.000002940 8 1 0.000005719 0.000001275 -0.000006364 9 1 0.000004730 -0.000004670 -0.000007193 10 1 0.000003140 0.000004982 -0.000004756 11 1 -0.000005992 -0.000002944 0.000014260 12 1 -0.000001903 0.000002287 0.000005504 13 6 -0.000013278 -0.000007306 0.000001621 14 1 0.000005444 0.000002186 -0.000000039 15 1 0.000003767 0.000001706 0.000006989 16 1 -0.000000511 0.000003104 0.000004655 17 1 -0.000005429 0.000000676 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003858896 RMS 0.000926457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002681655 RMS 0.000514556 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 57 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.41D-06 DEPred=-1.44D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.0735D+00 5.4626D-02 Trust test= 9.80D-01 RLast= 1.82D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00267 0.00310 0.00358 0.01331 0.03819 Eigenvalues --- 0.04147 0.04356 0.04466 0.04605 0.04738 Eigenvalues --- 0.04930 0.05344 0.05385 0.05435 0.08055 Eigenvalues --- 0.10647 0.12068 0.12360 0.12647 0.12961 Eigenvalues --- 0.13873 0.15233 0.15484 0.15743 0.16455 Eigenvalues --- 0.18370 0.19032 0.23538 0.28096 0.28759 Eigenvalues --- 0.29180 0.31872 0.32945 0.33329 0.33969 Eigenvalues --- 0.34093 0.34194 0.34370 0.34615 0.34757 Eigenvalues --- 0.34827 0.35041 0.35354 0.357361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.75396385D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94451 0.05549 Iteration 1 RMS(Cart)= 0.00020426 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89907 0.00000 0.00003 -0.00002 0.00001 2.89907 R2 2.06621 -0.00000 0.00000 -0.00001 -0.00001 2.06620 R3 2.06667 0.00001 -0.00001 0.00004 0.00003 2.06670 R4 2.06822 -0.00001 0.00000 -0.00002 -0.00002 2.06820 R5 2.95007 0.00000 0.00002 -0.00001 0.00002 2.95009 R6 2.90141 0.00001 0.00001 0.00002 0.00003 2.90144 R7 2.07039 0.00000 -0.00002 0.00002 0.00000 2.07039 R8 2.89466 0.00000 0.00001 -0.00001 0.00000 2.89466 R9 2.06729 -0.00002 -0.00002 -0.00003 -0.00004 2.06725 R10 2.07027 -0.00000 0.00002 -0.00004 -0.00002 2.07025 R11 2.06523 0.00001 0.00000 0.00003 0.00003 2.06525 R12 2.06569 -0.00000 -0.00001 -0.00000 -0.00001 2.06569 R13 2.06258 -0.00000 -0.00000 -0.00000 -0.00001 2.06257 R14 2.06577 -0.00000 -0.00000 -0.00001 -0.00001 2.06575 R15 2.06717 0.00000 0.00001 -0.00000 0.00000 2.06717 R16 2.06252 0.00000 -0.00000 0.00002 0.00002 2.06254 A1 1.94618 0.00000 0.00002 0.00001 0.00003 1.94621 A2 1.94632 0.00000 0.00002 -0.00004 -0.00002 1.94630 A3 1.92787 -0.00000 -0.00002 0.00002 0.00000 1.92787 A4 1.88049 -0.00000 0.00000 -0.00004 -0.00004 1.88046 A5 1.88183 0.00000 -0.00003 0.00009 0.00006 1.88189 A6 1.87836 -0.00000 -0.00000 -0.00004 -0.00004 1.87832 A7 1.92449 -0.00035 -0.00003 -0.00002 -0.00005 1.92444 A8 1.90801 0.00120 -0.00004 0.00007 0.00003 1.90805 A9 1.88312 -0.00091 0.00003 -0.00005 -0.00003 1.88309 A10 1.99887 -0.00004 -0.00004 0.00008 0.00004 1.99891 A11 1.88029 0.00000 0.00006 -0.00004 0.00003 1.88031 A12 1.86467 0.00001 0.00003 -0.00006 -0.00003 1.86464 A13 2.05220 0.00001 0.00003 -0.00005 -0.00002 2.05217 A14 1.89796 0.00004 0.00007 -0.00005 0.00002 1.89797 A15 1.88734 -0.00003 -0.00005 0.00006 0.00000 1.88735 A16 1.90351 -0.00105 0.00005 -0.00008 -0.00003 1.90349 A17 1.87289 0.00106 -0.00010 0.00007 -0.00003 1.87286 A18 1.83818 -0.00001 -0.00001 0.00008 0.00007 1.83825 A19 1.92021 0.00000 -0.00001 0.00002 0.00001 1.92022 A20 1.95933 0.00000 0.00004 -0.00001 0.00003 1.95936 A21 1.95394 -0.00000 -0.00004 0.00003 -0.00000 1.95394 A22 1.87212 -0.00000 0.00000 -0.00005 -0.00005 1.87207 A23 1.87505 -0.00000 -0.00001 -0.00000 -0.00001 1.87504 A24 1.87930 0.00000 0.00001 0.00001 0.00002 1.87931 A25 1.92089 -0.00000 0.00000 -0.00002 -0.00002 1.92087 A26 1.94727 0.00001 -0.00002 0.00007 0.00005 1.94731 A27 1.96123 0.00000 0.00002 -0.00003 -0.00001 1.96123 A28 1.87298 0.00000 -0.00003 0.00007 0.00005 1.87302 A29 1.87618 -0.00000 0.00002 -0.00004 -0.00003 1.87616 A30 1.88166 -0.00001 0.00001 -0.00005 -0.00004 1.88162 D1 -3.05759 0.00043 0.00018 0.00039 0.00057 -3.05702 D2 1.01333 -0.00013 0.00028 0.00025 0.00053 1.01385 D3 -1.00835 -0.00029 0.00025 0.00030 0.00056 -1.00780 D4 -0.95455 0.00043 0.00021 0.00032 0.00053 -0.95402 D5 3.11637 -0.00013 0.00031 0.00018 0.00049 3.11686 D6 1.09469 -0.00029 0.00028 0.00023 0.00052 1.09521 D7 1.13339 0.00043 0.00021 0.00026 0.00047 1.13386 D8 -1.07888 -0.00014 0.00031 0.00012 0.00043 -1.07845 D9 -3.10056 -0.00029 0.00028 0.00017 0.00046 -3.10010 D10 -2.37364 -0.00268 0.00000 0.00000 -0.00000 -2.37365 D11 1.73660 -0.00129 -0.00015 0.00019 0.00004 1.73664 D12 -0.25091 -0.00129 -0.00015 0.00010 -0.00005 -0.25097 D13 -0.21310 -0.00140 -0.00010 0.00014 0.00003 -0.21307 D14 -2.38604 -0.00000 -0.00026 0.00033 0.00007 -2.38597 D15 1.90963 -0.00000 -0.00025 0.00024 -0.00002 1.90961 D16 1.85855 -0.00140 -0.00005 0.00009 0.00004 1.85859 D17 -0.31439 -0.00001 -0.00020 0.00028 0.00008 -0.31431 D18 -2.30191 -0.00001 -0.00020 0.00019 -0.00001 -2.30191 D19 -1.00209 0.00030 -0.00005 0.00023 0.00018 -1.00191 D20 1.07509 0.00030 -0.00009 0.00035 0.00026 1.07536 D21 -3.09233 0.00030 -0.00008 0.00032 0.00024 -3.09210 D22 3.11177 -0.00016 0.00005 0.00014 0.00019 3.11197 D23 -1.09423 -0.00016 0.00001 0.00026 0.00027 -1.09396 D24 1.02153 -0.00016 0.00002 0.00023 0.00025 1.02178 D25 1.03133 -0.00015 -0.00002 0.00018 0.00016 1.03149 D26 3.10852 -0.00014 -0.00007 0.00030 0.00023 3.10875 D27 -1.05891 -0.00014 -0.00006 0.00026 0.00021 -1.05870 D28 3.13401 0.00056 -0.00007 -0.00003 -0.00009 3.13392 D29 -1.06576 0.00056 -0.00004 -0.00008 -0.00012 -1.06588 D30 1.05039 0.00056 -0.00003 -0.00006 -0.00008 1.05031 D31 -0.97901 -0.00029 0.00009 -0.00021 -0.00011 -0.97912 D32 1.10441 -0.00029 0.00012 -0.00026 -0.00014 1.10426 D33 -3.06263 -0.00029 0.00013 -0.00024 -0.00010 -3.06273 D34 1.00384 -0.00027 0.00006 -0.00012 -0.00006 1.00379 D35 3.08726 -0.00027 0.00008 -0.00017 -0.00009 3.08717 D36 -1.07978 -0.00027 0.00010 -0.00015 -0.00005 -1.07982 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-2.647172D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5611 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5354 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5318 -DE/DX = 0.0 ! ! R9 R(3,11) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0915 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0939 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5077 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5159 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.4588 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7444 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8207 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6221 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2654 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 109.3212 -DE/DX = 0.0012 ! ! A9 A(1,2,17) 107.895 -DE/DX = -0.0009 ! ! A10 A(3,2,13) 114.5268 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.7325 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.8375 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.5821 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.745 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.1369 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.0633 -DE/DX = -0.001 ! ! A17 A(4,3,12) 107.3087 -DE/DX = 0.0011 ! ! A18 A(11,3,12) 105.3202 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0199 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2613 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9527 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2646 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4326 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6757 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.0586 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.5701 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.3704 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3136 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4973 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.8111 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.1871 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) 58.0594 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -57.7744 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -54.6915 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 178.5549 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 62.7212 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 64.9384 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -61.8151 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -177.6489 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -135.9998 -DE/DX = -0.0027 ! ! D11 D(1,2,3,11) 99.4999 -DE/DX = -0.0013 ! ! D12 D(1,2,3,12) -14.3763 -DE/DX = -0.0013 ! ! D13 D(13,2,3,4) -12.2098 -DE/DX = -0.0014 ! ! D14 D(13,2,3,11) -136.7102 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 109.4137 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 106.487 -DE/DX = -0.0014 ! ! D17 D(17,2,3,11) -18.0133 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -131.8895 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.4155 -DE/DX = 0.0003 ! ! D20 D(1,2,13,15) 61.5984 -DE/DX = 0.0003 ! ! D21 D(1,2,13,16) -177.1777 -DE/DX = 0.0003 ! ! D22 D(3,2,13,14) 178.2915 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -62.6946 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 58.5293 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 59.0911 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) 178.1051 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -60.671 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) 179.5658 -DE/DX = 0.0006 ! ! D29 D(2,3,4,6) -61.0634 -DE/DX = 0.0006 ! ! D30 D(2,3,4,7) 60.1832 -DE/DX = 0.0006 ! ! D31 D(11,3,4,5) -56.0929 -DE/DX = -0.0003 ! ! D32 D(11,3,4,6) 63.2778 -DE/DX = -0.0003 ! ! D33 D(11,3,4,7) -175.4756 -DE/DX = -0.0003 ! ! D34 D(12,3,4,5) 57.5161 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) 176.8868 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -61.8666 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00904485 RMS(Int)= 0.00630436 Iteration 2 RMS(Cart)= 0.00006024 RMS(Int)= 0.00630425 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630425 Iteration 1 RMS(Cart)= 0.00604917 RMS(Int)= 0.00421588 Iteration 2 RMS(Cart)= 0.00404548 RMS(Int)= 0.00465949 Iteration 3 RMS(Cart)= 0.00270531 RMS(Int)= 0.00536074 Iteration 4 RMS(Cart)= 0.00180905 RMS(Int)= 0.00594985 Iteration 5 RMS(Cart)= 0.00120969 RMS(Int)= 0.00638238 Iteration 6 RMS(Cart)= 0.00080890 RMS(Int)= 0.00668538 Iteration 7 RMS(Cart)= 0.00054090 RMS(Int)= 0.00689329 Iteration 8 RMS(Cart)= 0.00036168 RMS(Int)= 0.00703447 Iteration 9 RMS(Cart)= 0.00024185 RMS(Int)= 0.00712978 Iteration 10 RMS(Cart)= 0.00016172 RMS(Int)= 0.00719389 Iteration 11 RMS(Cart)= 0.00010814 RMS(Int)= 0.00723693 Iteration 12 RMS(Cart)= 0.00007231 RMS(Int)= 0.00726579 Iteration 13 RMS(Cart)= 0.00004835 RMS(Int)= 0.00728511 Iteration 14 RMS(Cart)= 0.00003233 RMS(Int)= 0.00729805 Iteration 15 RMS(Cart)= 0.00002162 RMS(Int)= 0.00730671 Iteration 16 RMS(Cart)= 0.00001446 RMS(Int)= 0.00731250 Iteration 17 RMS(Cart)= 0.00000967 RMS(Int)= 0.00731637 Iteration 18 RMS(Cart)= 0.00000646 RMS(Int)= 0.00731896 Iteration 19 RMS(Cart)= 0.00000432 RMS(Int)= 0.00732070 Iteration 20 RMS(Cart)= 0.00000289 RMS(Int)= 0.00732186 Iteration 21 RMS(Cart)= 0.00000193 RMS(Int)= 0.00732263 Iteration 22 RMS(Cart)= 0.00000129 RMS(Int)= 0.00732315 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00732350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406688 -1.384862 0.093720 2 6 0 0.159652 -0.099459 0.710733 3 6 0 1.716817 -0.167449 0.798609 4 6 0 2.369097 0.220371 2.129295 5 1 0 3.453984 0.107348 2.061150 6 1 0 2.167745 1.259675 2.401885 7 1 0 2.025624 -0.410379 2.951243 8 1 0 -1.489766 -1.321094 -0.041871 9 1 0 0.039858 -1.591475 -0.883029 10 1 0 -0.200032 -2.243089 0.740730 11 1 0 2.140008 0.417899 -0.022970 12 1 0 2.025017 -1.201131 0.607008 13 6 0 -0.547359 0.118755 2.056065 14 1 0 -1.628393 0.180323 1.905847 15 1 0 -0.361255 -0.708579 2.747084 16 1 0 -0.231200 1.041036 2.546691 17 1 0 -0.101676 0.752492 0.073366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534180 0.000000 3 C 2.547202 1.561124 0.000000 4 C 3.798068 2.645043 1.531861 0.000000 5 H 4.582823 3.566374 2.165011 1.092886 0.000000 6 H 4.353034 2.956294 2.193288 1.093161 1.760218 7 H 3.877009 2.932304 2.188198 1.091521 1.760829 8 H 1.093393 2.186180 3.509911 4.688379 5.559120 9 H 1.093678 2.186445 2.769106 4.216898 4.817722 10 H 1.094478 2.173804 2.825941 3.820624 4.540914 11 H 3.122375 2.174348 1.093945 2.173417 2.483250 12 H 2.492070 2.168878 1.095535 2.111022 2.422518 13 C 2.476177 1.535382 2.605686 2.919144 4.001363 14 H 2.688154 2.168796 3.540812 4.003930 5.085273 15 H 2.738570 2.188400 2.899614 2.949480 3.961350 16 H 3.454395 2.196414 2.882880 2.758488 3.832507 17 H 2.159104 1.095605 2.163143 3.258023 4.124344 6 7 8 9 10 6 H 0.000000 7 H 1.763823 0.000000 8 H 5.099970 4.705965 0.000000 9 H 4.842274 4.476594 1.766467 0.000000 10 H 4.542593 3.633007 1.768037 1.765996 0.000000 11 H 2.566958 3.089509 4.024887 3.031158 3.624898 12 H 3.049183 2.474010 3.576190 2.512655 2.460570 13 C 2.965312 2.775170 2.713417 3.450795 2.725628 14 H 3.977652 3.846248 2.463143 3.701373 3.044772 15 H 3.223201 2.414083 3.070339 3.757409 2.531041 16 H 2.413236 2.713581 3.723479 4.332040 3.748058 17 H 3.290821 3.762958 2.497966 2.535529 3.070595 11 12 13 14 15 11 H 0.000000 12 H 1.741078 0.000000 13 C 3.410838 3.234036 0.000000 14 H 4.240003 4.116164 1.093156 0.000000 15 H 3.898521 3.242966 1.093903 1.761665 0.000000 16 H 3.551631 3.725614 1.091454 1.761719 1.765849 17 H 2.268563 2.936706 2.128697 2.452800 3.057921 16 17 16 H 0.000000 17 H 2.493466 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 7.0658020 3.4632849 2.6495702 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5185389988 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.53D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003250 0.004682 -0.006463 Rot= 1.000000 0.000475 0.000249 0.000380 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.825554365 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001651219 0.001917014 -0.006436169 2 6 -0.001894270 -0.002293355 0.006805789 3 6 -0.000753830 -0.008030458 0.001558594 4 6 0.000541846 0.006053362 -0.001793869 5 1 -0.000002079 0.000011064 -0.000024832 6 1 0.000212344 0.000044386 0.000416932 7 1 -0.000148924 -0.000075649 -0.000458198 8 1 0.000132872 0.000065295 -0.000013903 9 1 -0.000169749 -0.000484229 -0.000250904 10 1 0.000177690 0.000421587 0.000055363 11 1 0.001006055 0.000946936 0.001749301 12 1 -0.000890755 -0.000248898 -0.002231042 13 6 0.000836773 0.002761369 0.001397539 14 1 0.000135520 0.000074705 -0.000048837 15 1 -0.000003780 0.000134971 -0.000180861 16 1 -0.000174811 0.000161549 0.000464269 17 1 -0.000656121 -0.001459647 -0.001009173 ------------------------------------------------------------------- Cartesian Forces: Max 0.008030458 RMS 0.002154167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005543854 RMS 0.001286719 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 58 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00267 0.00310 0.00359 0.01329 0.03812 Eigenvalues --- 0.04164 0.04344 0.04447 0.04605 0.04734 Eigenvalues --- 0.04931 0.05344 0.05388 0.05434 0.08056 Eigenvalues --- 0.10670 0.12067 0.12361 0.12645 0.12970 Eigenvalues --- 0.13857 0.15228 0.15487 0.15744 0.16454 Eigenvalues --- 0.18384 0.19010 0.23529 0.28099 0.28758 Eigenvalues --- 0.29183 0.31873 0.32949 0.33328 0.33969 Eigenvalues --- 0.34090 0.34191 0.34370 0.34617 0.34759 Eigenvalues --- 0.34823 0.35040 0.35356 0.357281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.12868465D-04 EMin= 2.67155009D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02616539 RMS(Int)= 0.00044085 Iteration 2 RMS(Cart)= 0.00047167 RMS(Int)= 0.00009969 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009969 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89918 0.00040 0.00000 -0.00021 -0.00021 2.89897 R2 2.06621 -0.00013 0.00000 -0.00005 -0.00005 2.06617 R3 2.06675 0.00025 0.00000 -0.00002 -0.00002 2.06673 R4 2.06826 -0.00026 0.00000 0.00006 0.00006 2.06833 R5 2.95010 -0.00002 0.00000 0.00356 0.00356 2.95365 R6 2.90145 0.00151 0.00000 0.00008 0.00008 2.90153 R7 2.07039 -0.00039 0.00000 -0.00024 -0.00024 2.07015 R8 2.89480 0.00017 0.00000 0.00017 0.00017 2.89497 R9 2.06726 -0.00042 0.00000 -0.00038 -0.00038 2.06687 R10 2.07026 0.00038 0.00000 -0.00071 -0.00071 2.06955 R11 2.06525 -0.00000 0.00000 0.00018 0.00018 2.06544 R12 2.06577 0.00011 0.00000 -0.00060 -0.00060 2.06517 R13 2.06267 -0.00025 0.00000 0.00015 0.00015 2.06282 R14 2.06577 -0.00012 0.00000 -0.00011 -0.00011 2.06566 R15 2.06718 -0.00022 0.00000 -0.00041 -0.00041 2.06676 R16 2.06255 0.00030 0.00000 0.00022 0.00022 2.06277 A1 1.94623 -0.00012 0.00000 0.00012 0.00012 1.94634 A2 1.94630 0.00087 0.00000 -0.00080 -0.00080 1.94549 A3 1.92787 -0.00067 0.00000 0.00079 0.00079 1.92867 A4 1.88043 -0.00027 0.00000 0.00009 0.00009 1.88053 A5 1.88187 0.00028 0.00000 0.00010 0.00010 1.88197 A6 1.87835 -0.00010 0.00000 -0.00030 -0.00030 1.87805 A7 1.93303 -0.00217 0.00000 -0.00680 -0.00713 1.92589 A8 1.87705 0.00527 0.00000 0.03284 0.03290 1.90995 A9 1.90657 -0.00244 0.00000 -0.02623 -0.02628 1.88029 A10 2.00003 -0.00139 0.00000 0.00186 0.00173 2.00177 A11 1.88024 0.00124 0.00000 -0.00159 -0.00180 1.87844 A12 1.86438 -0.00064 0.00000 -0.00211 -0.00185 1.86254 A13 2.05172 0.00035 0.00000 0.00168 0.00147 2.05319 A14 1.89683 0.00123 0.00000 0.00188 0.00166 1.89849 A15 1.88795 -0.00133 0.00000 0.00059 0.00035 1.88829 A16 1.93072 -0.00328 0.00000 -0.03039 -0.03035 1.90037 A17 1.84524 0.00315 0.00000 0.02814 0.02815 1.87339 A18 1.83868 -0.00009 0.00000 -0.00060 -0.00035 1.83833 A19 1.92021 -0.00004 0.00000 -0.00048 -0.00048 1.91973 A20 1.95938 0.00081 0.00000 0.00041 0.00041 1.95979 A21 1.95395 -0.00074 0.00000 0.00070 0.00070 1.95465 A22 1.87205 -0.00024 0.00000 -0.00021 -0.00021 1.87184 A23 1.87503 0.00024 0.00000 -0.00048 -0.00048 1.87455 A24 1.87933 -0.00002 0.00000 -0.00001 -0.00001 1.87932 A25 1.92087 -0.00018 0.00000 -0.00067 -0.00067 1.92021 A26 1.94731 -0.00019 0.00000 0.00158 0.00158 1.94889 A27 1.96122 0.00066 0.00000 -0.00048 -0.00048 1.96074 A28 1.87302 0.00010 0.00000 0.00033 0.00033 1.87335 A29 1.87615 -0.00022 0.00000 -0.00048 -0.00049 1.87567 A30 1.88162 -0.00020 0.00000 -0.00031 -0.00031 1.88132 D1 -3.06825 0.00048 0.00000 0.00951 0.00944 -3.05881 D2 1.01728 0.00000 0.00000 -0.01120 -0.01131 1.00597 D3 -1.00002 -0.00081 0.00000 -0.01282 -0.01265 -1.01267 D4 -0.96527 0.00065 0.00000 0.00915 0.00909 -0.95618 D5 3.12027 0.00017 0.00000 -0.01156 -0.01167 3.10860 D6 1.10297 -0.00064 0.00000 -0.01318 -0.01300 1.08996 D7 1.12264 0.00065 0.00000 0.00877 0.00871 1.13135 D8 -1.07501 0.00017 0.00000 -0.01193 -0.01205 -1.08706 D9 -3.09231 -0.00064 0.00000 -0.01355 -0.01338 -3.10569 D10 -2.30384 -0.00554 0.00000 0.00000 0.00001 -2.30383 D11 1.77032 -0.00238 0.00000 0.03912 0.03917 1.80949 D12 -0.21751 -0.00222 0.00000 0.03855 0.03855 -0.17896 D13 -0.17677 -0.00128 0.00000 0.03946 0.03938 -0.13739 D14 -2.38580 0.00188 0.00000 0.07858 0.07854 -2.30726 D15 1.90955 0.00205 0.00000 0.07801 0.07793 1.98748 D16 1.89521 -0.00208 0.00000 0.03684 0.03686 1.93207 D17 -0.31382 0.00108 0.00000 0.07596 0.07602 -0.23779 D18 -2.30165 0.00125 0.00000 0.07539 0.07541 -2.22624 D19 -1.00976 0.00028 0.00000 0.00428 0.00432 -1.00544 D20 1.06749 0.00018 0.00000 0.00527 0.00531 1.07280 D21 -3.09996 0.00025 0.00000 0.00566 0.00571 -3.09425 D22 3.11611 0.00003 0.00000 -0.01314 -0.01324 3.10288 D23 -1.08981 -0.00007 0.00000 -0.01215 -0.01225 -1.10207 D24 1.02592 -0.00000 0.00000 -0.01175 -0.01186 1.01407 D25 1.03522 -0.00024 0.00000 -0.01080 -0.01074 1.02448 D26 3.11248 -0.00035 0.00000 -0.00982 -0.00976 3.10273 D27 -1.05497 -0.00027 0.00000 -0.00942 -0.00936 -1.06433 D28 3.11935 0.00052 0.00000 0.00846 0.00846 3.12781 D29 -1.08048 0.00071 0.00000 0.00813 0.00813 -1.07234 D30 1.03575 0.00072 0.00000 0.00893 0.00893 1.04468 D31 -0.97141 -0.00045 0.00000 -0.01519 -0.01505 -0.98645 D32 1.11195 -0.00026 0.00000 -0.01552 -0.01537 1.09658 D33 -3.05501 -0.00025 0.00000 -0.01472 -0.01457 -3.06958 D34 1.01064 -0.00042 0.00000 -0.01521 -0.01536 0.99529 D35 3.09400 -0.00024 0.00000 -0.01553 -0.01568 3.07832 D36 -1.07295 -0.00022 0.00000 -0.01474 -0.01488 -1.08784 Item Value Threshold Converged? Maximum Force 0.002817 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.092393 0.001800 NO RMS Displacement 0.026130 0.001200 NO Predicted change in Energy=-3.696634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399872 -1.398005 0.091520 2 6 0 0.151445 -0.112151 0.720799 3 6 0 1.711247 -0.171870 0.801047 4 6 0 2.369336 0.205169 2.132074 5 1 0 3.455036 0.106979 2.053191 6 1 0 2.157508 1.237505 2.421415 7 1 0 2.041426 -0.441678 2.947948 8 1 0 -1.482557 -1.342703 -0.050567 9 1 0 0.054799 -1.593168 -0.883822 10 1 0 -0.189655 -2.259497 0.733078 11 1 0 2.128797 0.456525 0.009185 12 1 0 2.027288 -1.191905 0.558116 13 6 0 -0.550614 0.141670 2.062520 14 1 0 -1.631375 0.207867 1.912726 15 1 0 -0.369191 -0.669799 2.772977 16 1 0 -0.227014 1.073246 2.530467 17 1 0 -0.115173 0.722196 0.062884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534068 0.000000 3 C 2.542372 1.563007 0.000000 4 C 3.795068 2.647911 1.531951 0.000000 5 H 4.579677 3.568894 2.164814 1.092981 0.000000 6 H 4.349082 2.956003 2.193417 1.092843 1.759903 7 H 3.877328 2.939525 2.188835 1.091598 1.760656 8 H 1.093369 2.186145 3.506634 4.690087 5.559425 9 H 1.093666 2.185763 2.757297 4.205559 4.803972 10 H 1.094512 2.174304 2.824223 3.818404 4.541660 11 H 3.136913 2.177087 1.093743 2.151209 2.461514 12 H 2.480180 2.170513 1.095157 2.132173 2.441478 13 C 2.505627 1.535424 2.608762 2.921469 4.005811 14 H 2.722539 2.168305 3.543042 4.006720 5.089350 15 H 2.778748 2.189399 2.909410 2.945481 3.968146 16 H 3.476410 2.196200 2.880636 2.766461 3.836529 17 H 2.139422 1.095477 2.163342 3.274393 4.133546 6 7 8 9 10 6 H 0.000000 7 H 1.763623 0.000000 8 H 5.100808 4.713958 0.000000 9 H 4.833082 4.467110 1.766497 0.000000 10 H 4.537475 3.631506 1.768109 1.765819 0.000000 11 H 2.535667 3.074204 4.035179 3.049617 3.643627 12 H 3.064454 2.504863 3.565424 2.476067 2.466820 13 C 2.943397 2.800526 2.745364 3.472336 2.768270 14 H 3.959109 3.870795 2.506180 3.729288 3.091604 15 H 3.185217 2.427700 3.108825 3.795333 2.592405 16 H 2.392659 2.759547 3.751658 4.341261 3.786711 17 H 3.315613 3.785381 2.479198 2.507200 3.056992 11 12 13 14 15 11 H 0.000000 12 H 1.740388 0.000000 13 C 3.390363 3.269134 0.000000 14 H 4.221870 4.144894 1.093098 0.000000 15 H 3.891927 3.304742 1.093685 1.761658 0.000000 16 H 3.505289 3.755390 1.091569 1.761452 1.765568 17 H 2.260280 2.915335 2.127243 2.446491 3.057250 16 17 16 H 0.000000 17 H 2.494937 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9793216 3.4724665 2.6416133 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3228350508 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.47D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000165 -0.007485 0.002503 Rot= 0.999999 0.001058 0.000319 0.000940 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825922531 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213355 0.000970295 -0.002308444 2 6 -0.000106465 -0.000298359 0.002643309 3 6 -0.000258778 -0.003183616 0.000536488 4 6 0.000206965 0.002457125 -0.000725825 5 1 -0.000050113 -0.000019658 -0.000001556 6 1 -0.000035978 -0.000006261 -0.000003629 7 1 -0.000008735 -0.000012805 0.000016441 8 1 -0.000036467 -0.000023147 0.000047672 9 1 -0.000038002 0.000031265 0.000049458 10 1 -0.000023223 -0.000040002 0.000016926 11 1 0.000017719 0.000086995 -0.000029569 12 1 -0.000006773 -0.000006824 -0.000134418 13 6 0.000109154 0.000153219 -0.000012689 14 1 -0.000023349 -0.000018394 0.000008935 15 1 -0.000010298 -0.000025346 -0.000030718 16 1 0.000006329 -0.000009867 -0.000015593 17 1 0.000044659 -0.000054620 -0.000056788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183616 RMS 0.000774477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002147654 RMS 0.000413869 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 58 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-04 DEPred=-3.70D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.0735D+00 5.7562D-01 Trust test= 9.96D-01 RLast= 1.92D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00310 0.00359 0.01330 0.03819 Eigenvalues --- 0.04146 0.04356 0.04469 0.04604 0.04735 Eigenvalues --- 0.04929 0.05341 0.05385 0.05440 0.08055 Eigenvalues --- 0.10608 0.12068 0.12360 0.12644 0.12966 Eigenvalues --- 0.13886 0.15247 0.15484 0.15745 0.16453 Eigenvalues --- 0.18404 0.19034 0.23537 0.28131 0.28692 Eigenvalues --- 0.29179 0.31877 0.32950 0.33328 0.33969 Eigenvalues --- 0.34104 0.34193 0.34371 0.34615 0.34759 Eigenvalues --- 0.34825 0.35043 0.35367 0.357331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.34658991D-06 EMin= 2.67030699D-03 Quartic linear search produced a step of 0.03945. Iteration 1 RMS(Cart)= 0.00199783 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89897 0.00007 -0.00001 0.00017 0.00017 2.89913 R2 2.06617 0.00003 -0.00000 0.00008 0.00008 2.06625 R3 2.06673 -0.00007 -0.00000 -0.00024 -0.00024 2.06649 R4 2.06833 0.00004 0.00000 0.00014 0.00014 2.06847 R5 2.95365 -0.00013 0.00014 -0.00042 -0.00028 2.95337 R6 2.90153 -0.00007 0.00000 -0.00038 -0.00037 2.90116 R7 2.07015 -0.00002 -0.00001 0.00002 0.00001 2.07017 R8 2.89497 0.00002 0.00001 0.00005 0.00006 2.89502 R9 2.06687 0.00008 -0.00002 0.00030 0.00028 2.06716 R10 2.06955 0.00003 -0.00003 0.00008 0.00005 2.06960 R11 2.06544 -0.00005 0.00001 -0.00015 -0.00014 2.06530 R12 2.06517 -0.00000 -0.00002 -0.00002 -0.00004 2.06513 R13 2.06282 0.00002 0.00001 0.00008 0.00009 2.06291 R14 2.06566 0.00002 -0.00000 0.00006 0.00006 2.06572 R15 2.06676 -0.00000 -0.00002 0.00005 0.00003 2.06679 R16 2.06277 -0.00001 0.00001 -0.00009 -0.00008 2.06269 A1 1.94634 -0.00001 0.00000 -0.00022 -0.00021 1.94613 A2 1.94549 -0.00001 -0.00003 -0.00014 -0.00017 1.94533 A3 1.92867 0.00003 0.00003 0.00037 0.00040 1.92906 A4 1.88053 0.00001 0.00000 0.00026 0.00026 1.88079 A5 1.88197 -0.00004 0.00000 -0.00050 -0.00050 1.88147 A6 1.87805 0.00000 -0.00001 0.00023 0.00022 1.87827 A7 1.92589 -0.00020 -0.00028 0.00083 0.00053 1.92642 A8 1.90995 0.00101 0.00130 -0.00007 0.00123 1.91119 A9 1.88029 -0.00077 -0.00104 -0.00017 -0.00121 1.87908 A10 2.00177 -0.00015 0.00007 -0.00012 -0.00006 2.00171 A11 1.87844 -0.00000 -0.00007 -0.00072 -0.00080 1.87764 A12 1.86254 0.00004 -0.00007 0.00020 0.00014 1.86268 A13 2.05319 -0.00005 0.00006 -0.00015 -0.00010 2.05309 A14 1.89849 0.00004 0.00007 -0.00065 -0.00059 1.89789 A15 1.88829 -0.00003 0.00001 0.00049 0.00049 1.88878 A16 1.90037 -0.00082 -0.00120 0.00005 -0.00115 1.89922 A17 1.87339 0.00091 0.00111 0.00057 0.00168 1.87508 A18 1.83833 -0.00003 -0.00001 -0.00032 -0.00032 1.83802 A19 1.91973 -0.00001 -0.00002 0.00005 0.00003 1.91976 A20 1.95979 -0.00003 0.00002 -0.00052 -0.00051 1.95929 A21 1.95465 0.00000 0.00003 0.00023 0.00026 1.95492 A22 1.87184 0.00003 -0.00001 0.00038 0.00037 1.87221 A23 1.87455 0.00000 -0.00002 -0.00006 -0.00008 1.87446 A24 1.87932 0.00000 -0.00000 -0.00005 -0.00005 1.87927 A25 1.92021 0.00002 -0.00003 0.00020 0.00017 1.92038 A26 1.94889 -0.00004 0.00006 -0.00021 -0.00015 1.94874 A27 1.96074 -0.00001 -0.00002 -0.00010 -0.00011 1.96063 A28 1.87335 -0.00001 0.00001 -0.00026 -0.00025 1.87310 A29 1.87567 0.00001 -0.00002 0.00017 0.00015 1.87582 A30 1.88132 0.00003 -0.00001 0.00021 0.00020 1.88152 D1 -3.05881 0.00030 0.00037 -0.00400 -0.00363 -3.06244 D2 1.00597 -0.00010 -0.00045 -0.00440 -0.00485 1.00112 D3 -1.01267 -0.00026 -0.00050 -0.00451 -0.00500 -1.01767 D4 -0.95618 0.00030 0.00036 -0.00392 -0.00356 -0.95974 D5 3.10860 -0.00010 -0.00046 -0.00431 -0.00478 3.10382 D6 1.08996 -0.00026 -0.00051 -0.00442 -0.00493 1.08504 D7 1.13135 0.00033 0.00034 -0.00347 -0.00313 1.12822 D8 -1.08706 -0.00008 -0.00048 -0.00386 -0.00434 -1.09140 D9 -3.10569 -0.00024 -0.00053 -0.00398 -0.00450 -3.11019 D10 -2.30383 -0.00215 0.00000 0.00000 -0.00000 -2.30383 D11 1.80949 -0.00102 0.00155 0.00061 0.00216 1.81165 D12 -0.17896 -0.00099 0.00152 0.00106 0.00258 -0.17638 D13 -0.13739 -0.00107 0.00155 0.00049 0.00204 -0.13536 D14 -2.30726 0.00006 0.00310 0.00110 0.00420 -2.30306 D15 1.98748 0.00009 0.00307 0.00155 0.00462 1.99210 D16 1.93207 -0.00111 0.00145 0.00017 0.00162 1.93369 D17 -0.23779 0.00002 0.00300 0.00078 0.00378 -0.23401 D18 -2.22624 0.00005 0.00297 0.00123 0.00420 -2.22204 D19 -1.00544 0.00027 0.00017 -0.00025 -0.00008 -1.00552 D20 1.07280 0.00026 0.00021 -0.00059 -0.00037 1.07243 D21 -3.09425 0.00026 0.00023 -0.00053 -0.00031 -3.09456 D22 3.10288 -0.00016 -0.00052 -0.00121 -0.00173 3.10114 D23 -1.10207 -0.00018 -0.00048 -0.00154 -0.00203 -1.10409 D24 1.01407 -0.00017 -0.00047 -0.00149 -0.00196 1.01210 D25 1.02448 -0.00009 -0.00042 -0.00037 -0.00079 1.02369 D26 3.10273 -0.00011 -0.00038 -0.00071 -0.00109 3.10164 D27 -1.06433 -0.00011 -0.00037 -0.00066 -0.00102 -1.06535 D28 3.12781 0.00045 0.00033 0.00078 0.00112 3.12893 D29 -1.07234 0.00047 0.00032 0.00096 0.00128 -1.07107 D30 1.04468 0.00046 0.00035 0.00068 0.00104 1.04572 D31 -0.98645 -0.00025 -0.00059 -0.00018 -0.00076 -0.98722 D32 1.09658 -0.00023 -0.00061 -0.00000 -0.00060 1.09597 D33 -3.06958 -0.00025 -0.00057 -0.00028 -0.00085 -3.07042 D34 0.99529 -0.00022 -0.00061 -0.00023 -0.00084 0.99444 D35 3.07832 -0.00020 -0.00062 -0.00006 -0.00068 3.07764 D36 -1.08784 -0.00022 -0.00059 -0.00033 -0.00093 -1.08876 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006687 0.001800 NO RMS Displacement 0.001998 0.001200 NO Predicted change in Energy=-1.196425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399935 -1.398849 0.091482 2 6 0 0.151680 -0.113169 0.721070 3 6 0 1.711344 -0.172397 0.801488 4 6 0 2.369021 0.204594 2.132767 5 1 0 3.454775 0.107911 2.053788 6 1 0 2.155414 1.236442 2.422451 7 1 0 2.042104 -0.443086 2.948439 8 1 0 -1.483178 -1.344552 -0.047029 9 1 0 0.052029 -1.591747 -0.885426 10 1 0 -0.187188 -2.261307 0.731033 11 1 0 2.128240 0.458298 0.010905 12 1 0 2.028427 -1.191486 0.555837 13 6 0 -0.550326 0.142897 2.062167 14 1 0 -1.631013 0.210382 1.912187 15 1 0 -0.370307 -0.668320 2.773293 16 1 0 -0.225405 1.074395 2.529253 17 1 0 -0.114250 0.720377 0.061851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534155 0.000000 3 C 2.542791 1.562858 0.000000 4 C 3.795390 2.647728 1.531981 0.000000 5 H 4.580366 3.568676 2.164805 1.092907 0.000000 6 H 4.348331 2.954843 2.193068 1.092821 1.760067 7 H 3.878045 2.940020 2.189080 1.091643 1.760579 8 H 1.093412 2.186102 3.506978 4.689435 5.559358 9 H 1.093540 2.185624 2.759268 4.207705 4.806922 10 H 1.094588 2.174725 2.823638 3.818341 4.541670 11 H 3.138017 2.176625 1.093892 2.150497 2.460861 12 H 2.481041 2.170771 1.095184 2.133483 2.442695 13 C 2.506630 1.535227 2.608423 2.920852 4.005262 14 H 2.723994 2.168281 3.542812 4.006116 5.088791 15 H 2.779687 2.189128 2.909849 2.945534 3.968813 16 H 3.477086 2.195912 2.879350 2.764924 3.834564 17 H 2.138600 1.095485 2.162614 3.274349 4.132900 6 7 8 9 10 6 H 0.000000 7 H 1.763610 0.000000 8 H 5.098942 4.713075 0.000000 9 H 4.833729 4.469714 1.766600 0.000000 10 H 4.536841 3.632156 1.767883 1.765921 0.000000 11 H 2.534127 3.073925 4.036826 3.052334 3.643630 12 H 3.065161 2.506957 3.566265 2.478629 2.466609 13 C 2.940522 2.801704 2.744344 3.472769 2.772000 14 H 3.956033 3.872031 2.505634 3.729201 3.096612 15 H 3.182841 2.429224 3.106443 3.797014 2.596529 16 H 2.388716 2.760446 3.751070 4.341120 3.789718 17 H 3.315136 3.786277 2.479870 2.504176 3.056725 11 12 13 14 15 11 H 0.000000 12 H 1.740316 0.000000 13 C 3.388490 3.271020 0.000000 14 H 4.219990 4.146857 1.093130 0.000000 15 H 3.891374 3.308283 1.093700 1.761534 0.000000 16 H 3.501613 3.756108 1.091528 1.761540 1.765675 17 H 2.258327 2.913813 2.127183 2.446305 3.057117 16 17 16 H 0.000000 17 H 2.495147 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9785141 3.4725174 2.6414120 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3209664129 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.46D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000470 -0.000681 -0.000069 Rot= 1.000000 0.000106 0.000075 0.000076 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.825923744 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153490 0.000932671 -0.002032221 2 6 -0.000140449 -0.000219655 0.002404929 3 6 -0.000136368 -0.002967445 0.000345406 4 6 0.000139832 0.002274450 -0.000703548 5 1 -0.000008070 -0.000002009 -0.000003035 6 1 0.000001016 -0.000007951 -0.000000222 7 1 -0.000010666 -0.000005746 0.000003098 8 1 -0.000006634 -0.000001707 0.000000873 9 1 -0.000001166 0.000002692 0.000002915 10 1 -0.000005587 -0.000005193 0.000001595 11 1 0.000001563 0.000005076 -0.000007851 12 1 0.000006954 0.000003188 -0.000005069 13 6 0.000010289 0.000012002 0.000002241 14 1 -0.000003099 -0.000003255 0.000001436 15 1 0.000002173 -0.000004756 -0.000006389 16 1 -0.000004751 -0.000005904 -0.000003486 17 1 0.000001473 -0.000006457 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967445 RMS 0.000707209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002007751 RMS 0.000385351 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 58 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-06 DEPred=-1.20D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.0735D+00 5.1228D-02 Trust test= 1.01D+00 RLast= 1.71D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00277 0.00304 0.00361 0.01307 0.03813 Eigenvalues --- 0.04140 0.04362 0.04464 0.04605 0.04728 Eigenvalues --- 0.04927 0.05311 0.05385 0.05439 0.08065 Eigenvalues --- 0.10639 0.12068 0.12360 0.12625 0.12966 Eigenvalues --- 0.13825 0.15250 0.15479 0.15724 0.16445 Eigenvalues --- 0.18404 0.19045 0.23537 0.28063 0.28738 Eigenvalues --- 0.29166 0.31884 0.32952 0.33325 0.33968 Eigenvalues --- 0.34041 0.34193 0.34370 0.34615 0.34747 Eigenvalues --- 0.34835 0.35035 0.35328 0.357301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.02248241D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97643 0.02357 Iteration 1 RMS(Cart)= 0.00021319 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89913 0.00000 -0.00000 0.00001 0.00001 2.89914 R2 2.06625 0.00001 -0.00000 0.00002 0.00002 2.06627 R3 2.06649 -0.00000 0.00001 -0.00002 -0.00001 2.06648 R4 2.06847 0.00000 -0.00000 0.00001 0.00001 2.06848 R5 2.95337 0.00000 0.00001 0.00000 0.00001 2.95338 R6 2.90116 -0.00001 0.00001 -0.00004 -0.00004 2.90112 R7 2.07017 -0.00000 -0.00000 -0.00001 -0.00001 2.07015 R8 2.89502 -0.00000 -0.00000 -0.00001 -0.00001 2.89501 R9 2.06716 0.00001 -0.00001 0.00004 0.00003 2.06719 R10 2.06960 0.00000 -0.00000 0.00000 0.00000 2.06960 R11 2.06530 -0.00001 0.00000 -0.00003 -0.00003 2.06527 R12 2.06513 -0.00001 0.00000 -0.00003 -0.00002 2.06511 R13 2.06291 0.00001 -0.00000 0.00003 0.00003 2.06293 R14 2.06572 0.00000 -0.00000 0.00001 0.00001 2.06572 R15 2.06679 -0.00000 -0.00000 -0.00000 -0.00000 2.06679 R16 2.06269 -0.00001 0.00000 -0.00002 -0.00002 2.06267 A1 1.94613 -0.00000 0.00001 -0.00003 -0.00003 1.94610 A2 1.94533 -0.00000 0.00000 -0.00002 -0.00001 1.94531 A3 1.92906 0.00001 -0.00001 0.00007 0.00006 1.92912 A4 1.88079 0.00000 -0.00001 0.00001 0.00000 1.88079 A5 1.88147 -0.00001 0.00001 -0.00007 -0.00006 1.88141 A6 1.87827 0.00000 -0.00001 0.00004 0.00003 1.87830 A7 1.92642 -0.00025 -0.00001 0.00004 0.00002 1.92645 A8 1.91119 0.00089 -0.00003 0.00007 0.00004 1.91122 A9 1.87908 -0.00068 0.00003 -0.00010 -0.00007 1.87901 A10 2.00171 -0.00004 0.00000 -0.00001 -0.00001 2.00170 A11 1.87764 -0.00000 0.00002 -0.00004 -0.00003 1.87762 A12 1.86268 0.00002 -0.00000 0.00005 0.00004 1.86272 A13 2.05309 0.00001 0.00000 0.00003 0.00003 2.05312 A14 1.89789 0.00003 0.00001 -0.00005 -0.00004 1.89786 A15 1.88878 -0.00002 -0.00001 0.00006 0.00005 1.88883 A16 1.89922 -0.00078 0.00003 -0.00004 -0.00001 1.89921 A17 1.87508 0.00079 -0.00004 0.00005 0.00001 1.87509 A18 1.83802 -0.00001 0.00001 -0.00006 -0.00005 1.83796 A19 1.91976 -0.00000 -0.00000 -0.00002 -0.00002 1.91974 A20 1.95929 0.00000 0.00001 0.00002 0.00003 1.95931 A21 1.95492 -0.00001 -0.00001 -0.00007 -0.00008 1.95484 A22 1.87221 0.00000 -0.00001 0.00006 0.00005 1.87226 A23 1.87446 0.00001 0.00000 0.00004 0.00004 1.87451 A24 1.87927 0.00000 0.00000 -0.00001 -0.00001 1.87926 A25 1.92038 0.00000 -0.00000 0.00003 0.00002 1.92040 A26 1.94874 -0.00001 0.00000 -0.00008 -0.00008 1.94866 A27 1.96063 0.00000 0.00000 0.00002 0.00002 1.96065 A28 1.87310 0.00000 0.00001 -0.00002 -0.00001 1.87309 A29 1.87582 -0.00000 -0.00000 0.00001 0.00001 1.87583 A30 1.88152 0.00001 -0.00000 0.00004 0.00004 1.88156 D1 -3.06244 0.00032 0.00009 0.00017 0.00025 -3.06219 D2 1.00112 -0.00010 0.00011 0.00011 0.00022 1.00134 D3 -1.01767 -0.00022 0.00012 0.00007 0.00019 -1.01747 D4 -0.95974 0.00032 0.00008 0.00014 0.00023 -0.95951 D5 3.10382 -0.00010 0.00011 0.00009 0.00020 3.10402 D6 1.08504 -0.00022 0.00012 0.00005 0.00017 1.08521 D7 1.12822 0.00032 0.00007 0.00023 0.00030 1.12852 D8 -1.09140 -0.00010 0.00010 0.00017 0.00027 -1.09113 D9 -3.11019 -0.00022 0.00011 0.00014 0.00024 -3.10995 D10 -2.30383 -0.00201 0.00000 0.00000 -0.00000 -2.30383 D11 1.81165 -0.00097 -0.00005 0.00007 0.00002 1.81167 D12 -0.17638 -0.00096 -0.00006 0.00014 0.00008 -0.17630 D13 -0.13536 -0.00105 -0.00005 0.00010 0.00006 -0.13530 D14 -2.30306 -0.00001 -0.00010 0.00018 0.00008 -2.30298 D15 1.99210 -0.00000 -0.00011 0.00024 0.00013 1.99223 D16 1.93369 -0.00105 -0.00004 0.00012 0.00009 1.93378 D17 -0.23401 -0.00001 -0.00009 0.00020 0.00011 -0.23391 D18 -2.22204 -0.00001 -0.00010 0.00026 0.00016 -2.22188 D19 -1.00552 0.00023 0.00000 0.00028 0.00029 -1.00523 D20 1.07243 0.00023 0.00001 0.00022 0.00023 1.07266 D21 -3.09456 0.00023 0.00001 0.00024 0.00024 -3.09431 D22 3.10114 -0.00012 0.00004 0.00019 0.00023 3.10138 D23 -1.10409 -0.00012 0.00005 0.00013 0.00018 -1.10391 D24 1.01210 -0.00012 0.00005 0.00015 0.00019 1.01230 D25 1.02369 -0.00011 0.00002 0.00022 0.00024 1.02393 D26 3.10164 -0.00011 0.00003 0.00017 0.00019 3.10183 D27 -1.06535 -0.00011 0.00002 0.00018 0.00020 -1.06515 D28 3.12893 0.00042 -0.00003 -0.00049 -0.00052 3.12841 D29 -1.07107 0.00042 -0.00003 -0.00042 -0.00045 -1.07152 D30 1.04572 0.00042 -0.00002 -0.00048 -0.00051 1.04521 D31 -0.98722 -0.00022 0.00002 -0.00057 -0.00055 -0.98777 D32 1.09597 -0.00021 0.00001 -0.00050 -0.00049 1.09549 D33 -3.07042 -0.00022 0.00002 -0.00056 -0.00054 -3.07096 D34 0.99444 -0.00021 0.00002 -0.00063 -0.00061 0.99383 D35 3.07764 -0.00021 0.00002 -0.00057 -0.00055 3.07708 D36 -1.08876 -0.00021 0.00002 -0.00062 -0.00060 -1.08937 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000820 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.104387D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5629 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5352 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0928 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0916 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0937 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5051 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4589 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.5271 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7613 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8001 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6167 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3759 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 109.5029 -DE/DX = 0.0009 ! ! A9 A(1,2,17) 107.6633 -DE/DX = -0.0007 ! ! A10 A(3,2,13) 114.6896 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.581 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.7235 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.6333 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7413 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.2194 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.8172 -DE/DX = -0.0008 ! ! A17 A(4,3,12) 107.4339 -DE/DX = 0.0008 ! ! A18 A(11,3,12) 105.3105 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.994 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2588 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0084 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2696 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3989 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6741 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.0296 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.6543 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.3357 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3209 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4764 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.8029 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.4651 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) 57.3598 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -58.3081 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -54.989 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 177.8359 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 62.168 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.6423 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -62.5328 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -178.2007 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -131.9998 -DE/DX = -0.002 ! ! D11 D(1,2,3,11) 103.7999 -DE/DX = -0.001 ! ! D12 D(1,2,3,12) -10.1056 -DE/DX = -0.001 ! ! D13 D(13,2,3,4) -7.7554 -DE/DX = -0.001 ! ! D14 D(13,2,3,11) -131.9558 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 114.1387 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 110.7923 -DE/DX = -0.0011 ! ! D17 D(17,2,3,11) -13.4081 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -127.3136 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.6119 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 61.4456 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -177.305 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) 177.6825 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -63.26 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 57.9893 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 58.6531 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) 177.7107 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -61.04 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) 179.2743 -DE/DX = 0.0004 ! ! D29 D(2,3,4,6) -61.3676 -DE/DX = 0.0004 ! ! D30 D(2,3,4,7) 59.9153 -DE/DX = 0.0004 ! ! D31 D(11,3,4,5) -56.5634 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 62.7947 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -175.9224 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 56.9774 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) 176.3355 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -62.3816 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00904795 RMS(Int)= 0.00630512 Iteration 2 RMS(Cart)= 0.00005929 RMS(Int)= 0.00630501 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630501 Iteration 1 RMS(Cart)= 0.00605314 RMS(Int)= 0.00421731 Iteration 2 RMS(Cart)= 0.00404926 RMS(Int)= 0.00466096 Iteration 3 RMS(Cart)= 0.00270851 RMS(Int)= 0.00536249 Iteration 4 RMS(Cart)= 0.00181160 RMS(Int)= 0.00595199 Iteration 5 RMS(Cart)= 0.00121166 RMS(Int)= 0.00638491 Iteration 6 RMS(Cart)= 0.00081038 RMS(Int)= 0.00668825 Iteration 7 RMS(Cart)= 0.00054200 RMS(Int)= 0.00689644 Iteration 8 RMS(Cart)= 0.00036249 RMS(Int)= 0.00703783 Iteration 9 RMS(Cart)= 0.00024244 RMS(Int)= 0.00713330 Iteration 10 RMS(Cart)= 0.00016214 RMS(Int)= 0.00719754 Iteration 11 RMS(Cart)= 0.00010844 RMS(Int)= 0.00724067 Iteration 12 RMS(Cart)= 0.00007253 RMS(Int)= 0.00726959 Iteration 13 RMS(Cart)= 0.00004850 RMS(Int)= 0.00728897 Iteration 14 RMS(Cart)= 0.00003244 RMS(Int)= 0.00730194 Iteration 15 RMS(Cart)= 0.00002170 RMS(Int)= 0.00731062 Iteration 16 RMS(Cart)= 0.00001451 RMS(Int)= 0.00731643 Iteration 17 RMS(Cart)= 0.00000970 RMS(Int)= 0.00732032 Iteration 18 RMS(Cart)= 0.00000649 RMS(Int)= 0.00732292 Iteration 19 RMS(Cart)= 0.00000434 RMS(Int)= 0.00732466 Iteration 20 RMS(Cart)= 0.00000290 RMS(Int)= 0.00732582 Iteration 21 RMS(Cart)= 0.00000194 RMS(Int)= 0.00732660 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00732712 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00732747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398278 -1.401404 0.114644 2 6 0 0.156581 -0.098310 0.704468 3 6 0 1.716550 -0.144590 0.787591 4 6 0 2.365936 0.186258 2.135184 5 1 0 3.451941 0.089146 2.060487 6 1 0 2.153003 1.208567 2.457486 7 1 0 2.031597 -0.487232 2.926677 8 1 0 -1.483303 -1.353952 -0.012087 9 1 0 0.042535 -1.617842 -0.862450 10 1 0 -0.175049 -2.246620 0.773419 11 1 0 2.128384 0.492691 -0.000385 12 1 0 2.043427 -1.159921 0.539211 13 6 0 -0.551593 0.147365 2.044248 14 1 0 -1.632716 0.201477 1.891924 15 1 0 -0.363012 -0.662433 2.754776 16 1 0 -0.239415 1.082288 2.513167 17 1 0 -0.115156 0.734891 0.047195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534215 0.000000 3 C 2.550478 1.562867 0.000000 4 C 3.774139 2.647484 1.532047 0.000000 5 H 4.564234 3.568378 2.164827 1.092894 0.000000 6 H 4.337037 2.960861 2.193187 1.092855 1.760099 7 H 3.827209 2.933454 2.189142 1.091711 1.760646 8 H 1.093431 2.186163 3.512990 4.669010 5.543891 9 H 1.093561 2.185685 2.774065 4.199854 4.804312 10 H 1.094625 2.174849 2.827875 3.772255 4.501934 11 H 3.159881 2.175800 1.093911 2.170480 2.482306 12 H 2.490079 2.171293 1.095189 2.112662 2.420405 13 C 2.479025 1.535213 2.609386 2.919205 4.003990 14 H 2.692915 2.168297 3.543571 4.006073 5.088691 15 H 2.741827 2.189058 2.909047 2.924265 3.949781 16 H 3.456426 2.195910 2.882471 2.780934 3.849332 17 H 2.156030 1.095479 2.162596 3.288846 4.146626 6 7 8 9 10 6 H 0.000000 7 H 1.763693 0.000000 8 H 5.088026 4.662838 0.000000 9 H 4.844031 4.426299 1.766618 0.000000 10 H 4.493798 3.549824 1.767881 1.766004 0.000000 11 H 2.560119 3.088253 4.056416 3.090028 3.661748 12 H 3.049839 2.480452 3.574829 2.485541 2.481412 13 C 2.934579 2.802546 2.711190 3.452223 2.736413 14 H 3.958000 3.869396 2.463116 3.701752 3.060886 15 H 3.149500 2.407155 3.064112 3.763190 2.543768 16 H 2.396396 2.791394 3.722826 4.331858 3.756660 17 H 3.343414 3.793883 2.497720 2.527385 3.069267 11 12 13 14 15 11 H 0.000000 12 H 1.740549 0.000000 13 C 3.388518 3.272348 0.000000 14 H 4.220369 4.146959 1.093141 0.000000 15 H 3.890022 3.308650 1.093703 1.761535 0.000000 16 H 3.503147 3.759704 1.091522 1.761551 1.765702 17 H 2.257077 2.914082 2.126943 2.447559 3.056950 16 17 16 H 0.000000 17 H 2.493420 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9899094 3.4733647 2.6638435 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4910799218 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.42D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003144 0.004723 -0.006228 Rot= 1.000000 0.000468 0.000241 0.000373 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.825203615 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001599838 0.001527011 -0.005759443 2 6 -0.001775387 -0.002082883 0.006137077 3 6 -0.000632175 -0.007166779 0.001055791 4 6 0.000359402 0.005359100 -0.001295492 5 1 -0.000006912 0.000009285 -0.000020334 6 1 0.000189648 0.000030875 0.000419470 7 1 -0.000155018 -0.000070548 -0.000452817 8 1 0.000135850 0.000065684 -0.000006247 9 1 -0.000160021 -0.000486082 -0.000236473 10 1 0.000167911 0.000415541 0.000053171 11 1 0.000974688 0.000888294 0.001807098 12 1 -0.000909957 -0.000165418 -0.002252964 13 6 0.000853050 0.002793509 0.001319490 14 1 0.000132586 0.000074639 -0.000048775 15 1 0.000007154 0.000123198 -0.000182878 16 1 -0.000164085 0.000181240 0.000460974 17 1 -0.000616570 -0.001496664 -0.000997648 ------------------------------------------------------------------- Cartesian Forces: Max 0.007166779 RMS 0.001944238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005007188 RMS 0.001179906 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 59 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00304 0.00361 0.01305 0.03806 Eigenvalues --- 0.04158 0.04350 0.04445 0.04604 0.04725 Eigenvalues --- 0.04929 0.05310 0.05388 0.05437 0.08066 Eigenvalues --- 0.10659 0.12067 0.12362 0.12624 0.12975 Eigenvalues --- 0.13810 0.15245 0.15482 0.15727 0.16444 Eigenvalues --- 0.18417 0.19026 0.23530 0.28064 0.28739 Eigenvalues --- 0.29168 0.31883 0.32957 0.33324 0.33968 Eigenvalues --- 0.34036 0.34191 0.34370 0.34617 0.34749 Eigenvalues --- 0.34831 0.35034 0.35330 0.357221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.31854238D-04 EMin= 2.76530503D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02640733 RMS(Int)= 0.00046258 Iteration 2 RMS(Cart)= 0.00049298 RMS(Int)= 0.00010450 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010450 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89925 0.00036 0.00000 -0.00001 -0.00001 2.89924 R2 2.06629 -0.00013 0.00000 0.00028 0.00028 2.06657 R3 2.06653 0.00024 0.00000 -0.00044 -0.00044 2.06609 R4 2.06854 -0.00025 0.00000 0.00039 0.00039 2.06893 R5 2.95339 -0.00018 0.00000 0.00280 0.00280 2.95620 R6 2.90113 0.00148 0.00000 -0.00067 -0.00067 2.90046 R7 2.07016 -0.00039 0.00000 -0.00044 -0.00044 2.06972 R8 2.89515 0.00013 0.00000 0.00002 0.00002 2.89517 R9 2.06719 -0.00042 0.00000 0.00024 0.00024 2.06743 R10 2.06961 0.00039 0.00000 -0.00047 -0.00047 2.06914 R11 2.06527 -0.00001 0.00000 -0.00029 -0.00029 2.06498 R12 2.06520 0.00011 0.00000 -0.00088 -0.00088 2.06432 R13 2.06304 -0.00024 0.00000 0.00055 0.00055 2.06359 R14 2.06574 -0.00012 0.00000 0.00006 0.00006 2.06580 R15 2.06680 -0.00021 0.00000 -0.00037 -0.00037 2.06642 R16 2.06268 0.00031 0.00000 -0.00013 -0.00013 2.06255 A1 1.94612 -0.00012 0.00000 -0.00034 -0.00034 1.94578 A2 1.94531 0.00086 0.00000 -0.00087 -0.00087 1.94444 A3 1.92912 -0.00067 0.00000 0.00172 0.00172 1.93084 A4 1.88077 -0.00026 0.00000 0.00042 0.00042 1.88119 A5 1.88139 0.00028 0.00000 -0.00124 -0.00124 1.88015 A6 1.87832 -0.00009 0.00000 0.00028 0.00028 1.87860 A7 1.93508 -0.00209 0.00000 -0.00627 -0.00661 1.92847 A8 1.88031 0.00501 0.00000 0.03370 0.03377 1.91408 A9 1.90248 -0.00221 0.00000 -0.02725 -0.02732 1.87515 A10 2.00287 -0.00145 0.00000 0.00070 0.00056 2.00343 A11 1.87761 0.00124 0.00000 -0.00219 -0.00241 1.87520 A12 1.86238 -0.00061 0.00000 -0.00094 -0.00067 1.86171 A13 2.05270 0.00021 0.00000 0.00145 0.00122 2.05392 A14 1.89676 0.00124 0.00000 0.00138 0.00114 1.89790 A15 1.88947 -0.00131 0.00000 0.00109 0.00082 1.89029 A16 1.92647 -0.00296 0.00000 -0.03055 -0.03051 1.89595 A17 1.84750 0.00292 0.00000 0.02911 0.02912 1.87662 A18 1.83834 -0.00009 0.00000 -0.00133 -0.00106 1.83728 A19 1.91972 -0.00003 0.00000 -0.00057 -0.00057 1.91915 A20 1.95933 0.00079 0.00000 0.00039 0.00039 1.95972 A21 1.95485 -0.00075 0.00000 -0.00028 -0.00029 1.95456 A22 1.87223 -0.00023 0.00000 0.00078 0.00078 1.87301 A23 1.87450 0.00024 0.00000 -0.00007 -0.00007 1.87443 A24 1.87927 -0.00002 0.00000 -0.00020 -0.00020 1.87906 A25 1.92041 -0.00017 0.00000 -0.00003 -0.00003 1.92037 A26 1.94865 -0.00020 0.00000 0.00019 0.00019 1.94884 A27 1.96065 0.00065 0.00000 -0.00029 -0.00029 1.96036 A28 1.87309 0.00011 0.00000 -0.00013 -0.00013 1.87296 A29 1.87583 -0.00021 0.00000 -0.00015 -0.00015 1.87568 A30 1.88156 -0.00020 0.00000 0.00041 0.00041 1.88197 D1 -3.07345 0.00035 0.00000 0.00903 0.00897 -3.06447 D2 1.00483 0.00006 0.00000 -0.01148 -0.01160 0.99323 D3 -1.00974 -0.00074 0.00000 -0.01423 -0.01404 -1.02378 D4 -0.97079 0.00052 0.00000 0.00874 0.00868 -0.96210 D5 3.10749 0.00023 0.00000 -0.01177 -0.01190 3.09560 D6 1.09292 -0.00057 0.00000 -0.01452 -0.01433 1.07859 D7 1.11728 0.00052 0.00000 0.00967 0.00961 1.12689 D8 -1.08763 0.00023 0.00000 -0.01084 -0.01097 -1.09860 D9 -3.10220 -0.00057 0.00000 -0.01359 -0.01341 -3.11561 D10 -2.23403 -0.00483 0.00000 0.00000 0.00001 -2.23402 D11 1.84531 -0.00202 0.00000 0.03991 0.03997 1.88527 D12 -0.14287 -0.00188 0.00000 0.04020 0.04020 -0.10267 D13 -0.09894 -0.00091 0.00000 0.04035 0.04027 -0.05867 D14 -2.30280 0.00190 0.00000 0.08026 0.08023 -2.22257 D15 1.99222 0.00205 0.00000 0.08055 0.08046 2.07268 D16 1.97042 -0.00170 0.00000 0.03806 0.03808 2.00851 D17 -0.23343 0.00111 0.00000 0.07797 0.07804 -0.15539 D18 -2.22161 0.00125 0.00000 0.07826 0.07827 -2.14333 D19 -1.01316 0.00020 0.00000 0.00824 0.00827 -1.00489 D20 1.06473 0.00009 0.00000 0.00817 0.00820 1.07293 D21 -3.10225 0.00016 0.00000 0.00864 0.00867 -3.09358 D22 3.10559 0.00007 0.00000 -0.01009 -0.01019 3.09539 D23 -1.09971 -0.00003 0.00000 -0.01016 -0.01026 -1.10997 D24 1.01650 0.00003 0.00000 -0.00969 -0.00979 1.00671 D25 1.02768 -0.00019 0.00000 -0.00711 -0.00704 1.02064 D26 3.10557 -0.00029 0.00000 -0.00717 -0.00711 3.09846 D27 -1.06140 -0.00023 0.00000 -0.00671 -0.00664 -1.06804 D28 3.11382 0.00038 0.00000 0.00610 0.00610 3.11992 D29 -1.08614 0.00057 0.00000 0.00695 0.00695 -1.07919 D30 1.03063 0.00058 0.00000 0.00676 0.00676 1.03739 D31 -0.98010 -0.00039 0.00000 -0.01845 -0.01830 -0.99839 D32 1.10313 -0.00019 0.00000 -0.01760 -0.01745 1.08568 D33 -3.06328 -0.00019 0.00000 -0.01779 -0.01764 -3.08092 D34 1.00075 -0.00034 0.00000 -0.01900 -0.01916 0.98159 D35 3.08398 -0.00015 0.00000 -0.01816 -0.01831 3.06566 D36 -1.08244 -0.00014 0.00000 -0.01835 -0.01851 -1.10094 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.093097 0.001800 NO RMS Displacement 0.026375 0.001200 NO Predicted change in Energy=-3.803830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391520 -1.414696 0.112420 2 6 0 0.148681 -0.111200 0.714814 3 6 0 1.710740 -0.148953 0.790566 4 6 0 2.365886 0.170995 2.138013 5 1 0 3.452133 0.086861 2.053958 6 1 0 2.143568 1.185661 2.476157 7 1 0 2.044817 -0.517484 2.922478 8 1 0 -1.476325 -1.375299 -0.020123 9 1 0 0.056931 -1.619255 -0.863496 10 1 0 -0.166154 -2.263949 0.765594 11 1 0 2.115842 0.530557 0.034870 12 1 0 2.045600 -1.147148 0.489947 13 6 0 -0.553706 0.170863 2.050061 14 1 0 -1.635086 0.226413 1.899864 15 1 0 -0.366820 -0.621823 2.779769 16 1 0 -0.235657 1.115750 2.494252 17 1 0 -0.127497 0.703088 0.036413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534209 0.000000 3 C 2.545877 1.564351 0.000000 4 C 3.771038 2.649741 1.532056 0.000000 5 H 4.560473 3.570061 2.164306 1.092739 0.000000 6 H 4.333103 2.960364 2.193115 1.092389 1.760101 7 H 3.825854 2.938398 2.189172 1.092004 1.760710 8 H 1.093582 2.186029 3.509776 4.670242 5.543413 9 H 1.093328 2.184883 2.762751 4.188714 4.790592 10 H 1.094832 2.176242 2.827820 3.771434 4.503132 11 H 3.174412 2.178050 1.094037 2.148259 2.461556 12 H 2.480658 2.173030 1.094942 2.134527 2.438698 13 C 2.508935 1.534859 2.610810 2.920916 4.006722 14 H 2.726656 2.167983 3.544855 4.008436 5.091466 15 H 2.782806 2.188725 2.914926 2.916863 3.951385 16 H 3.478588 2.195341 2.879320 2.790608 3.853865 17 H 2.135531 1.095247 2.161906 3.304059 4.154995 6 7 8 9 10 6 H 0.000000 7 H 1.763422 0.000000 8 H 5.088571 4.668318 0.000000 9 H 4.834759 4.415789 1.766824 0.000000 10 H 4.490062 3.548335 1.767370 1.766163 0.000000 11 H 2.527808 3.072737 4.066814 3.109320 3.681131 12 H 3.065392 2.512705 3.565976 2.451428 2.493007 13 C 2.913187 2.826173 2.743630 3.473646 2.779993 14 H 3.940875 3.891119 2.505402 3.729018 3.105838 15 H 3.108252 2.418108 3.104533 3.801029 2.606481 16 H 2.380321 2.837498 3.750555 4.340546 3.796769 17 H 3.367932 3.812888 2.478351 2.497424 3.055570 11 12 13 14 15 11 H 0.000000 12 H 1.739748 0.000000 13 C 3.364054 3.305677 0.000000 14 H 4.200020 4.173966 1.093173 0.000000 15 H 3.876347 3.367347 1.093505 1.761317 0.000000 16 H 3.452616 3.787095 1.091455 1.761425 1.765754 17 H 2.249965 2.889882 2.125957 2.443868 3.055924 16 17 16 H 0.000000 17 H 2.494586 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9072327 3.4831262 2.6566301 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3152827047 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.38D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000377 -0.007404 0.002545 Rot= 0.999999 0.001060 0.000320 0.000955 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825580739 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045162 0.000540744 -0.001295124 2 6 0.000079978 -0.000257787 0.001700309 3 6 -0.000070333 -0.002025635 -0.000064515 4 6 -0.000152836 0.001349938 -0.000322113 5 1 0.000085028 0.000019378 0.000034900 6 1 -0.000036572 0.000083513 0.000008170 7 1 0.000119860 0.000056991 -0.000019408 8 1 0.000067590 0.000015054 -0.000007828 9 1 0.000006397 -0.000013565 -0.000040117 10 1 0.000065781 0.000051956 -0.000045222 11 1 -0.000038502 0.000036466 0.000107261 12 1 -0.000088528 0.000010640 -0.000056098 13 6 -0.000068619 -0.000073096 -0.000025964 14 1 0.000031541 0.000027705 -0.000015246 15 1 -0.000013183 0.000046333 0.000058923 16 1 0.000051534 0.000078672 0.000048931 17 1 0.000006026 0.000052693 -0.000066862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025635 RMS 0.000466755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353971 RMS 0.000264751 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 59 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-04 DEPred=-3.80D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.0735D+00 5.9370D-01 Trust test= 9.91D-01 RLast= 1.98D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00306 0.00361 0.01305 0.03815 Eigenvalues --- 0.04136 0.04367 0.04474 0.04604 0.04730 Eigenvalues --- 0.04932 0.05310 0.05386 0.05441 0.08063 Eigenvalues --- 0.10579 0.12067 0.12360 0.12626 0.12973 Eigenvalues --- 0.13817 0.15279 0.15476 0.15723 0.16510 Eigenvalues --- 0.18410 0.19049 0.23534 0.28059 0.28641 Eigenvalues --- 0.29165 0.31883 0.32962 0.33326 0.33968 Eigenvalues --- 0.34036 0.34191 0.34369 0.34615 0.34743 Eigenvalues --- 0.34828 0.35028 0.35290 0.357231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.77671173D-06 EMin= 2.76707978D-03 Quartic linear search produced a step of 0.03668. Iteration 1 RMS(Cart)= 0.00321128 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89924 0.00001 -0.00000 -0.00002 -0.00002 2.89921 R2 2.06657 -0.00006 0.00001 -0.00020 -0.00019 2.06638 R3 2.06609 0.00004 -0.00002 0.00011 0.00009 2.06618 R4 2.06893 -0.00005 0.00001 -0.00013 -0.00011 2.06882 R5 2.95620 -0.00018 0.00010 -0.00056 -0.00045 2.95574 R6 2.90046 0.00007 -0.00002 0.00010 0.00008 2.90054 R7 2.06972 0.00008 -0.00002 0.00033 0.00031 2.07003 R8 2.89517 0.00006 0.00000 0.00015 0.00015 2.89532 R9 2.06743 -0.00007 0.00001 -0.00016 -0.00015 2.06728 R10 2.06914 -0.00002 -0.00002 -0.00011 -0.00013 2.06901 R11 2.06498 0.00008 -0.00001 0.00027 0.00026 2.06523 R12 2.06432 0.00009 -0.00003 0.00023 0.00020 2.06452 R13 2.06359 -0.00009 0.00002 -0.00023 -0.00021 2.06338 R14 2.06580 -0.00003 0.00000 -0.00009 -0.00009 2.06571 R15 2.06642 0.00000 -0.00001 0.00001 -0.00001 2.06642 R16 2.06255 0.00010 -0.00000 0.00030 0.00029 2.06284 A1 1.94578 -0.00000 -0.00001 0.00012 0.00011 1.94589 A2 1.94444 0.00002 -0.00003 -0.00016 -0.00019 1.94426 A3 1.93084 -0.00005 0.00006 -0.00018 -0.00012 1.93072 A4 1.88119 -0.00001 0.00002 -0.00004 -0.00003 1.88117 A5 1.88015 0.00005 -0.00005 0.00056 0.00051 1.88067 A6 1.87860 -0.00001 0.00001 -0.00029 -0.00028 1.87833 A7 1.92847 -0.00018 -0.00024 0.00037 0.00012 1.92859 A8 1.91408 0.00067 0.00124 -0.00002 0.00122 1.91530 A9 1.87515 -0.00046 -0.00100 0.00028 -0.00072 1.87443 A10 2.00343 -0.00007 0.00002 0.00038 0.00039 2.00382 A11 1.87520 0.00000 -0.00009 -0.00057 -0.00066 1.87454 A12 1.86171 -0.00001 -0.00002 -0.00049 -0.00050 1.86121 A13 2.05392 -0.00009 0.00004 -0.00060 -0.00057 2.05335 A14 1.89790 0.00004 0.00004 -0.00040 -0.00037 1.89753 A15 1.89029 -0.00003 0.00003 0.00017 0.00020 1.89048 A16 1.89595 -0.00052 -0.00112 -0.00019 -0.00131 1.89464 A17 1.87662 0.00062 0.00107 0.00061 0.00168 1.87829 A18 1.83728 0.00001 -0.00004 0.00056 0.00054 1.83781 A19 1.91915 0.00005 -0.00002 0.00031 0.00029 1.91945 A20 1.95972 -0.00007 0.00001 -0.00077 -0.00076 1.95897 A21 1.95456 0.00012 -0.00001 0.00117 0.00116 1.95572 A22 1.87301 -0.00001 0.00003 -0.00034 -0.00031 1.87270 A23 1.87443 -0.00008 -0.00000 -0.00054 -0.00054 1.87389 A24 1.87906 -0.00002 -0.00001 0.00011 0.00010 1.87916 A25 1.92037 -0.00003 -0.00000 -0.00019 -0.00019 1.92018 A26 1.94884 0.00011 0.00001 0.00098 0.00099 1.94982 A27 1.96036 -0.00004 -0.00001 -0.00047 -0.00048 1.95988 A28 1.87296 -0.00001 -0.00000 0.00026 0.00026 1.87322 A29 1.87568 0.00001 -0.00001 -0.00017 -0.00017 1.87551 A30 1.88197 -0.00005 0.00002 -0.00043 -0.00041 1.88156 D1 -3.06447 0.00021 0.00033 -0.00375 -0.00342 -3.06790 D2 0.99323 -0.00007 -0.00043 -0.00450 -0.00493 0.98830 D3 -1.02378 -0.00015 -0.00051 -0.00407 -0.00457 -1.02835 D4 -0.96210 0.00021 0.00032 -0.00383 -0.00351 -0.96562 D5 3.09560 -0.00007 -0.00044 -0.00458 -0.00502 3.09058 D6 1.07859 -0.00015 -0.00053 -0.00414 -0.00466 1.07393 D7 1.12689 0.00018 0.00035 -0.00441 -0.00406 1.12283 D8 -1.09860 -0.00010 -0.00040 -0.00516 -0.00557 -1.10417 D9 -3.11561 -0.00018 -0.00049 -0.00473 -0.00521 -3.12082 D10 -2.23402 -0.00135 0.00000 0.00000 -0.00000 -2.23402 D11 1.88527 -0.00061 0.00147 0.00107 0.00254 1.88781 D12 -0.10267 -0.00062 0.00147 0.00052 0.00200 -0.10067 D13 -0.05867 -0.00065 0.00148 0.00057 0.00204 -0.05663 D14 -2.22257 0.00009 0.00294 0.00164 0.00458 -2.21799 D15 2.07268 0.00008 0.00295 0.00109 0.00404 2.07671 D16 2.00851 -0.00071 0.00140 -0.00021 0.00119 2.00969 D17 -0.15539 0.00003 0.00286 0.00086 0.00372 -0.15167 D18 -2.14333 0.00002 0.00287 0.00031 0.00318 -2.14015 D19 -1.00489 0.00013 0.00030 -0.00238 -0.00208 -1.00697 D20 1.07293 0.00016 0.00030 -0.00155 -0.00125 1.07168 D21 -3.09358 0.00015 0.00032 -0.00174 -0.00142 -3.09499 D22 3.09539 -0.00013 -0.00037 -0.00315 -0.00353 3.09186 D23 -1.10997 -0.00009 -0.00038 -0.00232 -0.00270 -1.11267 D24 1.00671 -0.00010 -0.00036 -0.00251 -0.00287 1.00384 D25 1.02064 -0.00008 -0.00026 -0.00233 -0.00258 1.01806 D26 3.09846 -0.00004 -0.00026 -0.00150 -0.00175 3.09671 D27 -1.06804 -0.00005 -0.00024 -0.00168 -0.00192 -1.06997 D28 3.11992 0.00031 0.00022 0.00614 0.00636 3.12629 D29 -1.07919 0.00029 0.00025 0.00543 0.00568 -1.07351 D30 1.03739 0.00031 0.00025 0.00585 0.00610 1.04349 D31 -0.99839 -0.00015 -0.00067 0.00497 0.00430 -0.99409 D32 1.08568 -0.00017 -0.00064 0.00425 0.00362 1.08930 D33 -3.08092 -0.00015 -0.00065 0.00468 0.00404 -3.07688 D34 0.98159 -0.00008 -0.00070 0.00584 0.00513 0.98671 D35 3.06566 -0.00011 -0.00067 0.00512 0.00444 3.07010 D36 -1.10094 -0.00009 -0.00068 0.00555 0.00486 -1.09608 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.011080 0.001800 NO RMS Displacement 0.003211 0.001200 NO Predicted change in Energy=-1.856476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391528 -1.415570 0.112615 2 6 0 0.148996 -0.112259 0.715088 3 6 0 1.710821 -0.150129 0.790658 4 6 0 2.365379 0.169742 2.138499 5 1 0 3.452175 0.092072 2.053554 6 1 0 2.137705 1.182636 2.478727 7 1 0 2.049473 -0.521916 2.922111 8 1 0 -1.476676 -1.377371 -0.016584 9 1 0 0.054232 -1.618095 -0.865011 10 1 0 -0.162565 -2.265393 0.763694 11 1 0 2.115450 0.531450 0.036689 12 1 0 2.045869 -1.147557 0.487958 13 6 0 -0.553686 0.172456 2.049662 14 1 0 -1.634680 0.231344 1.898298 15 1 0 -0.369874 -0.619649 2.780777 16 1 0 -0.233156 1.117004 2.493168 17 1 0 -0.126505 0.701617 0.035652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534197 0.000000 3 C 2.545772 1.564111 0.000000 4 C 3.770671 2.649146 1.532136 0.000000 5 H 4.562267 3.569907 2.164690 1.092874 0.000000 6 H 4.329686 2.956710 2.192731 1.092495 1.760095 7 H 3.827581 2.941187 2.189978 1.091895 1.760383 8 H 1.093479 2.186015 3.509686 4.668975 5.544214 9 H 1.093376 2.184773 2.764136 4.190326 4.794654 10 H 1.094773 2.176101 2.825711 3.769678 4.504190 11 H 3.175152 2.177505 1.093957 2.147301 2.459193 12 H 2.480649 2.172914 1.094872 2.135801 2.442430 13 C 2.510035 1.534898 2.610966 2.920417 4.006669 14 H 2.728812 2.167844 3.544682 4.007738 5.091129 15 H 2.784430 2.189462 2.917245 2.918436 3.955182 16 H 3.479375 2.195153 2.878058 2.788455 3.850378 17 H 2.135098 1.095413 2.161313 3.303686 4.153363 6 7 8 9 10 6 H 0.000000 7 H 1.763483 0.000000 8 H 5.083696 4.669203 0.000000 9 H 4.833791 4.418697 1.766763 0.000000 10 H 4.485697 3.548463 1.767570 1.765976 0.000000 11 H 2.527466 3.072392 4.068145 3.111628 3.679703 12 H 3.066168 2.513273 3.565908 2.453273 2.490535 13 C 2.906569 2.831917 2.742855 3.474328 2.783846 14 H 3.933541 3.897253 2.505933 3.729439 3.112578 15 H 3.102808 2.425442 3.102319 3.803752 2.611528 16 H 2.371813 2.842612 3.750615 4.340591 3.799563 17 H 3.365507 3.816223 2.479493 2.494980 3.055241 11 12 13 14 15 11 H 0.000000 12 H 1.739985 0.000000 13 C 3.362324 3.307422 0.000000 14 H 4.197514 4.175747 1.093128 0.000000 15 H 3.877098 3.372169 1.093502 1.761446 0.000000 16 H 3.448639 3.787223 1.091608 1.761402 1.765609 17 H 2.248404 2.888466 2.125731 2.442376 3.056254 16 17 16 H 0.000000 17 H 2.494656 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9039331 3.4840832 2.6566560 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3133919634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.38D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000470 -0.000900 -0.000190 Rot= 1.000000 0.000135 0.000078 0.000133 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.825582521 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041334 0.000533009 -0.001215635 2 6 -0.000038406 -0.000114097 0.001491241 3 6 -0.000044732 -0.001830645 0.000065628 4 6 0.000032047 0.001378866 -0.000355529 5 1 0.000011218 0.000003980 0.000004357 6 1 0.000009476 0.000000695 -0.000001686 7 1 -0.000005153 -0.000000033 0.000000756 8 1 0.000010317 0.000002853 -0.000007087 9 1 0.000009249 0.000001104 -0.000010974 10 1 0.000006352 0.000008794 -0.000008249 11 1 -0.000014109 0.000001011 0.000013492 12 1 -0.000002536 0.000005191 0.000006202 13 6 -0.000022661 0.000007331 -0.000008065 14 1 0.000002717 -0.000001630 -0.000000314 15 1 0.000016017 -0.000000834 0.000014015 16 1 -0.000008359 -0.000000960 -0.000000412 17 1 -0.000002768 0.000005365 0.000012258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830645 RMS 0.000429107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001213460 RMS 0.000233016 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 59 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.78D-06 DEPred=-1.86D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.0735D+00 7.0883D-02 Trust test= 9.60D-01 RLast= 2.36D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00303 0.00320 0.00350 0.01265 0.03815 Eigenvalues --- 0.04124 0.04360 0.04451 0.04602 0.04716 Eigenvalues --- 0.04927 0.05255 0.05385 0.05443 0.08055 Eigenvalues --- 0.10611 0.12067 0.12359 0.12584 0.12972 Eigenvalues --- 0.13784 0.15281 0.15485 0.15731 0.16534 Eigenvalues --- 0.18412 0.19051 0.23505 0.28047 0.28541 Eigenvalues --- 0.29150 0.31842 0.32964 0.33323 0.33945 Eigenvalues --- 0.33969 0.34202 0.34363 0.34606 0.34685 Eigenvalues --- 0.34863 0.34993 0.35240 0.357001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11934013D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87558 0.12442 Iteration 1 RMS(Cart)= 0.00062196 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89921 0.00000 0.00000 -0.00001 -0.00000 2.89921 R2 2.06638 -0.00001 0.00002 -0.00006 -0.00003 2.06634 R3 2.06618 0.00001 -0.00001 0.00005 0.00004 2.06622 R4 2.06882 -0.00001 0.00001 -0.00005 -0.00003 2.06879 R5 2.95574 -0.00001 0.00006 -0.00014 -0.00008 2.95566 R6 2.90054 0.00001 -0.00001 0.00005 0.00005 2.90058 R7 2.07003 -0.00000 -0.00004 0.00004 0.00000 2.07003 R8 2.89532 -0.00000 -0.00002 0.00001 -0.00001 2.89531 R9 2.06728 -0.00001 0.00002 -0.00005 -0.00003 2.06725 R10 2.06901 -0.00001 0.00002 -0.00005 -0.00003 2.06897 R11 2.06523 0.00001 -0.00003 0.00007 0.00003 2.06527 R12 2.06452 -0.00000 -0.00002 0.00002 -0.00000 2.06451 R13 2.06338 0.00000 0.00003 -0.00003 0.00000 2.06338 R14 2.06571 -0.00000 0.00001 -0.00002 -0.00001 2.06570 R15 2.06642 0.00001 0.00000 0.00003 0.00003 2.06645 R16 2.06284 -0.00000 -0.00004 0.00004 0.00001 2.06285 A1 1.94589 0.00000 -0.00001 0.00002 0.00001 1.94589 A2 1.94426 -0.00001 0.00002 -0.00012 -0.00009 1.94416 A3 1.93072 -0.00000 0.00001 -0.00000 0.00001 1.93074 A4 1.88117 0.00000 0.00000 -0.00002 -0.00001 1.88115 A5 1.88067 0.00001 -0.00006 0.00018 0.00012 1.88079 A6 1.87833 0.00000 0.00003 -0.00007 -0.00003 1.87830 A7 1.92859 -0.00016 -0.00001 0.00007 0.00005 1.92864 A8 1.91530 0.00054 -0.00015 0.00023 0.00007 1.91538 A9 1.87443 -0.00041 0.00009 -0.00013 -0.00004 1.87439 A10 2.00382 -0.00002 -0.00005 0.00008 0.00003 2.00385 A11 1.87454 0.00000 0.00008 -0.00007 0.00001 1.87455 A12 1.86121 0.00000 0.00006 -0.00021 -0.00015 1.86106 A13 2.05335 -0.00000 0.00007 -0.00015 -0.00008 2.05327 A14 1.89753 0.00001 0.00005 -0.00009 -0.00005 1.89749 A15 1.89048 -0.00001 -0.00002 0.00003 0.00001 1.89049 A16 1.89464 -0.00047 0.00016 -0.00021 -0.00004 1.89460 A17 1.87829 0.00048 -0.00021 0.00028 0.00007 1.87836 A18 1.83781 0.00000 -0.00007 0.00017 0.00011 1.83792 A19 1.91945 0.00001 -0.00004 0.00009 0.00006 1.91950 A20 1.95897 0.00000 0.00009 -0.00011 -0.00001 1.95895 A21 1.95572 -0.00000 -0.00014 0.00015 0.00001 1.95573 A22 1.87270 -0.00001 0.00004 -0.00012 -0.00008 1.87262 A23 1.87389 0.00000 0.00007 -0.00006 0.00001 1.87390 A24 1.87916 0.00000 -0.00001 0.00002 0.00001 1.87918 A25 1.92018 -0.00000 0.00002 -0.00002 0.00000 1.92018 A26 1.94982 0.00000 -0.00012 0.00018 0.00006 1.94988 A27 1.95988 0.00000 0.00006 -0.00011 -0.00005 1.95983 A28 1.87322 0.00001 -0.00003 0.00013 0.00009 1.87331 A29 1.87551 -0.00000 0.00002 -0.00005 -0.00003 1.87548 A30 1.88156 -0.00001 0.00005 -0.00013 -0.00008 1.88149 D1 -3.06790 0.00020 0.00043 -0.00004 0.00038 -3.06752 D2 0.98830 -0.00006 0.00061 -0.00037 0.00024 0.98854 D3 -1.02835 -0.00012 0.00057 -0.00017 0.00040 -1.02795 D4 -0.96562 0.00020 0.00044 -0.00013 0.00031 -0.96531 D5 3.09058 -0.00007 0.00062 -0.00046 0.00017 3.09074 D6 1.07393 -0.00013 0.00058 -0.00025 0.00033 1.07425 D7 1.12283 0.00019 0.00051 -0.00029 0.00022 1.12304 D8 -1.10417 -0.00007 0.00069 -0.00061 0.00008 -1.10409 D9 -3.12082 -0.00013 0.00065 -0.00041 0.00024 -3.12058 D10 -2.23402 -0.00121 0.00000 0.00000 -0.00000 -2.23402 D11 1.88781 -0.00058 -0.00032 0.00047 0.00015 1.88796 D12 -0.10067 -0.00058 -0.00025 0.00029 0.00005 -0.10063 D13 -0.05663 -0.00063 -0.00025 0.00042 0.00017 -0.05646 D14 -2.21799 0.00000 -0.00057 0.00089 0.00032 -2.21767 D15 2.07671 -0.00000 -0.00050 0.00072 0.00021 2.07693 D16 2.00969 -0.00064 -0.00015 0.00016 0.00001 2.00970 D17 -0.15167 -0.00001 -0.00046 0.00063 0.00017 -0.15150 D18 -2.14015 -0.00001 -0.00040 0.00045 0.00006 -2.14009 D19 -1.00697 0.00014 0.00026 0.00128 0.00154 -1.00543 D20 1.07168 0.00015 0.00016 0.00154 0.00170 1.07338 D21 -3.09499 0.00015 0.00018 0.00143 0.00161 -3.09339 D22 3.09186 -0.00007 0.00044 0.00095 0.00138 3.09325 D23 -1.11267 -0.00007 0.00034 0.00121 0.00154 -1.11113 D24 1.00384 -0.00007 0.00036 0.00110 0.00145 1.00529 D25 1.01806 -0.00006 0.00032 0.00113 0.00145 1.01951 D26 3.09671 -0.00006 0.00022 0.00139 0.00161 3.09832 D27 -1.06997 -0.00006 0.00024 0.00128 0.00152 -1.06845 D28 3.12629 0.00025 -0.00079 0.00013 -0.00067 3.12562 D29 -1.07351 0.00025 -0.00071 -0.00003 -0.00074 -1.07425 D30 1.04349 0.00025 -0.00076 0.00003 -0.00072 1.04277 D31 -0.99409 -0.00013 -0.00054 -0.00029 -0.00082 -0.99491 D32 1.08930 -0.00014 -0.00045 -0.00044 -0.00090 1.08841 D33 -3.07688 -0.00014 -0.00050 -0.00038 -0.00088 -3.07776 D34 0.98671 -0.00012 -0.00064 -0.00005 -0.00068 0.98603 D35 3.07010 -0.00013 -0.00055 -0.00020 -0.00076 3.06935 D36 -1.09608 -0.00012 -0.00061 -0.00014 -0.00074 -1.09682 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002666 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-6.054578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391575 -1.415512 0.112532 2 6 0 0.149035 -0.112301 0.715138 3 6 0 1.710823 -0.150158 0.790620 4 6 0 2.365339 0.169566 2.138513 5 1 0 3.452129 0.091295 2.053815 6 1 0 2.138222 1.182665 2.478497 7 1 0 2.048884 -0.521752 2.922205 8 1 0 -1.476665 -1.377124 -0.016941 9 1 0 0.054401 -1.618001 -0.865027 10 1 0 -0.162794 -2.265395 0.763568 11 1 0 2.115348 0.531645 0.036824 12 1 0 2.045876 -1.147507 0.487735 13 6 0 -0.553631 0.172462 2.049738 14 1 0 -1.634732 0.229933 1.898638 15 1 0 -0.368557 -0.618827 2.781439 16 1 0 -0.234145 1.117742 2.492447 17 1 0 -0.126526 0.701650 0.035813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534194 0.000000 3 C 2.545781 1.564069 0.000000 4 C 3.770629 2.649047 1.532133 0.000000 5 H 4.562139 3.569865 2.164743 1.092892 0.000000 6 H 4.329918 2.956897 2.192719 1.092493 1.760055 7 H 3.827389 2.940786 2.189982 1.091896 1.760404 8 H 1.093461 2.186004 3.509654 4.668964 5.544122 9 H 1.093398 2.184722 2.763958 4.190118 4.794360 10 H 1.094755 2.176096 2.825845 3.769743 4.504042 11 H 3.175188 2.177422 1.093940 2.147252 2.459501 12 H 2.480680 2.172872 1.094854 2.135839 2.442291 13 C 2.510118 1.534922 2.610979 2.920321 4.006585 14 H 2.728205 2.167861 3.544702 4.007712 5.091116 15 H 2.785373 2.189536 2.916647 2.917037 3.953650 16 H 3.479390 2.195144 2.878660 2.789556 3.851572 17 H 2.135068 1.095415 2.161287 3.303612 4.153510 6 7 8 9 10 6 H 0.000000 7 H 1.763490 0.000000 8 H 5.084008 4.669019 0.000000 9 H 4.833756 4.418467 1.766758 0.000000 10 H 4.486065 3.548454 1.767619 1.765960 0.000000 11 H 2.527076 3.072374 4.068027 3.111562 3.679881 12 H 3.066165 2.513607 3.565910 2.453019 2.490779 13 C 2.906961 2.831293 2.743059 3.474380 2.783906 14 H 3.934352 3.896377 2.505406 3.729058 3.111534 15 H 3.101788 2.423481 3.103845 3.804466 2.612533 16 H 2.373296 2.843388 3.750365 4.340527 3.799963 17 H 3.365586 3.815807 2.479306 2.495001 3.055208 11 12 13 14 15 11 H 0.000000 12 H 1.740029 0.000000 13 C 3.362184 3.307508 0.000000 14 H 4.197676 4.175508 1.093121 0.000000 15 H 3.876375 3.371953 1.093516 1.761514 0.000000 16 H 3.448725 3.787970 1.091611 1.761380 1.765574 17 H 2.248311 2.888416 2.125642 2.442810 3.056257 16 17 16 H 0.000000 17 H 2.493946 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9037435 3.4842127 2.6566908 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3141268166 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.38D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000004 0.000034 0.000021 Rot= 1.000000 -0.000011 -0.000002 0.000010 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.825582577 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070963 0.000540088 -0.001233042 2 6 -0.000076371 -0.000093165 0.001490854 3 6 -0.000047188 -0.001812452 0.000085107 4 6 0.000051697 0.001376221 -0.000350361 5 1 0.000000451 0.000001221 0.000000775 6 1 -0.000001807 0.000000572 0.000001187 7 1 0.000003036 0.000000161 -0.000001400 8 1 0.000001501 -0.000001814 -0.000001464 9 1 0.000001607 0.000000526 -0.000000674 10 1 0.000000963 -0.000001468 -0.000000786 11 1 -0.000002670 -0.000003199 0.000001438 12 1 0.000003284 -0.000001252 0.000003667 13 6 -0.000004042 -0.000004780 -0.000000350 14 1 0.000000379 -0.000001925 0.000000240 15 1 -0.000001992 0.000000408 -0.000000645 16 1 0.000000883 -0.000000185 0.000001057 17 1 -0.000000695 0.000001043 0.000004398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812452 RMS 0.000428593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208614 RMS 0.000232034 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 59 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.54D-08 DEPred=-6.05D-08 R= 9.16D-01 Trust test= 9.16D-01 RLast= 5.26D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00293 0.00335 0.00380 0.01288 0.03785 Eigenvalues --- 0.04103 0.04338 0.04455 0.04600 0.04707 Eigenvalues --- 0.04926 0.05212 0.05384 0.05444 0.08063 Eigenvalues --- 0.10566 0.12068 0.12369 0.12607 0.12947 Eigenvalues --- 0.13729 0.15263 0.15496 0.15738 0.16541 Eigenvalues --- 0.18387 0.19053 0.23440 0.28039 0.28615 Eigenvalues --- 0.29143 0.32055 0.32967 0.33360 0.33778 Eigenvalues --- 0.33970 0.34196 0.34361 0.34618 0.34685 Eigenvalues --- 0.34848 0.35007 0.35220 0.358431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.85239961D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91244 0.08533 0.00224 Iteration 1 RMS(Cart)= 0.00007956 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89921 0.00000 0.00000 0.00001 0.00001 2.89921 R2 2.06634 -0.00000 0.00000 -0.00001 -0.00000 2.06634 R3 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R4 2.06879 0.00000 0.00000 -0.00000 0.00000 2.06879 R5 2.95566 0.00001 0.00001 0.00000 0.00001 2.95567 R6 2.90058 0.00000 -0.00000 0.00001 0.00000 2.90059 R7 2.07003 -0.00000 -0.00000 -0.00000 -0.00000 2.07003 R8 2.89531 0.00000 0.00000 0.00000 0.00000 2.89532 R9 2.06725 -0.00000 0.00000 -0.00002 -0.00001 2.06723 R10 2.06897 0.00000 0.00000 0.00001 0.00001 2.06898 R11 2.06527 0.00000 -0.00000 0.00001 0.00000 2.06527 R12 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06452 R13 2.06338 -0.00000 0.00000 -0.00001 -0.00000 2.06338 R14 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R15 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R16 2.06285 0.00000 -0.00000 0.00001 0.00001 2.06285 A1 1.94589 0.00000 -0.00000 0.00002 0.00002 1.94591 A2 1.94416 -0.00000 0.00001 -0.00001 -0.00000 1.94416 A3 1.93074 0.00000 -0.00000 -0.00001 -0.00001 1.93073 A4 1.88115 -0.00000 0.00000 -0.00000 -0.00000 1.88115 A5 1.88079 -0.00000 -0.00001 0.00001 -0.00000 1.88078 A6 1.87830 -0.00000 0.00000 -0.00001 -0.00001 1.87829 A7 1.92864 -0.00016 -0.00000 -0.00001 -0.00001 1.92863 A8 1.91538 0.00053 -0.00001 0.00000 -0.00001 1.91537 A9 1.87439 -0.00041 0.00001 0.00003 0.00003 1.87442 A10 2.00385 -0.00002 -0.00000 0.00002 0.00002 2.00387 A11 1.87455 -0.00000 0.00000 0.00000 0.00000 1.87455 A12 1.86106 0.00001 0.00001 -0.00004 -0.00003 1.86103 A13 2.05327 0.00001 0.00001 0.00002 0.00003 2.05331 A14 1.89749 0.00001 0.00000 -0.00001 -0.00000 1.89748 A15 1.89049 -0.00001 -0.00000 0.00000 -0.00000 1.89049 A16 1.89460 -0.00047 0.00001 0.00003 0.00004 1.89464 A17 1.87836 0.00047 -0.00001 -0.00006 -0.00007 1.87829 A18 1.83792 -0.00000 -0.00001 0.00001 -0.00000 1.83792 A19 1.91950 0.00000 -0.00001 -0.00000 -0.00001 1.91950 A20 1.95895 -0.00000 0.00000 0.00001 0.00001 1.95897 A21 1.95573 0.00000 -0.00000 0.00000 -0.00000 1.95573 A22 1.87262 0.00000 0.00001 -0.00001 -0.00000 1.87261 A23 1.87390 -0.00000 0.00000 -0.00001 -0.00001 1.87389 A24 1.87918 0.00000 -0.00000 0.00001 0.00000 1.87918 A25 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A26 1.94988 0.00000 -0.00001 0.00003 0.00002 1.94990 A27 1.95983 -0.00000 0.00001 -0.00002 -0.00001 1.95982 A28 1.87331 -0.00000 -0.00001 0.00000 -0.00000 1.87331 A29 1.87548 0.00000 0.00000 0.00000 0.00001 1.87548 A30 1.88149 -0.00000 0.00001 -0.00001 -0.00001 1.88148 D1 -3.06752 0.00019 -0.00003 0.00009 0.00006 -3.06745 D2 0.98854 -0.00006 -0.00001 0.00007 0.00006 0.98860 D3 -1.02795 -0.00013 -0.00002 0.00010 0.00008 -1.02788 D4 -0.96531 0.00019 -0.00002 0.00009 0.00007 -0.96524 D5 3.09074 -0.00006 -0.00000 0.00007 0.00007 3.09081 D6 1.07425 -0.00013 -0.00002 0.00010 0.00009 1.07434 D7 1.12304 0.00019 -0.00001 0.00007 0.00006 1.12310 D8 -1.10409 -0.00006 0.00001 0.00005 0.00006 -1.10403 D9 -3.12058 -0.00013 -0.00001 0.00008 0.00007 -3.12051 D10 -2.23402 -0.00121 0.00000 0.00000 -0.00000 -2.23402 D11 1.88796 -0.00058 -0.00002 -0.00005 -0.00007 1.88789 D12 -0.10063 -0.00058 -0.00001 -0.00006 -0.00007 -0.10070 D13 -0.05646 -0.00063 -0.00002 0.00001 -0.00001 -0.05648 D14 -2.21767 -0.00001 -0.00004 -0.00005 -0.00008 -2.21775 D15 2.07693 -0.00000 -0.00003 -0.00005 -0.00008 2.07685 D16 2.00970 -0.00063 -0.00000 -0.00003 -0.00003 2.00967 D17 -0.15150 -0.00001 -0.00002 -0.00008 -0.00010 -0.15160 D18 -2.14009 -0.00001 -0.00001 -0.00009 -0.00010 -2.14019 D19 -1.00543 0.00014 -0.00013 0.00004 -0.00009 -1.00552 D20 1.07338 0.00014 -0.00015 0.00006 -0.00008 1.07330 D21 -3.09339 0.00014 -0.00014 0.00005 -0.00008 -3.09347 D22 3.09325 -0.00007 -0.00011 0.00004 -0.00007 3.09317 D23 -1.11113 -0.00007 -0.00013 0.00006 -0.00007 -1.11120 D24 1.00529 -0.00007 -0.00012 0.00005 -0.00007 1.00522 D25 1.01951 -0.00007 -0.00012 0.00005 -0.00007 1.01944 D26 3.09832 -0.00006 -0.00014 0.00007 -0.00006 3.09825 D27 -1.06845 -0.00006 -0.00013 0.00006 -0.00007 -1.06851 D28 3.12562 0.00025 0.00004 0.00011 0.00015 3.12577 D29 -1.07425 0.00025 0.00005 0.00010 0.00016 -1.07409 D30 1.04277 0.00025 0.00005 0.00012 0.00017 1.04294 D31 -0.99491 -0.00013 0.00006 0.00014 0.00020 -0.99471 D32 1.08841 -0.00013 0.00007 0.00014 0.00021 1.08861 D33 -3.07776 -0.00013 0.00007 0.00015 0.00022 -3.07754 D34 0.98603 -0.00012 0.00005 0.00014 0.00019 0.98622 D35 3.06935 -0.00012 0.00006 0.00013 0.00019 3.06954 D36 -1.09682 -0.00012 0.00005 0.00015 0.00020 -1.09662 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-6.024420D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5641 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5349 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0925 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4915 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3924 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.6231 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7821 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7611 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6184 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.503 -DE/DX = -0.0002 ! ! A8 A(1,2,13) 109.7429 -DE/DX = 0.0005 ! ! A9 A(1,2,17) 107.3947 -DE/DX = -0.0004 ! ! A10 A(3,2,13) 114.8123 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.4039 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.6308 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.6439 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7179 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3172 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.5525 -DE/DX = -0.0005 ! ! A17 A(4,3,12) 107.6223 -DE/DX = 0.0005 ! ! A18 A(11,3,12) 105.3051 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9794 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2398 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0549 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.293 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3665 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6688 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.0182 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.7201 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.2902 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3329 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4569 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.8012 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.7557 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) 56.6392 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -58.8973 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -55.3082 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 177.0866 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 61.5501 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 64.3455 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -63.2596 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -178.7961 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -127.9999 -DE/DX = -0.0012 ! ! D11 D(1,2,3,11) 108.1723 -DE/DX = -0.0006 ! ! D12 D(1,2,3,12) -5.7654 -DE/DX = -0.0006 ! ! D13 D(13,2,3,4) -3.2351 -DE/DX = -0.0006 ! ! D14 D(13,2,3,11) -127.0629 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 118.9993 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 115.1475 -DE/DX = -0.0006 ! ! D17 D(17,2,3,11) -8.6803 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -122.6181 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.607 -DE/DX = 0.0001 ! ! D20 D(1,2,13,15) 61.5001 -DE/DX = 0.0001 ! ! D21 D(1,2,13,16) -177.238 -DE/DX = 0.0001 ! ! D22 D(3,2,13,14) 177.23 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -63.6629 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 57.5991 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 58.4135 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) 177.5205 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -61.2175 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) 179.0848 -DE/DX = 0.0003 ! ! D29 D(2,3,4,6) -61.5498 -DE/DX = 0.0003 ! ! D30 D(2,3,4,7) 59.7463 -DE/DX = 0.0003 ! ! D31 D(11,3,4,5) -57.0043 -DE/DX = -0.0001 ! ! D32 D(11,3,4,6) 62.3611 -DE/DX = -0.0001 ! ! D33 D(11,3,4,7) -176.3428 -DE/DX = -0.0001 ! ! D34 D(12,3,4,5) 56.4953 -DE/DX = -0.0001 ! ! D35 D(12,3,4,6) 175.8607 -DE/DX = -0.0001 ! ! D36 D(12,3,4,7) -62.8431 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00905692 RMS(Int)= 0.00630606 Iteration 2 RMS(Cart)= 0.00005836 RMS(Int)= 0.00630596 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00630596 Iteration 1 RMS(Cart)= 0.00606105 RMS(Int)= 0.00421894 Iteration 2 RMS(Cart)= 0.00405577 RMS(Int)= 0.00466264 Iteration 3 RMS(Cart)= 0.00271359 RMS(Int)= 0.00536448 Iteration 4 RMS(Cart)= 0.00181545 RMS(Int)= 0.00595444 Iteration 5 RMS(Cart)= 0.00121452 RMS(Int)= 0.00638779 Iteration 6 RMS(Cart)= 0.00081249 RMS(Int)= 0.00669151 Iteration 7 RMS(Cart)= 0.00054352 RMS(Int)= 0.00690002 Iteration 8 RMS(Cart)= 0.00036359 RMS(Int)= 0.00704166 Iteration 9 RMS(Cart)= 0.00024323 RMS(Int)= 0.00713732 Iteration 10 RMS(Cart)= 0.00016271 RMS(Int)= 0.00720170 Iteration 11 RMS(Cart)= 0.00010884 RMS(Int)= 0.00724493 Iteration 12 RMS(Cart)= 0.00007281 RMS(Int)= 0.00727393 Iteration 13 RMS(Cart)= 0.00004870 RMS(Int)= 0.00729336 Iteration 14 RMS(Cart)= 0.00003258 RMS(Int)= 0.00730637 Iteration 15 RMS(Cart)= 0.00002179 RMS(Int)= 0.00731508 Iteration 16 RMS(Cart)= 0.00001458 RMS(Int)= 0.00732091 Iteration 17 RMS(Cart)= 0.00000975 RMS(Int)= 0.00732481 Iteration 18 RMS(Cart)= 0.00000652 RMS(Int)= 0.00732742 Iteration 19 RMS(Cart)= 0.00000436 RMS(Int)= 0.00732916 Iteration 20 RMS(Cart)= 0.00000292 RMS(Int)= 0.00733033 Iteration 21 RMS(Cart)= 0.00000195 RMS(Int)= 0.00733111 Iteration 22 RMS(Cart)= 0.00000131 RMS(Int)= 0.00733164 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00733199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389205 -1.417429 0.136085 2 6 0 0.153824 -0.097483 0.698927 3 6 0 1.715717 -0.122173 0.777838 4 6 0 2.362670 0.150673 2.139698 5 1 0 3.449784 0.072653 2.059003 6 1 0 2.135736 1.152414 2.512076 7 1 0 2.039888 -0.565777 2.897893 8 1 0 -1.475818 -1.385742 0.018030 9 1 0 0.046367 -1.643562 -0.841013 10 1 0 -0.150214 -2.249641 0.806060 11 1 0 2.114977 0.565915 0.026957 12 1 0 2.060711 -1.115421 0.472610 13 6 0 -0.555959 0.176726 2.031978 14 1 0 -1.637286 0.220910 1.878006 15 1 0 -0.363018 -0.613155 2.763169 16 1 0 -0.249481 1.125341 2.476770 17 1 0 -0.127262 0.716132 0.021467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534252 0.000000 3 C 2.553475 1.564080 0.000000 4 C 3.747829 2.648849 1.532206 0.000000 5 H 4.544865 3.569609 2.164793 1.092894 0.000000 6 H 4.315640 2.962722 2.192844 1.092542 1.760080 7 H 3.775366 2.934619 2.190093 1.091947 1.760437 8 H 1.093467 2.186084 3.515653 4.647153 5.527571 9 H 1.093426 2.184793 2.778855 4.179614 4.789440 10 H 1.094788 2.176167 2.829951 3.722188 4.463508 11 H 3.196324 2.176640 1.093936 2.167361 2.480772 12 H 2.491293 2.173392 1.094864 2.115031 2.420266 13 C 2.482649 1.534929 2.612034 2.920732 4.007186 14 H 2.697434 2.167874 3.545519 4.009122 5.092448 15 H 2.747565 2.189552 2.916118 2.898537 3.937466 16 H 3.458902 2.195149 2.881781 2.808367 3.868752 17 H 2.152634 1.095414 2.161348 3.317591 4.166639 6 7 8 9 10 6 H 0.000000 7 H 1.763582 0.000000 8 H 5.070091 4.618024 0.000000 9 H 4.840056 4.372090 1.766769 0.000000 10 H 4.439599 3.465215 1.767636 1.766020 0.000000 11 H 2.553473 3.086849 4.086913 3.148700 3.696681 12 H 3.050922 2.486874 3.575857 2.462137 2.507157 13 C 2.903047 2.835408 2.709877 3.454030 2.748593 14 H 3.937694 3.896236 2.463110 3.701892 3.076373 15 H 3.069861 2.407146 3.061210 3.770871 2.560010 16 H 2.385632 2.877227 3.722209 4.331516 3.767178 17 H 3.393322 3.822781 2.497296 2.518367 3.067886 11 12 13 14 15 11 H 0.000000 12 H 1.740242 0.000000 13 C 3.362362 3.308812 0.000000 14 H 4.198200 4.175655 1.093127 0.000000 15 H 3.875244 3.372446 1.093516 1.761516 0.000000 16 H 3.450391 3.791392 1.091622 1.761396 1.765583 17 H 2.247272 2.888830 2.125299 2.443799 3.056062 16 17 16 H 0.000000 17 H 2.492168 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9108503 3.4844216 2.6800771 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4766023281 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.34D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.003020 0.004751 -0.006013 Rot= 1.000000 0.000463 0.000232 0.000373 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.825031984 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001556232 0.001119446 -0.004940861 2 6 -0.001654253 -0.001910792 0.005264982 3 6 -0.000540157 -0.006072587 0.000654644 4 6 0.000182021 0.004494426 -0.000849246 5 1 -0.000008158 0.000008366 -0.000015690 6 1 0.000170064 0.000023911 0.000422296 7 1 -0.000165130 -0.000065375 -0.000449413 8 1 0.000142486 0.000068766 -0.000000589 9 1 -0.000148532 -0.000488688 -0.000225195 10 1 0.000158204 0.000413955 0.000053694 11 1 0.000940227 0.000821565 0.001865178 12 1 -0.000931841 -0.000082756 -0.002265015 13 6 0.000871107 0.002817702 0.001237091 14 1 0.000130567 0.000073835 -0.000050158 15 1 0.000023946 0.000107453 -0.000176611 16 1 -0.000151325 0.000201244 0.000458055 17 1 -0.000575458 -0.001530471 -0.000983162 ------------------------------------------------------------------- Cartesian Forces: Max 0.006072587 RMS 0.001697616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004695950 RMS 0.001064939 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 60 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.00335 0.00380 0.01286 0.03784 Eigenvalues --- 0.04115 0.04312 0.04451 0.04601 0.04706 Eigenvalues --- 0.04928 0.05211 0.05388 0.05442 0.08064 Eigenvalues --- 0.10585 0.12067 0.12370 0.12611 0.12958 Eigenvalues --- 0.13711 0.15260 0.15498 0.15740 0.16541 Eigenvalues --- 0.18400 0.19037 0.23434 0.28042 0.28613 Eigenvalues --- 0.29147 0.32054 0.32972 0.33358 0.33773 Eigenvalues --- 0.33971 0.34194 0.34361 0.34621 0.34690 Eigenvalues --- 0.34844 0.35007 0.35221 0.358341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.40435284D-04 EMin= 2.92974017D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02793385 RMS(Int)= 0.00047626 Iteration 2 RMS(Cart)= 0.00051644 RMS(Int)= 0.00010502 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010502 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000260 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89932 0.00031 0.00000 -0.00004 -0.00004 2.89927 R2 2.06635 -0.00014 0.00000 -0.00011 -0.00011 2.06624 R3 2.06628 0.00024 0.00000 -0.00017 -0.00017 2.06610 R4 2.06885 -0.00025 0.00000 0.00022 0.00022 2.06907 R5 2.95568 -0.00037 0.00000 0.00174 0.00174 2.95742 R6 2.90060 0.00144 0.00000 -0.00025 -0.00025 2.90034 R7 2.07003 -0.00038 0.00000 -0.00022 -0.00022 2.06981 R8 2.89545 0.00008 0.00000 0.00012 0.00012 2.89557 R9 2.06724 -0.00042 0.00000 -0.00037 -0.00037 2.06687 R10 2.06899 0.00041 0.00000 -0.00040 -0.00040 2.06859 R11 2.06527 -0.00001 0.00000 0.00014 0.00014 2.06541 R12 2.06461 0.00013 0.00000 -0.00054 -0.00054 2.06407 R13 2.06348 -0.00022 0.00000 0.00021 0.00021 2.06369 R14 2.06571 -0.00012 0.00000 -0.00012 -0.00012 2.06559 R15 2.06645 -0.00019 0.00000 -0.00035 -0.00035 2.06610 R16 2.06287 0.00032 0.00000 0.00033 0.00033 2.06320 A1 1.94593 -0.00012 0.00000 0.00025 0.00025 1.94618 A2 1.94416 0.00085 0.00000 -0.00117 -0.00117 1.94299 A3 1.93073 -0.00067 0.00000 0.00122 0.00122 1.93195 A4 1.88113 -0.00025 0.00000 0.00035 0.00035 1.88148 A5 1.88076 0.00028 0.00000 -0.00044 -0.00044 1.88033 A6 1.87831 -0.00009 0.00000 -0.00023 -0.00023 1.87808 A7 1.93732 -0.00201 0.00000 -0.00676 -0.00710 1.93022 A8 1.88455 0.00470 0.00000 0.03460 0.03467 1.91921 A9 1.89790 -0.00195 0.00000 -0.02670 -0.02676 1.87114 A10 2.00510 -0.00152 0.00000 0.00051 0.00037 2.00547 A11 1.87462 0.00125 0.00000 -0.00226 -0.00248 1.87214 A12 1.86060 -0.00058 0.00000 -0.00190 -0.00162 1.85898 A13 2.05294 0.00004 0.00000 0.00061 0.00038 2.05332 A14 1.89643 0.00126 0.00000 0.00134 0.00109 1.89751 A15 1.89116 -0.00128 0.00000 0.00055 0.00031 1.89147 A16 1.92195 -0.00258 0.00000 -0.03050 -0.03048 1.89147 A17 1.85073 0.00266 0.00000 0.02928 0.02931 1.88003 A18 1.83824 -0.00009 0.00000 -0.00007 0.00020 1.83843 A19 1.91948 -0.00002 0.00000 -0.00001 -0.00001 1.91947 A20 1.95899 0.00078 0.00000 -0.00008 -0.00008 1.95890 A21 1.95574 -0.00076 0.00000 0.00067 0.00067 1.95641 A22 1.87259 -0.00023 0.00000 0.00014 0.00014 1.87273 A23 1.87388 0.00025 0.00000 -0.00081 -0.00081 1.87308 A24 1.87919 -0.00001 0.00000 0.00004 0.00004 1.87923 A25 1.92018 -0.00016 0.00000 -0.00015 -0.00015 1.92003 A26 1.94990 -0.00021 0.00000 0.00152 0.00152 1.95142 A27 1.95982 0.00064 0.00000 -0.00112 -0.00112 1.95870 A28 1.87331 0.00012 0.00000 0.00040 0.00040 1.87370 A29 1.87548 -0.00021 0.00000 -0.00027 -0.00028 1.87521 A30 1.88148 -0.00019 0.00000 -0.00038 -0.00038 1.88110 D1 -3.07873 0.00019 0.00000 0.00867 0.00862 -3.07012 D2 0.99216 0.00013 0.00000 -0.01227 -0.01239 0.97976 D3 -1.02019 -0.00066 0.00000 -0.01446 -0.01428 -1.03446 D4 -0.97654 0.00037 0.00000 0.00849 0.00843 -0.96811 D5 3.09435 0.00030 0.00000 -0.01245 -0.01258 3.08178 D6 1.08201 -0.00048 0.00000 -0.01464 -0.01446 1.06755 D7 1.11183 0.00037 0.00000 0.00824 0.00818 1.12002 D8 -1.10046 0.00031 0.00000 -0.01270 -0.01283 -1.11329 D9 -3.11281 -0.00048 0.00000 -0.01489 -0.01471 -3.12752 D10 -2.16421 -0.00402 0.00000 0.00000 0.00001 -2.16420 D11 1.92148 -0.00161 0.00000 0.04044 0.04050 1.96198 D12 -0.06728 -0.00149 0.00000 0.03955 0.03955 -0.02773 D13 -0.02004 -0.00049 0.00000 0.04123 0.04114 0.02110 D14 -2.21754 0.00192 0.00000 0.08168 0.08163 -2.13590 D15 2.07689 0.00203 0.00000 0.08078 0.08069 2.15757 D16 2.04635 -0.00127 0.00000 0.03759 0.03760 2.08395 D17 -0.15115 0.00113 0.00000 0.07803 0.07810 -0.07305 D18 -2.13991 0.00125 0.00000 0.07714 0.07715 -2.06276 D19 -1.01352 0.00010 0.00000 0.00960 0.00964 -1.00388 D20 1.06529 -0.00000 0.00000 0.01097 0.01101 1.07630 D21 -3.10147 0.00005 0.00000 0.01077 0.01081 -3.09066 D22 3.09744 0.00012 0.00000 -0.00906 -0.00917 3.08827 D23 -1.10693 0.00002 0.00000 -0.00770 -0.00780 -1.11473 D24 1.00949 0.00008 0.00000 -0.00789 -0.00799 1.00150 D25 1.02319 -0.00014 0.00000 -0.00523 -0.00516 1.01803 D26 3.10200 -0.00023 0.00000 -0.00386 -0.00379 3.09821 D27 -1.06476 -0.00018 0.00000 -0.00405 -0.00399 -1.06875 D28 3.11117 0.00021 0.00000 0.01468 0.01467 3.12585 D29 -1.08872 0.00041 0.00000 0.01479 0.01478 -1.07394 D30 1.02835 0.00041 0.00000 0.01527 0.01527 1.04362 D31 -0.98709 -0.00032 0.00000 -0.01036 -0.01020 -0.99729 D32 1.09620 -0.00011 0.00000 -0.01025 -0.01009 1.08611 D33 -3.06991 -0.00012 0.00000 -0.00977 -0.00961 -3.07952 D34 0.99320 -0.00025 0.00000 -0.00951 -0.00966 0.98354 D35 3.07649 -0.00004 0.00000 -0.00940 -0.00955 3.06694 D36 -1.08962 -0.00005 0.00000 -0.00892 -0.00907 -1.09869 Item Value Threshold Converged? Maximum Force 0.002928 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.090690 0.001800 NO RMS Displacement 0.027899 0.001200 NO Predicted change in Energy=-3.845307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382389 -1.430743 0.133986 2 6 0 0.146229 -0.110427 0.709474 3 6 0 1.709513 -0.127726 0.780700 4 6 0 2.362148 0.133773 2.142145 5 1 0 3.449903 0.077017 2.051875 6 1 0 2.119935 1.124454 2.533187 7 1 0 2.059264 -0.601303 2.890816 8 1 0 -1.468535 -1.407783 0.010286 9 1 0 0.060762 -1.644628 -0.842359 10 1 0 -0.139942 -2.266835 0.798052 11 1 0 2.101588 0.600396 0.064890 12 1 0 2.060380 -1.101564 0.424618 13 6 0 -0.557836 0.201692 2.037055 14 1 0 -1.639370 0.246821 1.885272 15 1 0 -0.365924 -0.568086 2.789376 16 1 0 -0.245659 1.161014 2.454507 17 1 0 -0.138634 0.684311 0.011676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534229 0.000000 3 C 2.547969 1.565002 0.000000 4 C 3.743381 2.649996 1.532268 0.000000 5 H 4.542918 3.570916 2.164893 1.092968 0.000000 6 H 4.306602 2.957428 2.192626 1.092259 1.760000 7 H 3.774885 2.942604 2.190706 1.092056 1.760062 8 H 1.093408 2.186197 3.511705 4.647080 5.528449 9 H 1.093334 2.183863 2.766530 4.167295 4.777753 10 H 1.094904 2.177116 2.827821 3.718866 4.466845 11 H 3.209430 2.178116 1.093741 2.144905 2.457638 12 H 2.481925 2.174275 1.094652 2.137058 2.442906 13 C 2.513424 1.534796 2.613009 2.922664 4.009705 14 H 2.731525 2.167601 3.546178 4.011348 5.094830 15 H 2.792050 2.190375 2.921666 2.890310 3.939619 16 H 3.481483 2.194375 2.878398 2.820187 3.872253 17 H 2.132565 1.095298 2.160197 3.331052 4.172387 6 7 8 9 10 6 H 0.000000 7 H 1.763467 0.000000 8 H 5.065015 4.625282 0.000000 9 H 4.827247 4.361093 1.766876 0.000000 10 H 4.429286 3.462682 1.767401 1.765891 0.000000 11 H 2.523383 3.071112 4.096529 3.166733 3.712546 12 H 3.066719 2.516425 3.566327 2.428708 2.517683 13 C 2.875429 2.867563 2.743643 3.476002 2.793455 14 H 3.914385 3.925599 2.506486 3.729343 3.122307 15 H 3.018248 2.427535 3.105509 3.811889 2.627201 16 H 2.367185 2.934075 3.750782 4.339913 3.808566 17 H 3.413631 3.843567 2.479012 2.488592 3.054121 11 12 13 14 15 11 H 0.000000 12 H 1.740049 0.000000 13 C 3.334807 3.339684 0.000000 14 H 4.175353 4.199977 1.093065 0.000000 15 H 3.857044 3.429815 1.093332 1.761574 0.000000 16 H 3.396194 3.815433 1.091796 1.761308 1.765330 17 H 2.242425 2.862785 2.123868 2.440076 3.055451 16 17 16 H 0.000000 17 H 2.491210 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8258165 3.4963536 2.6736778 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3132685720 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.33D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000544 -0.007521 0.002264 Rot= 0.999999 0.001095 0.000337 0.001101 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825416272 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110829 0.000185127 -0.000540174 2 6 0.000050804 -0.000117687 0.000797972 3 6 -0.000144137 -0.000970120 0.000151415 4 6 0.000028686 0.000681201 -0.000109866 5 1 -0.000043749 -0.000013171 -0.000015710 6 1 -0.000023457 -0.000018697 -0.000003116 7 1 -0.000050779 -0.000030594 0.000037335 8 1 -0.000043385 0.000012209 0.000026520 9 1 -0.000037610 0.000020332 0.000018008 10 1 -0.000018745 -0.000010385 -0.000008638 11 1 0.000033611 0.000150624 -0.000034190 12 1 -0.000030185 0.000075739 -0.000142063 13 6 0.000129972 0.000104582 -0.000010009 14 1 -0.000024224 0.000002297 -0.000000337 15 1 0.000020468 -0.000037585 -0.000021678 16 1 -0.000009664 -0.000003083 -0.000013476 17 1 0.000051565 -0.000030789 -0.000131993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970120 RMS 0.000224518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506122 RMS 0.000112435 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 60 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-04 DEPred=-3.85D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.0735D+00 5.8836D-01 Trust test= 9.99D-01 RLast= 1.96D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00335 0.00379 0.01282 0.03788 Eigenvalues --- 0.04101 0.04340 0.04456 0.04599 0.04703 Eigenvalues --- 0.04928 0.05210 0.05385 0.05449 0.08060 Eigenvalues --- 0.10529 0.12068 0.12369 0.12606 0.12987 Eigenvalues --- 0.13746 0.15274 0.15497 0.15739 0.16519 Eigenvalues --- 0.18446 0.19059 0.23443 0.28073 0.28542 Eigenvalues --- 0.29141 0.32038 0.32993 0.33361 0.33793 Eigenvalues --- 0.33970 0.34193 0.34360 0.34616 0.34683 Eigenvalues --- 0.34844 0.35006 0.35229 0.358321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.03793761D-06 EMin= 2.92816686D-03 Quartic linear search produced a step of 0.04453. Iteration 1 RMS(Cart)= 0.00193690 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89927 0.00001 -0.00000 0.00001 0.00001 2.89928 R2 2.06624 0.00004 -0.00000 0.00013 0.00013 2.06637 R3 2.06610 -0.00004 -0.00001 -0.00013 -0.00014 2.06596 R4 2.06907 -0.00000 0.00001 0.00002 0.00003 2.06910 R5 2.95742 -0.00023 0.00008 -0.00066 -0.00058 2.95684 R6 2.90034 -0.00008 -0.00001 -0.00041 -0.00042 2.89992 R7 2.06981 0.00005 -0.00001 0.00020 0.00019 2.07000 R8 2.89557 -0.00001 0.00001 -0.00004 -0.00003 2.89554 R9 2.06687 0.00013 -0.00002 0.00050 0.00049 2.06736 R10 2.06859 -0.00003 -0.00002 -0.00016 -0.00018 2.06842 R11 2.06541 -0.00004 0.00001 -0.00015 -0.00014 2.06527 R12 2.06407 -0.00001 -0.00002 -0.00008 -0.00010 2.06397 R13 2.06369 0.00006 0.00001 0.00019 0.00020 2.06388 R14 2.06559 0.00002 -0.00001 0.00008 0.00007 2.06567 R15 2.06610 0.00001 -0.00002 0.00007 0.00006 2.06615 R16 2.06320 -0.00001 0.00001 -0.00010 -0.00008 2.06311 A1 1.94618 -0.00005 0.00001 -0.00053 -0.00052 1.94566 A2 1.94299 0.00001 -0.00005 -0.00001 -0.00006 1.94293 A3 1.93195 0.00004 0.00005 0.00056 0.00061 1.93257 A4 1.88148 0.00001 0.00002 0.00001 0.00003 1.88151 A5 1.88033 -0.00001 -0.00002 -0.00024 -0.00026 1.88006 A6 1.87808 -0.00000 -0.00001 0.00022 0.00021 1.87829 A7 1.93022 0.00005 -0.00032 0.00112 0.00079 1.93101 A8 1.91921 0.00026 0.00154 -0.00046 0.00109 1.92030 A9 1.87114 -0.00023 -0.00119 -0.00034 -0.00153 1.86960 A10 2.00547 -0.00016 0.00002 -0.00026 -0.00025 2.00522 A11 1.87214 -0.00001 -0.00011 -0.00083 -0.00095 1.87120 A12 1.85898 0.00007 -0.00007 0.00071 0.00065 1.85963 A13 2.05332 -0.00020 0.00002 -0.00071 -0.00071 2.05261 A14 1.89751 0.00006 0.00005 -0.00067 -0.00064 1.89688 A15 1.89147 0.00002 0.00001 0.00085 0.00085 1.89232 A16 1.89147 -0.00016 -0.00136 -0.00019 -0.00154 1.88992 A17 1.88003 0.00033 0.00131 0.00103 0.00234 1.88237 A18 1.83843 -0.00004 0.00001 -0.00027 -0.00025 1.83818 A19 1.91947 -0.00002 -0.00000 0.00008 0.00008 1.91955 A20 1.95890 -0.00001 -0.00000 -0.00056 -0.00056 1.95834 A21 1.95641 -0.00002 0.00003 0.00011 0.00014 1.95655 A22 1.87273 0.00003 0.00001 0.00035 0.00035 1.87308 A23 1.87308 0.00003 -0.00004 0.00019 0.00015 1.87323 A24 1.87923 0.00000 0.00000 -0.00013 -0.00012 1.87911 A25 1.92003 0.00001 -0.00001 0.00019 0.00018 1.92021 A26 1.95142 -0.00006 0.00007 -0.00045 -0.00038 1.95103 A27 1.95870 0.00000 -0.00005 0.00006 0.00001 1.95872 A28 1.87370 0.00002 0.00002 -0.00003 -0.00001 1.87369 A29 1.87521 -0.00000 -0.00001 -0.00002 -0.00003 1.87517 A30 1.88110 0.00003 -0.00002 0.00026 0.00025 1.88135 D1 -3.07012 0.00004 0.00038 -0.00274 -0.00235 -3.07247 D2 0.97976 0.00001 -0.00055 -0.00289 -0.00345 0.97631 D3 -1.03446 -0.00008 -0.00064 -0.00332 -0.00394 -1.03841 D4 -0.96811 0.00002 0.00038 -0.00309 -0.00272 -0.97082 D5 3.08178 0.00000 -0.00056 -0.00325 -0.00381 3.07796 D6 1.06755 -0.00009 -0.00064 -0.00367 -0.00431 1.06324 D7 1.12002 0.00005 0.00036 -0.00245 -0.00209 1.11793 D8 -1.11329 0.00003 -0.00057 -0.00261 -0.00319 -1.11647 D9 -3.12752 -0.00006 -0.00066 -0.00303 -0.00368 -3.13119 D10 -2.16420 -0.00051 0.00000 0.00000 -0.00000 -2.16420 D11 1.96198 -0.00020 0.00180 0.00136 0.00317 1.96515 D12 -0.02773 -0.00019 0.00176 0.00158 0.00334 -0.02439 D13 0.02110 -0.00024 0.00183 0.00011 0.00194 0.02304 D14 -2.13590 0.00007 0.00364 0.00147 0.00510 -2.13080 D15 2.15757 0.00008 0.00359 0.00169 0.00528 2.16286 D16 2.08395 -0.00026 0.00167 0.00028 0.00195 2.08590 D17 -0.07305 0.00005 0.00348 0.00164 0.00512 -0.06793 D18 -2.06276 0.00006 0.00344 0.00186 0.00530 -2.05746 D19 -1.00388 0.00009 0.00043 0.00071 0.00114 -1.00274 D20 1.07630 0.00008 0.00049 0.00050 0.00100 1.07730 D21 -3.09066 0.00008 0.00048 0.00057 0.00105 -3.08961 D22 3.08827 -0.00007 -0.00041 -0.00022 -0.00063 3.08764 D23 -1.11473 -0.00008 -0.00035 -0.00043 -0.00078 -1.11551 D24 1.00150 -0.00008 -0.00036 -0.00036 -0.00073 1.00077 D25 1.01803 -0.00001 -0.00023 0.00047 0.00024 1.01827 D26 3.09821 -0.00001 -0.00017 0.00027 0.00010 3.09831 D27 -1.06875 -0.00001 -0.00018 0.00033 0.00015 -1.06860 D28 3.12585 0.00011 0.00065 -0.00058 0.00007 3.12592 D29 -1.07394 0.00013 0.00066 -0.00045 0.00021 -1.07373 D30 1.04362 0.00010 0.00068 -0.00094 -0.00026 1.04336 D31 -0.99729 -0.00009 -0.00045 -0.00218 -0.00263 -0.99992 D32 1.08611 -0.00007 -0.00045 -0.00205 -0.00249 1.08362 D33 -3.07952 -0.00009 -0.00043 -0.00254 -0.00296 -3.08248 D34 0.98354 -0.00005 -0.00043 -0.00207 -0.00251 0.98104 D35 3.06694 -0.00003 -0.00043 -0.00194 -0.00237 3.06457 D36 -1.09869 -0.00005 -0.00040 -0.00243 -0.00284 -1.10153 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.005940 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-1.694973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382588 -1.431549 0.134094 2 6 0 0.146720 -0.111577 0.709751 3 6 0 1.709707 -0.128320 0.780866 4 6 0 2.361345 0.133203 2.142766 5 1 0 3.449119 0.077111 2.053245 6 1 0 2.117890 1.123661 2.533454 7 1 0 2.058212 -0.602040 2.891325 8 1 0 -1.469118 -1.408489 0.013210 9 1 0 0.058072 -1.643891 -0.843631 10 1 0 -0.138659 -2.268634 0.796393 11 1 0 2.100836 0.602767 0.067170 12 1 0 2.061924 -1.100348 0.421475 13 6 0 -0.556880 0.202591 2.036837 14 1 0 -1.638493 0.247903 1.885387 15 1 0 -0.364949 -0.566499 2.789899 16 1 0 -0.244262 1.162313 2.452922 17 1 0 -0.137444 0.682179 0.010394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534235 0.000000 3 C 2.548416 1.564694 0.000000 4 C 3.743312 2.649153 1.532252 0.000000 5 H 4.543256 3.570212 2.164879 1.092892 0.000000 6 H 4.305627 2.955878 2.192175 1.092206 1.760124 7 H 3.774641 2.941703 2.190867 1.092159 1.760184 8 H 1.093477 2.185883 3.511846 4.645888 5.527912 9 H 1.093259 2.183768 2.768365 4.169136 4.780475 10 H 1.094922 2.177577 2.828011 3.719080 4.467029 11 H 3.210968 2.177560 1.093998 2.143935 2.457372 12 H 2.483530 2.174575 1.094558 2.138725 2.444053 13 C 2.514204 1.534572 2.612351 2.920971 4.007997 14 H 2.732194 2.167563 3.545695 4.009751 5.093244 15 H 2.793192 2.189926 2.921029 2.888086 3.937513 16 H 3.481985 2.194153 2.877412 2.818590 3.870202 17 H 2.131489 1.095399 2.159283 3.330515 4.171664 6 7 8 9 10 6 H 0.000000 7 H 1.763427 0.000000 8 H 5.062612 4.623414 0.000000 9 H 4.827721 4.363015 1.766890 0.000000 10 H 4.429115 3.463021 1.767300 1.765980 0.000000 11 H 2.520749 3.070705 4.097882 3.170160 3.713764 12 H 3.067540 2.519619 3.567897 2.431328 2.519528 13 C 2.872175 2.866406 2.742776 3.476314 2.796527 14 H 3.911183 3.924275 2.505467 3.728908 3.125439 15 H 3.014448 2.425543 3.104535 3.813431 2.631071 16 H 2.363840 2.933688 3.749866 4.339752 3.811383 17 H 3.412809 3.843160 2.478761 2.485596 3.053702 11 12 13 14 15 11 H 0.000000 12 H 1.740014 0.000000 13 C 3.332144 3.341433 0.000000 14 H 4.173059 4.201655 1.093104 0.000000 15 H 3.854936 3.432803 1.093362 1.761620 0.000000 16 H 3.391812 3.816400 1.091753 1.761285 1.765478 17 H 2.240408 2.860701 2.124241 2.440766 3.055585 16 17 16 H 0.000000 17 H 2.491562 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8261837 3.4972963 2.6741977 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3250103670 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.33D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000457 -0.000761 -0.000019 Rot= 1.000000 0.000097 0.000053 0.000070 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.825417979 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027537 0.000141108 -0.000348920 2 6 -0.000007037 -0.000023725 0.000452206 3 6 -0.000020551 -0.000514355 0.000002172 4 6 0.000013565 0.000398979 -0.000076374 5 1 -0.000000383 -0.000002081 -0.000000756 6 1 0.000002028 -0.000007254 -0.000001308 7 1 -0.000002073 -0.000001477 0.000005624 8 1 -0.000003171 0.000000515 -0.000000648 9 1 0.000001511 0.000004125 0.000000078 10 1 -0.000002106 -0.000000927 -0.000002847 11 1 -0.000002715 0.000004363 -0.000009726 12 1 -0.000000954 -0.000000763 -0.000001548 13 6 0.000004388 -0.000002211 -0.000005711 14 1 -0.000000540 0.000000106 -0.000001830 15 1 -0.000000798 0.000000442 -0.000005142 16 1 -0.000002679 -0.000000282 0.000000290 17 1 -0.000006021 0.000003438 -0.000005561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514355 RMS 0.000123523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339450 RMS 0.000065325 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 60 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.71D-06 DEPred=-1.69D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.0735D+00 5.2220D-02 Trust test= 1.01D+00 RLast= 1.74D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00290 0.00336 0.00378 0.01271 0.03802 Eigenvalues --- 0.04103 0.04336 0.04457 0.04600 0.04703 Eigenvalues --- 0.04929 0.05208 0.05386 0.05449 0.08051 Eigenvalues --- 0.10543 0.12067 0.12369 0.12603 0.13027 Eigenvalues --- 0.13747 0.15275 0.15488 0.15743 0.16526 Eigenvalues --- 0.18453 0.19120 0.23479 0.28029 0.28607 Eigenvalues --- 0.29160 0.32057 0.32975 0.33363 0.33789 Eigenvalues --- 0.33970 0.34178 0.34364 0.34618 0.34703 Eigenvalues --- 0.34834 0.35009 0.35215 0.358441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.89087455D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02011 -0.02011 Iteration 1 RMS(Cart)= 0.00015227 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89928 -0.00000 0.00000 0.00001 0.00001 2.89929 R2 2.06637 0.00000 0.00000 0.00001 0.00001 2.06639 R3 2.06596 -0.00000 -0.00000 -0.00000 -0.00001 2.06596 R4 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 R5 2.95684 -0.00001 -0.00001 -0.00005 -0.00006 2.95678 R6 2.89992 -0.00001 -0.00001 -0.00005 -0.00006 2.89986 R7 2.07000 0.00001 0.00000 0.00003 0.00003 2.07003 R8 2.89554 0.00001 -0.00000 0.00001 0.00001 2.89554 R9 2.06736 0.00001 0.00001 0.00002 0.00003 2.06738 R10 2.06842 0.00000 -0.00000 0.00001 0.00001 2.06843 R11 2.06527 0.00000 -0.00000 -0.00000 -0.00000 2.06526 R12 2.06397 -0.00001 -0.00000 -0.00002 -0.00002 2.06395 R13 2.06388 0.00001 0.00000 0.00001 0.00002 2.06390 R14 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R15 2.06615 -0.00000 0.00000 -0.00001 -0.00001 2.06614 R16 2.06311 -0.00000 -0.00000 0.00000 0.00000 2.06312 A1 1.94566 -0.00000 -0.00001 -0.00000 -0.00001 1.94564 A2 1.94293 -0.00001 -0.00000 -0.00005 -0.00005 1.94287 A3 1.93257 0.00001 0.00001 0.00005 0.00006 1.93262 A4 1.88151 0.00000 0.00000 0.00000 0.00000 1.88151 A5 1.88006 -0.00000 -0.00001 -0.00001 -0.00001 1.88005 A6 1.87829 0.00000 0.00000 0.00002 0.00002 1.87831 A7 1.93101 -0.00005 0.00002 -0.00005 -0.00003 1.93097 A8 1.92030 0.00015 0.00002 0.00002 0.00004 1.92034 A9 1.86960 -0.00011 -0.00003 -0.00004 -0.00008 1.86953 A10 2.00522 0.00000 -0.00001 0.00007 0.00007 2.00528 A11 1.87120 0.00000 -0.00002 0.00003 0.00001 1.87121 A12 1.85963 -0.00000 0.00001 -0.00004 -0.00003 1.85960 A13 2.05261 0.00002 -0.00001 0.00009 0.00008 2.05269 A14 1.89688 -0.00000 -0.00001 -0.00003 -0.00004 1.89683 A15 1.89232 -0.00001 0.00002 -0.00006 -0.00004 1.89228 A16 1.88992 -0.00013 -0.00003 0.00008 0.00005 1.88997 A17 1.88237 0.00013 0.00005 -0.00007 -0.00002 1.88235 A18 1.83818 0.00000 -0.00001 -0.00002 -0.00003 1.83815 A19 1.91955 -0.00000 0.00000 -0.00003 -0.00003 1.91952 A20 1.95834 0.00000 -0.00001 0.00003 0.00002 1.95836 A21 1.95655 0.00000 0.00000 0.00001 0.00001 1.95656 A22 1.87308 0.00000 0.00001 0.00001 0.00002 1.87310 A23 1.87323 -0.00000 0.00000 -0.00001 -0.00000 1.87323 A24 1.87911 -0.00000 -0.00000 -0.00002 -0.00002 1.87909 A25 1.92021 -0.00000 0.00000 -0.00002 -0.00002 1.92020 A26 1.95103 -0.00000 -0.00001 0.00001 0.00000 1.95103 A27 1.95872 0.00000 0.00000 0.00001 0.00001 1.95873 A28 1.87369 0.00000 -0.00000 0.00001 0.00001 1.87369 A29 1.87517 -0.00000 -0.00000 -0.00001 -0.00001 1.87516 A30 1.88135 0.00000 0.00000 0.00001 0.00001 1.88137 D1 -3.07247 0.00006 -0.00005 0.00012 0.00007 -3.07240 D2 0.97631 -0.00002 -0.00007 0.00005 -0.00002 0.97629 D3 -1.03841 -0.00004 -0.00008 0.00011 0.00003 -1.03838 D4 -0.97082 0.00006 -0.00005 0.00008 0.00003 -0.97079 D5 3.07796 -0.00002 -0.00008 0.00001 -0.00007 3.07789 D6 1.06324 -0.00004 -0.00009 0.00007 -0.00002 1.06323 D7 1.11793 0.00006 -0.00004 0.00010 0.00006 1.11799 D8 -1.11647 -0.00002 -0.00006 0.00003 -0.00004 -1.11651 D9 -3.13119 -0.00004 -0.00007 0.00009 0.00001 -3.13118 D10 -2.16420 -0.00034 -0.00000 0.00000 -0.00000 -2.16421 D11 1.96515 -0.00017 0.00006 -0.00015 -0.00009 1.96505 D12 -0.02439 -0.00016 0.00007 -0.00008 -0.00001 -0.02440 D13 0.02304 -0.00018 0.00004 0.00004 0.00008 0.02312 D14 -2.13080 -0.00000 0.00010 -0.00011 -0.00001 -2.13081 D15 2.16286 0.00000 0.00011 -0.00004 0.00007 2.16292 D16 2.08590 -0.00017 0.00004 0.00006 0.00010 2.08600 D17 -0.06793 -0.00000 0.00010 -0.00009 0.00001 -0.06792 D18 -2.05746 0.00000 0.00011 -0.00002 0.00009 -2.05738 D19 -1.00274 0.00004 0.00002 -0.00011 -0.00009 -1.00283 D20 1.07730 0.00004 0.00002 -0.00011 -0.00009 1.07721 D21 -3.08961 0.00004 0.00002 -0.00009 -0.00007 -3.08968 D22 3.08764 -0.00002 -0.00001 -0.00012 -0.00013 3.08751 D23 -1.11551 -0.00002 -0.00002 -0.00012 -0.00013 -1.11564 D24 1.00077 -0.00002 -0.00001 -0.00010 -0.00011 1.00066 D25 1.01827 -0.00002 0.00000 -0.00018 -0.00017 1.01810 D26 3.09831 -0.00002 0.00000 -0.00018 -0.00017 3.09814 D27 -1.06860 -0.00002 0.00000 -0.00015 -0.00015 -1.06875 D28 3.12592 0.00007 0.00000 -0.00038 -0.00038 3.12554 D29 -1.07373 0.00007 0.00000 -0.00037 -0.00036 -1.07409 D30 1.04336 0.00007 -0.00001 -0.00036 -0.00037 1.04299 D31 -0.99992 -0.00004 -0.00005 -0.00028 -0.00034 -1.00026 D32 1.08362 -0.00004 -0.00005 -0.00027 -0.00032 1.08330 D33 -3.08248 -0.00004 -0.00006 -0.00026 -0.00032 -3.08281 D34 0.98104 -0.00004 -0.00005 -0.00031 -0.00036 0.98068 D35 3.06457 -0.00004 -0.00005 -0.00029 -0.00034 3.06423 D36 -1.10153 -0.00004 -0.00006 -0.00029 -0.00034 -1.10187 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-8.151423D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5647 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5346 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,11) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0922 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0922 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0934 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4779 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3215 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7279 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8026 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7197 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6181 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6384 -DE/DX = -0.0001 ! ! A8 A(1,2,13) 110.0251 -DE/DX = 0.0002 ! ! A9 A(1,2,17) 107.1204 -DE/DX = -0.0001 ! ! A10 A(3,2,13) 114.8905 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.2118 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.5489 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.6059 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.683 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.4222 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.2847 -DE/DX = -0.0001 ! ! A17 A(4,3,12) 107.8521 -DE/DX = 0.0001 ! ! A18 A(11,3,12) 105.3201 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9819 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2048 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1018 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3196 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3282 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.665 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.02 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.7859 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.2263 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3545 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4396 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7935 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.0396 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) 55.9385 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -59.4963 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -55.624 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 176.3542 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 60.9194 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 64.0525 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -63.9693 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -179.4041 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -123.9997 -DE/DX = -0.0003 ! ! D11 D(1,2,3,11) 112.5946 -DE/DX = -0.0002 ! ! D12 D(1,2,3,12) -1.3972 -DE/DX = -0.0002 ! ! D13 D(13,2,3,4) 1.32 -DE/DX = -0.0002 ! ! D14 D(13,2,3,11) -122.0857 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 123.9225 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 119.5135 -DE/DX = -0.0002 ! ! D17 D(17,2,3,11) -3.8921 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -117.884 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.4528 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 61.7246 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -177.0215 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 176.9086 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -63.914 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 57.3399 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 58.3427 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 177.5201 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -61.226 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 179.1021 -DE/DX = 0.0001 ! ! D29 D(2,3,4,6) -61.52 -DE/DX = 0.0001 ! ! D30 D(2,3,4,7) 59.7799 -DE/DX = 0.0001 ! ! D31 D(11,3,4,5) -57.2912 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 62.0868 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) -176.6134 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 56.2092 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) 175.5871 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -63.113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00907122 RMS(Int)= 0.00630679 Iteration 2 RMS(Cart)= 0.00005746 RMS(Int)= 0.00630669 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00630669 Iteration 1 RMS(Cart)= 0.00607278 RMS(Int)= 0.00422065 Iteration 2 RMS(Cart)= 0.00406488 RMS(Int)= 0.00466439 Iteration 3 RMS(Cart)= 0.00272047 RMS(Int)= 0.00536657 Iteration 4 RMS(Cart)= 0.00182054 RMS(Int)= 0.00595700 Iteration 5 RMS(Cart)= 0.00121824 RMS(Int)= 0.00639084 Iteration 6 RMS(Cart)= 0.00081518 RMS(Int)= 0.00669497 Iteration 7 RMS(Cart)= 0.00054546 RMS(Int)= 0.00690382 Iteration 8 RMS(Cart)= 0.00036497 RMS(Int)= 0.00704572 Iteration 9 RMS(Cart)= 0.00024421 RMS(Int)= 0.00714159 Iteration 10 RMS(Cart)= 0.00016340 RMS(Int)= 0.00720612 Iteration 11 RMS(Cart)= 0.00010933 RMS(Int)= 0.00724946 Iteration 12 RMS(Cart)= 0.00007315 RMS(Int)= 0.00727854 Iteration 13 RMS(Cart)= 0.00004895 RMS(Int)= 0.00729803 Iteration 14 RMS(Cart)= 0.00003275 RMS(Int)= 0.00731109 Iteration 15 RMS(Cart)= 0.00002191 RMS(Int)= 0.00731983 Iteration 16 RMS(Cart)= 0.00001466 RMS(Int)= 0.00732568 Iteration 17 RMS(Cart)= 0.00000981 RMS(Int)= 0.00732960 Iteration 18 RMS(Cart)= 0.00000656 RMS(Int)= 0.00733222 Iteration 19 RMS(Cart)= 0.00000439 RMS(Int)= 0.00733397 Iteration 20 RMS(Cart)= 0.00000294 RMS(Int)= 0.00733515 Iteration 21 RMS(Cart)= 0.00000197 RMS(Int)= 0.00733593 Iteration 22 RMS(Cart)= 0.00000132 RMS(Int)= 0.00733646 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00733681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379492 -1.432862 0.158019 2 6 0 0.151415 -0.096874 0.694049 3 6 0 1.714270 -0.100125 0.769278 4 6 0 2.359162 0.113824 2.142729 5 1 0 3.447248 0.057566 2.057210 6 1 0 2.116303 1.091403 2.565048 7 1 0 2.049921 -0.645192 2.864680 8 1 0 -1.467312 -1.416255 0.048050 9 1 0 0.051609 -1.668805 -0.818583 10 1 0 -0.125863 -2.251978 0.838930 11 1 0 2.099773 0.637126 0.058843 12 1 0 2.076675 -1.067581 0.407652 13 6 0 -0.560258 0.206600 2.019289 14 1 0 -1.641887 0.238364 1.864481 15 1 0 -0.360930 -0.560973 2.771971 16 1 0 -0.261179 1.169690 2.437566 17 1 0 -0.138024 0.696453 -0.003656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534294 0.000000 3 C 2.556104 1.564668 0.000000 4 C 3.719078 2.649002 1.532327 0.000000 5 H 4.524626 3.569954 2.164913 1.092891 0.000000 6 H 4.288904 2.961997 2.192295 1.092243 1.760152 7 H 3.721355 2.935408 2.190997 1.092221 1.760227 8 H 1.093491 2.185946 3.517788 4.622848 5.510152 9 H 1.093283 2.183800 2.783254 4.155952 4.772935 10 H 1.094951 2.177694 2.832210 3.670458 4.425531 11 H 3.231322 2.176773 1.094016 2.164188 2.478921 12 H 2.495697 2.175068 1.094569 2.118020 2.421873 13 C 2.486934 1.534548 2.613443 2.923501 4.010456 14 H 2.701602 2.167540 3.546524 4.012646 5.095992 15 H 2.755591 2.189897 2.920550 2.872315 3.923735 16 H 3.461735 2.194145 2.880627 2.840417 3.890235 17 H 2.149053 1.095415 2.159389 3.344005 4.184439 6 7 8 9 10 6 H 0.000000 7 H 1.763504 0.000000 8 H 5.046378 4.571528 0.000000 9 H 4.830183 4.313636 1.766906 0.000000 10 H 4.380067 3.379270 1.767317 1.766051 0.000000 11 H 2.547098 3.085376 4.115895 3.206582 3.729466 12 H 3.052399 2.493214 3.579208 2.442542 2.537710 13 C 2.871360 2.872851 2.709647 3.456160 2.761622 14 H 3.916946 3.925623 2.463262 3.701899 3.090613 15 H 2.984937 2.414102 3.061917 3.780153 2.579032 16 H 2.382184 2.969412 3.721781 4.330981 3.779122 17 H 3.440381 3.848957 2.496641 2.508887 3.066488 11 12 13 14 15 11 H 0.000000 12 H 1.740180 0.000000 13 C 3.332336 3.342802 0.000000 14 H 4.173651 4.201850 1.093113 0.000000 15 H 3.853773 3.433449 1.093358 1.761628 0.000000 16 H 3.393530 3.819881 1.091763 1.761292 1.765495 17 H 2.239456 2.861098 2.123804 2.441595 3.055310 16 17 16 H 0.000000 17 H 2.489716 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8298543 3.4967207 2.6984609 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4802836903 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.32D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.002876 0.004762 -0.005722 Rot= 1.000000 0.000451 0.000216 0.000359 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.825052593 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001530191 0.000715923 -0.004023249 2 6 -0.001538180 -0.001779020 0.004227021 3 6 -0.000487803 -0.004808830 0.000394964 4 6 0.000027927 0.003513528 -0.000482179 5 1 -0.000008619 0.000007138 -0.000012310 6 1 0.000151609 0.000022442 0.000425761 7 1 -0.000177492 -0.000058622 -0.000445006 8 1 0.000148415 0.000073929 0.000004713 9 1 -0.000137514 -0.000492314 -0.000214415 10 1 0.000147391 0.000414184 0.000053435 11 1 0.000906981 0.000744896 0.001915031 12 1 -0.000957509 -0.000001599 -0.002263279 13 6 0.000896222 0.002828919 0.001155532 14 1 0.000128271 0.000073051 -0.000052309 15 1 0.000039679 0.000087403 -0.000170919 16 1 -0.000134958 0.000219719 0.000454973 17 1 -0.000534612 -0.001560748 -0.000967763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004808830 RMS 0.001432981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004349162 RMS 0.000953815 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 61 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.00336 0.00378 0.01269 0.03800 Eigenvalues --- 0.04115 0.04312 0.04452 0.04600 0.04703 Eigenvalues --- 0.04931 0.05207 0.05390 0.05447 0.08051 Eigenvalues --- 0.10561 0.12067 0.12370 0.12607 0.13034 Eigenvalues --- 0.13731 0.15271 0.15490 0.15744 0.16526 Eigenvalues --- 0.18464 0.19107 0.23476 0.28031 0.28605 Eigenvalues --- 0.29164 0.32055 0.32981 0.33361 0.33783 Eigenvalues --- 0.33970 0.34176 0.34365 0.34620 0.34708 Eigenvalues --- 0.34829 0.35009 0.35216 0.358351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.47133760D-04 EMin= 2.89681494D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02768694 RMS(Int)= 0.00048011 Iteration 2 RMS(Cart)= 0.00051941 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010829 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000314 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000349 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89939 0.00026 0.00000 -0.00005 -0.00005 2.89934 R2 2.06640 -0.00015 0.00000 0.00013 0.00013 2.06653 R3 2.06601 0.00024 0.00000 -0.00036 -0.00036 2.06565 R4 2.06916 -0.00024 0.00000 0.00023 0.00023 2.06939 R5 2.95679 -0.00056 0.00000 0.00001 0.00001 2.95680 R6 2.89987 0.00140 0.00000 -0.00116 -0.00116 2.89872 R7 2.07004 -0.00037 0.00000 0.00022 0.00022 2.07026 R8 2.89568 0.00002 0.00000 0.00003 0.00003 2.89571 R9 2.06739 -0.00042 0.00000 0.00035 0.00035 2.06774 R10 2.06844 0.00043 0.00000 -0.00030 -0.00030 2.06813 R11 2.06526 -0.00001 0.00000 -0.00005 -0.00005 2.06522 R12 2.06404 0.00015 0.00000 -0.00073 -0.00073 2.06331 R13 2.06400 -0.00020 0.00000 0.00053 0.00053 2.06453 R14 2.06568 -0.00012 0.00000 -0.00002 -0.00002 2.06567 R15 2.06615 -0.00017 0.00000 -0.00035 -0.00035 2.06580 R16 2.06313 0.00033 0.00000 0.00029 0.00029 2.06342 A1 1.94566 -0.00013 0.00000 -0.00032 -0.00032 1.94534 A2 1.94288 0.00085 0.00000 -0.00145 -0.00145 1.94142 A3 1.93263 -0.00066 0.00000 0.00210 0.00210 1.93472 A4 1.88149 -0.00025 0.00000 0.00039 0.00039 1.88188 A5 1.88004 0.00027 0.00000 -0.00090 -0.00090 1.87914 A6 1.87833 -0.00009 0.00000 0.00018 0.00018 1.87851 A7 1.93972 -0.00190 0.00000 -0.00671 -0.00706 1.93267 A8 1.88961 0.00435 0.00000 0.03492 0.03500 1.92461 A9 1.89301 -0.00167 0.00000 -0.02759 -0.02767 1.86534 A10 2.00658 -0.00159 0.00000 -0.00020 -0.00035 2.00623 A11 1.87135 0.00125 0.00000 -0.00239 -0.00262 1.86874 A12 1.85906 -0.00054 0.00000 -0.00079 -0.00051 1.85855 A13 2.05237 -0.00014 0.00000 0.00009 -0.00015 2.05222 A14 1.89583 0.00129 0.00000 0.00084 0.00057 1.89641 A15 1.89300 -0.00124 0.00000 0.00016 -0.00009 1.89292 A16 1.91735 -0.00218 0.00000 -0.03021 -0.03020 1.88716 A17 1.85479 0.00237 0.00000 0.03040 0.03044 1.88523 A18 1.83840 -0.00009 0.00000 -0.00022 0.00005 1.83845 A19 1.91950 -0.00001 0.00000 -0.00005 -0.00005 1.91945 A20 1.95838 0.00076 0.00000 -0.00031 -0.00031 1.95807 A21 1.95657 -0.00078 0.00000 0.00058 0.00058 1.95715 A22 1.87308 -0.00022 0.00000 0.00068 0.00068 1.87375 A23 1.87322 0.00025 0.00000 -0.00065 -0.00065 1.87257 A24 1.87910 -0.00000 0.00000 -0.00026 -0.00026 1.87885 A25 1.92020 -0.00015 0.00000 0.00003 0.00003 1.92023 A26 1.95102 -0.00023 0.00000 0.00070 0.00070 1.95173 A27 1.95873 0.00062 0.00000 -0.00085 -0.00085 1.95788 A28 1.87369 0.00012 0.00000 0.00042 0.00042 1.87411 A29 1.87516 -0.00020 0.00000 -0.00033 -0.00033 1.87483 A30 1.88137 -0.00019 0.00000 0.00004 0.00004 1.88141 D1 -3.08370 0.00002 0.00000 0.00791 0.00785 -3.07585 D2 0.97992 0.00021 0.00000 -0.01277 -0.01291 0.96701 D3 -1.03074 -0.00057 0.00000 -0.01575 -0.01555 -1.04629 D4 -0.98212 0.00020 0.00000 0.00719 0.00713 -0.97499 D5 3.08151 0.00039 0.00000 -0.01349 -0.01362 3.06788 D6 1.07085 -0.00039 0.00000 -0.01647 -0.01627 1.05458 D7 1.10669 0.00021 0.00000 0.00785 0.00779 1.11448 D8 -1.11287 0.00039 0.00000 -0.01283 -0.01297 -1.12584 D9 -3.12353 -0.00039 0.00000 -0.01581 -0.01562 -3.13914 D10 -2.09440 -0.00313 0.00000 0.00000 0.00001 -2.09439 D11 1.99860 -0.00116 0.00000 0.04074 0.04080 2.03939 D12 0.00899 -0.00108 0.00000 0.04049 0.04048 0.04948 D13 0.05963 -0.00005 0.00000 0.04138 0.04128 0.10091 D14 -2.13056 0.00192 0.00000 0.08212 0.08207 -2.04849 D15 2.16302 0.00200 0.00000 0.08186 0.08176 2.24478 D16 2.12271 -0.00081 0.00000 0.03860 0.03862 2.16133 D17 -0.06748 0.00116 0.00000 0.07934 0.07941 0.01193 D18 -2.05708 0.00124 0.00000 0.07909 0.07910 -1.97798 D19 -1.01089 -0.00002 0.00000 0.00957 0.00960 -1.00129 D20 1.06914 -0.00011 0.00000 0.01056 0.01059 1.07973 D21 -3.09774 -0.00007 0.00000 0.01051 0.01055 -3.08720 D22 3.09183 0.00018 0.00000 -0.00930 -0.00940 3.08243 D23 -1.11132 0.00009 0.00000 -0.00831 -0.00841 -1.11973 D24 1.00498 0.00013 0.00000 -0.00835 -0.00846 0.99652 D25 1.02186 -0.00008 0.00000 -0.00565 -0.00558 1.01628 D26 3.10189 -0.00017 0.00000 -0.00465 -0.00458 3.09731 D27 -1.06499 -0.00013 0.00000 -0.00470 -0.00463 -1.06962 D28 3.11094 0.00003 0.00000 0.01178 0.01178 3.12272 D29 -1.08871 0.00024 0.00000 0.01240 0.01239 -1.07632 D30 1.02840 0.00022 0.00000 0.01226 0.01225 1.04066 D31 -0.99271 -0.00024 0.00000 -0.01383 -0.01367 -1.00638 D32 1.09082 -0.00003 0.00000 -0.01322 -0.01306 1.07777 D33 -3.07525 -0.00004 0.00000 -0.01336 -0.01319 -3.08844 D34 0.98772 -0.00014 0.00000 -0.01262 -0.01278 0.97495 D35 3.07125 0.00007 0.00000 -0.01201 -0.01217 3.05909 D36 -1.09481 0.00005 0.00000 -0.01214 -0.01230 -1.10712 Item Value Threshold Converged? Maximum Force 0.002975 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.090028 0.001800 NO RMS Displacement 0.027663 0.001200 NO Predicted change in Energy=-3.886691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372071 -1.446325 0.156382 2 6 0 0.144309 -0.109800 0.705036 3 6 0 1.707523 -0.105527 0.772386 4 6 0 2.358036 0.097129 2.144916 5 1 0 3.446256 0.059550 2.051534 6 1 0 2.101943 1.063458 2.583981 7 1 0 2.066296 -0.678127 2.857258 8 1 0 -1.459594 -1.438416 0.041897 9 1 0 0.065559 -1.668996 -0.820221 10 1 0 -0.114868 -2.269953 0.830670 11 1 0 2.084760 0.670067 0.099023 12 1 0 2.074661 -1.050455 0.360011 13 6 0 -0.561062 0.231498 2.023719 14 1 0 -1.643052 0.264409 1.871769 15 1 0 -0.362421 -0.516039 2.796218 16 1 0 -0.256102 1.204414 2.414502 17 1 0 -0.148742 0.663493 -0.013526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534265 0.000000 3 C 2.549885 1.564671 0.000000 4 C 3.713489 2.648899 1.532343 0.000000 5 H 4.520938 3.569957 2.164870 1.092865 0.000000 6 H 4.279369 2.956231 2.191797 1.091858 1.760258 7 H 3.718937 2.940934 2.191639 1.092504 1.760014 8 H 1.093561 2.185744 3.512953 4.621135 5.509075 9 H 1.093095 2.182591 2.770718 4.143270 4.760668 10 H 1.095072 2.179270 2.830062 3.666821 4.427042 11 H 3.243212 2.177337 1.094199 2.142106 2.457377 12 H 2.486901 2.174888 1.094409 2.140826 2.444306 13 C 2.517490 1.533935 2.612643 2.924702 4.011102 14 H 2.735791 2.167015 3.545681 4.013889 5.096601 15 H 2.798975 2.189714 2.923882 2.863749 3.923248 16 H 3.484102 2.193116 2.875468 2.851749 3.892289 17 H 2.128397 1.095533 2.157491 3.356125 4.189657 6 7 8 9 10 6 H 0.000000 7 H 1.763255 0.000000 8 H 5.040448 4.575609 0.000000 9 H 4.816821 4.302165 1.767062 0.000000 10 H 4.370353 3.376159 1.766891 1.766110 0.000000 11 H 2.515963 3.070152 4.124489 3.223880 3.743981 12 H 3.068455 2.524865 3.569688 2.410816 2.550046 13 C 2.845637 2.902623 2.742916 3.477431 2.807083 14 H 3.894960 3.952066 2.506332 3.728836 3.137232 15 H 2.934782 2.434885 3.104972 3.819831 2.645917 16 H 2.368326 3.022172 3.749959 4.338592 3.820955 17 H 3.460144 3.866231 2.477787 2.477335 3.052691 11 12 13 14 15 11 H 0.000000 12 H 1.740234 0.000000 13 C 3.301087 3.370218 0.000000 14 H 4.147743 4.223230 1.093103 0.000000 15 H 3.830197 3.487130 1.093172 1.761738 0.000000 16 H 3.335657 3.838987 1.091914 1.761192 1.765494 17 H 2.236345 2.832078 2.122969 2.438559 3.054770 16 17 16 H 0.000000 17 H 2.489868 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7486637 3.5108958 2.6937629 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3560225678 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.35D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000640 -0.007566 0.002374 Rot= 0.999999 0.001088 0.000317 0.001057 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825438994 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112589 -0.000188180 0.000418562 2 6 0.000059593 -0.000070943 -0.000592557 3 6 -0.000012705 0.000538648 -0.000036346 4 6 -0.000081601 -0.000534359 0.000075793 5 1 0.000011555 0.000020572 0.000012907 6 1 -0.000032068 0.000071278 0.000020173 7 1 0.000001974 0.000007987 -0.000036962 8 1 0.000031342 -0.000001439 0.000001673 9 1 -0.000014939 -0.000029132 -0.000019999 10 1 0.000026560 0.000023105 -0.000007788 11 1 0.000002151 0.000030211 0.000122324 12 1 -0.000000078 0.000071890 -0.000068853 13 6 -0.000009179 0.000099259 0.000052673 14 1 -0.000000626 -0.000003187 0.000015335 15 1 0.000018955 -0.000012048 0.000044741 16 1 0.000030316 0.000017041 0.000006487 17 1 0.000081339 -0.000040703 -0.000008163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592557 RMS 0.000155666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399642 RMS 0.000094908 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 61 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-04 DEPred=-3.89D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.0735D+00 5.9913D-01 Trust test= 9.94D-01 RLast= 2.00D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00336 0.00378 0.01273 0.03804 Eigenvalues --- 0.04101 0.04352 0.04459 0.04599 0.04702 Eigenvalues --- 0.04932 0.05206 0.05388 0.05455 0.08052 Eigenvalues --- 0.10507 0.12066 0.12369 0.12600 0.13064 Eigenvalues --- 0.13754 0.15262 0.15486 0.15743 0.16509 Eigenvalues --- 0.18486 0.19143 0.23501 0.28028 0.28458 Eigenvalues --- 0.29156 0.32035 0.32981 0.33364 0.33789 Eigenvalues --- 0.33969 0.34177 0.34359 0.34616 0.34691 Eigenvalues --- 0.34833 0.34998 0.35202 0.358301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.82434567D-06 EMin= 2.90307146D-03 Quartic linear search produced a step of 0.03969. Iteration 1 RMS(Cart)= 0.00227500 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89934 0.00005 -0.00000 0.00002 0.00002 2.89936 R2 2.06653 -0.00003 0.00001 -0.00012 -0.00011 2.06642 R3 2.06565 0.00002 -0.00001 0.00007 0.00005 2.06570 R4 2.06939 -0.00002 0.00001 -0.00003 -0.00002 2.06936 R5 2.95680 -0.00011 0.00000 -0.00019 -0.00019 2.95660 R6 2.89872 0.00011 -0.00005 0.00039 0.00035 2.89907 R7 2.07026 -0.00005 0.00001 -0.00011 -0.00010 2.07016 R8 2.89571 -0.00004 0.00000 0.00001 0.00001 2.89572 R9 2.06774 -0.00005 0.00001 -0.00011 -0.00010 2.06764 R10 2.06813 -0.00004 -0.00001 -0.00021 -0.00022 2.06791 R11 2.06522 0.00001 -0.00000 0.00005 0.00005 2.06526 R12 2.06331 0.00008 -0.00003 0.00018 0.00015 2.06346 R13 2.06453 -0.00003 0.00002 -0.00009 -0.00007 2.06447 R14 2.06567 -0.00000 -0.00000 -0.00001 -0.00001 2.06566 R15 2.06580 0.00004 -0.00001 0.00012 0.00010 2.06590 R16 2.06342 0.00003 0.00001 0.00000 0.00001 2.06343 A1 1.94534 0.00000 -0.00001 -0.00004 -0.00005 1.94528 A2 1.94142 0.00005 -0.00006 0.00024 0.00019 1.94161 A3 1.93472 -0.00004 0.00008 -0.00015 -0.00007 1.93466 A4 1.88188 -0.00002 0.00002 -0.00006 -0.00004 1.88184 A5 1.87914 0.00002 -0.00004 0.00016 0.00013 1.87926 A6 1.87851 -0.00001 0.00001 -0.00016 -0.00016 1.87835 A7 1.93267 0.00017 -0.00028 0.00112 0.00082 1.93349 A8 1.92461 -0.00012 0.00139 -0.00030 0.00109 1.92570 A9 1.86534 0.00010 -0.00110 0.00046 -0.00064 1.86470 A10 2.00623 -0.00017 -0.00001 -0.00047 -0.00049 2.00574 A11 1.86874 -0.00001 -0.00010 -0.00087 -0.00098 1.86775 A12 1.85855 0.00004 -0.00002 0.00007 0.00006 1.85862 A13 2.05222 -0.00025 -0.00001 -0.00110 -0.00111 2.05111 A14 1.89641 0.00009 0.00002 -0.00029 -0.00028 1.89613 A15 1.89292 0.00009 -0.00000 0.00123 0.00122 1.89413 A16 1.88716 0.00018 -0.00120 -0.00050 -0.00170 1.88546 A17 1.88523 -0.00006 0.00121 0.00059 0.00180 1.88703 A18 1.83845 -0.00004 0.00000 0.00019 0.00020 1.83865 A19 1.91945 0.00003 -0.00000 0.00037 0.00037 1.91982 A20 1.95807 -0.00003 -0.00001 -0.00054 -0.00055 1.95752 A21 1.95715 -0.00003 0.00002 0.00011 0.00013 1.95728 A22 1.87375 -0.00000 0.00003 -0.00012 -0.00010 1.87366 A23 1.87257 0.00000 -0.00003 0.00005 0.00003 1.87260 A24 1.87885 0.00002 -0.00001 0.00014 0.00013 1.87897 A25 1.92023 0.00003 0.00000 0.00022 0.00022 1.92045 A26 1.95173 0.00002 0.00003 0.00009 0.00012 1.95185 A27 1.95788 -0.00003 -0.00003 -0.00032 -0.00035 1.95752 A28 1.87411 -0.00001 0.00002 0.00006 0.00008 1.87419 A29 1.87483 0.00001 -0.00001 0.00009 0.00007 1.87491 A30 1.88141 -0.00001 0.00000 -0.00013 -0.00013 1.88128 D1 -3.07585 -0.00012 0.00031 -0.00174 -0.00143 -3.07728 D2 0.96701 0.00006 -0.00051 -0.00174 -0.00226 0.96476 D3 -1.04629 0.00002 -0.00062 -0.00193 -0.00253 -1.04883 D4 -0.97499 -0.00011 0.00028 -0.00167 -0.00139 -0.97638 D5 3.06788 0.00007 -0.00054 -0.00168 -0.00222 3.06566 D6 1.05458 0.00003 -0.00065 -0.00186 -0.00250 1.05208 D7 1.11448 -0.00011 0.00031 -0.00182 -0.00151 1.11297 D8 -1.12584 0.00007 -0.00051 -0.00182 -0.00234 -1.12818 D9 -3.13914 0.00003 -0.00062 -0.00200 -0.00262 3.14143 D10 -2.09439 0.00040 0.00000 0.00000 0.00000 -2.09439 D11 2.03939 0.00027 0.00162 0.00173 0.00335 2.04274 D12 0.04948 0.00022 0.00161 0.00102 0.00263 0.05211 D13 0.10091 0.00025 0.00164 0.00015 0.00179 0.10270 D14 -2.04849 0.00011 0.00326 0.00188 0.00514 -2.04335 D15 2.24478 0.00006 0.00325 0.00118 0.00442 2.24920 D16 2.16133 0.00019 0.00153 -0.00064 0.00089 2.16223 D17 0.01193 0.00006 0.00315 0.00109 0.00425 0.01618 D18 -1.97798 0.00001 0.00314 0.00038 0.00352 -1.97446 D19 -1.00129 -0.00003 0.00038 0.00151 0.00190 -0.99940 D20 1.07973 -0.00001 0.00042 0.00180 0.00222 1.08195 D21 -3.08720 -0.00003 0.00042 0.00146 0.00188 -3.08531 D22 3.08243 -0.00003 -0.00037 0.00063 0.00025 3.08268 D23 -1.11973 -0.00001 -0.00033 0.00091 0.00057 -1.11916 D24 0.99652 -0.00004 -0.00034 0.00058 0.00024 0.99676 D25 1.01628 0.00005 -0.00022 0.00194 0.00172 1.01801 D26 3.09731 0.00007 -0.00018 0.00223 0.00205 3.09936 D27 -1.06962 0.00005 -0.00018 0.00189 0.00171 -1.06791 D28 3.12272 -0.00005 0.00047 0.00292 0.00339 3.12611 D29 -1.07632 -0.00005 0.00049 0.00267 0.00316 -1.07316 D30 1.04066 -0.00006 0.00049 0.00254 0.00302 1.04368 D31 -1.00638 0.00003 -0.00054 0.00131 0.00077 -1.00561 D32 1.07777 0.00003 -0.00052 0.00105 0.00054 1.07831 D33 -3.08844 0.00002 -0.00052 0.00092 0.00041 -3.08803 D34 0.97495 0.00005 -0.00051 0.00157 0.00106 0.97600 D35 3.05909 0.00005 -0.00048 0.00132 0.00083 3.05992 D36 -1.10712 0.00004 -0.00049 0.00119 0.00069 -1.10643 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008951 0.001800 NO RMS Displacement 0.002276 0.001200 NO Predicted change in Energy=-1.457007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372701 -1.447018 0.156243 2 6 0 0.144737 -0.110909 0.704941 3 6 0 1.707855 -0.106428 0.772130 4 6 0 2.356933 0.096221 2.145346 5 1 0 3.445384 0.062486 2.052900 6 1 0 2.097207 1.061287 2.585248 7 1 0 2.067193 -0.680842 2.856480 8 1 0 -1.460352 -1.438857 0.043577 9 1 0 0.063232 -1.669286 -0.821241 10 1 0 -0.114383 -2.271080 0.829555 11 1 0 2.084493 0.671662 0.101401 12 1 0 2.076402 -1.049623 0.357365 13 6 0 -0.559945 0.232620 2.023627 14 1 0 -1.642063 0.265154 1.872533 15 1 0 -0.360507 -0.513337 2.797524 16 1 0 -0.254644 1.206309 2.412227 17 1 0 -0.147409 0.662022 -0.014299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534275 0.000000 3 C 2.550532 1.564568 0.000000 4 C 3.713357 2.647920 1.532348 0.000000 5 H 4.522575 3.569501 2.165159 1.092891 0.000000 6 H 4.276927 2.953259 2.191472 1.091936 1.760279 7 H 3.719058 2.941051 2.191709 1.092469 1.760025 8 H 1.093501 2.185671 3.513358 4.620126 5.509778 9 H 1.093122 2.182754 2.772389 4.144722 4.764313 10 H 1.095059 2.179223 2.830118 3.666446 4.428775 11 H 3.244937 2.177000 1.094147 2.140809 2.455905 12 H 2.489273 2.175620 1.094291 2.142085 2.446576 13 C 2.518605 1.534119 2.612301 2.922602 4.009049 14 H 2.736506 2.167337 3.545548 4.011849 5.094676 15 H 2.801477 2.190005 2.923340 2.860311 3.920567 16 H 3.484760 2.193033 2.874821 2.850238 3.889429 17 H 2.127884 1.095480 2.156615 3.354985 4.188188 6 7 8 9 10 6 H 0.000000 7 H 1.763372 0.000000 8 H 5.036570 4.574995 0.000000 9 H 4.816353 4.303314 1.767008 0.000000 10 H 4.367867 3.375879 1.766914 1.766021 0.000000 11 H 2.514252 3.069205 4.125961 3.227507 3.744996 12 H 3.069175 2.526194 3.571917 2.413700 2.552344 13 C 2.839466 2.903432 2.743203 3.478343 2.809421 14 H 3.888949 3.952422 2.506343 3.729144 3.139123 15 H 2.926578 2.434186 3.106520 3.822464 2.650121 16 H 2.362661 3.024835 3.749819 4.338826 3.823187 17 H 3.457652 3.866409 2.478076 2.475989 3.052256 11 12 13 14 15 11 H 0.000000 12 H 1.740231 0.000000 13 C 3.298600 3.372076 0.000000 14 H 4.146007 4.225086 1.093099 0.000000 15 H 3.827704 3.490057 1.093227 1.761829 0.000000 16 H 3.331264 3.839981 1.091920 1.761242 1.765459 17 H 2.234919 2.830759 2.123138 2.439597 3.055033 16 17 16 H 0.000000 17 H 2.489132 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7474758 3.5120701 2.6942046 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3612194161 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.35D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000348 -0.000688 -0.000238 Rot= 1.000000 0.000092 0.000043 0.000116 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.825440405 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025095 -0.000227113 0.000559235 2 6 0.000035657 0.000014029 -0.000718381 3 6 -0.000008917 0.000875712 0.000083724 4 6 0.000012169 -0.000646828 0.000094258 5 1 -0.000002185 0.000000514 -0.000000124 6 1 0.000001784 -0.000000649 -0.000001616 7 1 0.000001960 -0.000000225 0.000000973 8 1 0.000001051 -0.000001065 0.000000691 9 1 0.000001112 0.000003380 0.000003408 10 1 -0.000000502 -0.000005622 0.000000084 11 1 -0.000010007 -0.000000504 -0.000007905 12 1 -0.000001454 -0.000012649 -0.000001729 13 6 -0.000008718 -0.000004864 -0.000019526 14 1 0.000003318 -0.000002939 -0.000000716 15 1 -0.000001011 0.000001920 0.000005298 16 1 0.000005811 0.000004916 -0.000000356 17 1 -0.000004973 0.000001986 0.000002680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875712 RMS 0.000202189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548511 RMS 0.000105597 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 61 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.41D-06 DEPred=-1.46D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.0735D+00 4.3457D-02 Trust test= 9.69D-01 RLast= 1.45D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00290 0.00336 0.00376 0.01234 0.03839 Eigenvalues --- 0.04103 0.04367 0.04459 0.04599 0.04703 Eigenvalues --- 0.04931 0.05205 0.05388 0.05453 0.08076 Eigenvalues --- 0.10520 0.12067 0.12369 0.12606 0.13165 Eigenvalues --- 0.13758 0.15267 0.15460 0.15763 0.16524 Eigenvalues --- 0.18488 0.19164 0.23832 0.28029 0.28694 Eigenvalues --- 0.29185 0.32252 0.33009 0.33394 0.33790 Eigenvalues --- 0.33970 0.34187 0.34377 0.34615 0.34770 Eigenvalues --- 0.34835 0.34986 0.35189 0.359861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.70127128D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00503 -0.00503 Iteration 1 RMS(Cart)= 0.00015824 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89936 0.00001 0.00000 0.00002 0.00002 2.89938 R2 2.06642 -0.00000 -0.00000 -0.00000 -0.00000 2.06641 R3 2.06570 -0.00000 0.00000 -0.00001 -0.00001 2.06569 R4 2.06936 0.00000 -0.00000 0.00001 0.00001 2.06937 R5 2.95660 0.00000 -0.00000 -0.00002 -0.00002 2.95659 R6 2.89907 -0.00001 0.00000 -0.00006 -0.00006 2.89901 R7 2.07016 0.00000 -0.00000 0.00001 0.00001 2.07017 R8 2.89572 0.00000 0.00000 -0.00001 -0.00001 2.89571 R9 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R10 2.06791 0.00001 -0.00000 0.00004 0.00004 2.06795 R11 2.06526 -0.00000 0.00000 -0.00001 -0.00001 2.06526 R12 2.06346 -0.00000 0.00000 -0.00000 0.00000 2.06346 R13 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R14 2.06566 -0.00000 -0.00000 -0.00001 -0.00001 2.06565 R15 2.06590 0.00000 0.00000 0.00001 0.00001 2.06591 R16 2.06343 0.00001 0.00000 0.00002 0.00002 2.06345 A1 1.94528 0.00000 -0.00000 0.00000 0.00000 1.94528 A2 1.94161 -0.00001 0.00000 -0.00007 -0.00006 1.94154 A3 1.93466 0.00001 -0.00000 0.00005 0.00005 1.93471 A4 1.88184 0.00000 -0.00000 0.00001 0.00001 1.88185 A5 1.87926 -0.00000 0.00000 -0.00001 -0.00001 1.87926 A6 1.87835 -0.00000 -0.00000 0.00001 0.00001 1.87836 A7 1.93349 0.00006 0.00000 -0.00003 -0.00002 1.93347 A8 1.92570 -0.00024 0.00001 0.00009 0.00010 1.92579 A9 1.86470 0.00019 -0.00000 -0.00005 -0.00005 1.86465 A10 2.00574 0.00002 -0.00000 0.00006 0.00005 2.00579 A11 1.86775 0.00000 -0.00000 0.00001 0.00000 1.86775 A12 1.85862 -0.00001 0.00000 -0.00009 -0.00009 1.85853 A13 2.05111 0.00004 -0.00001 0.00016 0.00016 2.05127 A14 1.89613 -0.00003 -0.00000 -0.00009 -0.00010 1.89603 A15 1.89413 -0.00001 0.00001 -0.00011 -0.00010 1.89403 A16 1.88546 0.00021 -0.00001 0.00009 0.00008 1.88554 A17 1.88703 -0.00023 0.00001 -0.00006 -0.00005 1.88698 A18 1.83865 0.00001 0.00000 -0.00000 -0.00000 1.83865 A19 1.91982 -0.00000 0.00000 -0.00003 -0.00003 1.91979 A20 1.95752 -0.00000 -0.00000 0.00002 0.00001 1.95753 A21 1.95728 0.00000 0.00000 0.00002 0.00002 1.95730 A22 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87365 A23 1.87260 -0.00000 0.00000 -0.00001 -0.00001 1.87260 A24 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87898 A25 1.92045 -0.00000 0.00000 0.00000 0.00000 1.92046 A26 1.95185 0.00001 0.00000 0.00008 0.00009 1.95194 A27 1.95752 -0.00001 -0.00000 -0.00008 -0.00008 1.95744 A28 1.87419 -0.00000 0.00000 0.00000 0.00000 1.87419 A29 1.87491 0.00000 0.00000 0.00003 0.00003 1.87493 A30 1.88128 -0.00000 -0.00000 -0.00003 -0.00003 1.88125 D1 -3.07728 -0.00008 -0.00001 0.00005 0.00005 -3.07723 D2 0.96476 0.00003 -0.00001 -0.00007 -0.00008 0.96467 D3 -1.04883 0.00006 -0.00001 0.00002 0.00001 -1.04882 D4 -0.97638 -0.00008 -0.00001 0.00003 0.00002 -0.97636 D5 3.06566 0.00002 -0.00001 -0.00010 -0.00011 3.06555 D6 1.05208 0.00006 -0.00001 -0.00001 -0.00002 1.05206 D7 1.11297 -0.00008 -0.00001 0.00003 0.00002 1.11299 D8 -1.12818 0.00002 -0.00001 -0.00010 -0.00011 -1.12829 D9 3.14143 0.00006 -0.00001 -0.00001 -0.00002 3.14140 D10 -2.09439 0.00055 0.00000 0.00000 -0.00000 -2.09439 D11 2.04274 0.00025 0.00002 -0.00016 -0.00015 2.04260 D12 0.05211 0.00026 0.00001 -0.00005 -0.00004 0.05207 D13 0.10270 0.00029 0.00001 0.00015 0.00015 0.10285 D14 -2.04335 -0.00000 0.00003 -0.00002 0.00001 -2.04334 D15 2.24920 0.00001 0.00002 0.00009 0.00011 2.24931 D16 2.16223 0.00029 0.00000 0.00007 0.00007 2.16230 D17 0.01618 -0.00000 0.00002 -0.00009 -0.00007 0.01611 D18 -1.97446 0.00001 0.00002 0.00002 0.00003 -1.97443 D19 -0.99940 -0.00006 0.00001 0.00013 0.00014 -0.99926 D20 1.08195 -0.00006 0.00001 0.00019 0.00020 1.08215 D21 -3.08531 -0.00006 0.00001 0.00015 0.00016 -3.08516 D22 3.08268 0.00004 0.00000 0.00004 0.00004 3.08272 D23 -1.11916 0.00004 0.00000 0.00010 0.00010 -1.11906 D24 0.99676 0.00004 0.00000 0.00006 0.00006 0.99682 D25 1.01801 0.00003 0.00001 0.00006 0.00007 1.01808 D26 3.09936 0.00003 0.00001 0.00012 0.00013 3.09949 D27 -1.06791 0.00003 0.00001 0.00008 0.00009 -1.06782 D28 3.12611 -0.00011 0.00002 -0.00010 -0.00008 3.12603 D29 -1.07316 -0.00012 0.00002 -0.00011 -0.00010 -1.07326 D30 1.04368 -0.00011 0.00002 -0.00009 -0.00007 1.04361 D31 -1.00561 0.00006 0.00000 -0.00003 -0.00003 -1.00563 D32 1.07831 0.00006 0.00000 -0.00004 -0.00004 1.07827 D33 -3.08803 0.00006 0.00000 -0.00002 -0.00001 -3.08805 D34 0.97600 0.00006 0.00001 -0.00002 -0.00002 0.97599 D35 3.05992 0.00006 0.00000 -0.00003 -0.00003 3.05989 D36 -1.10643 0.00006 0.00000 -0.00001 -0.00001 -1.10643 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-9.786138D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5646 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5341 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0943 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0925 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0932 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4565 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2458 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8476 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8212 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6739 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6217 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7807 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 110.3343 -DE/DX = -0.0002 ! ! A9 A(1,2,17) 106.8396 -DE/DX = 0.0002 ! ! A10 A(3,2,13) 114.9204 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.0143 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.4908 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.5198 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6401 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.5259 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.029 -DE/DX = 0.0002 ! ! A17 A(4,3,12) 108.1191 -DE/DX = -0.0002 ! ! A18 A(11,3,12) 105.347 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9974 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1577 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1439 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3526 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2921 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6572 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.0339 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.8328 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.1578 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3829 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4242 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7895 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.3153 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) 55.2764 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -60.0933 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -55.9422 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 175.6494 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 60.2797 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 63.7685 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -64.6398 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) 179.9905 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -119.9998 -DE/DX = 0.0005 ! ! D11 D(1,2,3,11) 117.0406 -DE/DX = 0.0003 ! ! D12 D(1,2,3,12) 2.9855 -DE/DX = 0.0003 ! ! D13 D(13,2,3,4) 5.8842 -DE/DX = 0.0003 ! ! D14 D(13,2,3,11) -117.0754 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 128.8695 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 123.8865 -DE/DX = 0.0003 ! ! D17 D(17,2,3,11) 0.9269 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -113.1282 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.2612 -DE/DX = -0.0001 ! ! D20 D(1,2,13,15) 61.9912 -DE/DX = -0.0001 ! ! D21 D(1,2,13,16) -176.7754 -DE/DX = -0.0001 ! ! D22 D(3,2,13,14) 176.6243 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -64.1233 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 57.1101 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 58.3276 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 177.58 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -61.1866 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 179.113 -DE/DX = -0.0001 ! ! D29 D(2,3,4,6) -61.4876 -DE/DX = -0.0001 ! ! D30 D(2,3,4,7) 59.7986 -DE/DX = -0.0001 ! ! D31 D(11,3,4,5) -57.617 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 61.7825 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -176.9314 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 55.9209 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 175.3203 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -63.3935 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00909152 RMS(Int)= 0.00630781 Iteration 2 RMS(Cart)= 0.00005660 RMS(Int)= 0.00630771 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00630771 Iteration 1 RMS(Cart)= 0.00608835 RMS(Int)= 0.00422250 Iteration 2 RMS(Cart)= 0.00407658 RMS(Int)= 0.00466630 Iteration 3 RMS(Cart)= 0.00272909 RMS(Int)= 0.00536884 Iteration 4 RMS(Cart)= 0.00182681 RMS(Int)= 0.00595978 Iteration 5 RMS(Cart)= 0.00122276 RMS(Int)= 0.00639412 Iteration 6 RMS(Cart)= 0.00081841 RMS(Int)= 0.00669870 Iteration 7 RMS(Cart)= 0.00054776 RMS(Int)= 0.00690790 Iteration 8 RMS(Cart)= 0.00036661 RMS(Int)= 0.00705009 Iteration 9 RMS(Cart)= 0.00024536 RMS(Int)= 0.00714616 Iteration 10 RMS(Cart)= 0.00016421 RMS(Int)= 0.00721086 Iteration 11 RMS(Cart)= 0.00010990 RMS(Int)= 0.00725432 Iteration 12 RMS(Cart)= 0.00007355 RMS(Int)= 0.00728349 Iteration 13 RMS(Cart)= 0.00004923 RMS(Int)= 0.00730304 Iteration 14 RMS(Cart)= 0.00003295 RMS(Int)= 0.00731614 Iteration 15 RMS(Cart)= 0.00002205 RMS(Int)= 0.00732492 Iteration 16 RMS(Cart)= 0.00001476 RMS(Int)= 0.00733079 Iteration 17 RMS(Cart)= 0.00000988 RMS(Int)= 0.00733473 Iteration 18 RMS(Cart)= 0.00000661 RMS(Int)= 0.00733736 Iteration 19 RMS(Cart)= 0.00000442 RMS(Int)= 0.00733912 Iteration 20 RMS(Cart)= 0.00000296 RMS(Int)= 0.00734030 Iteration 21 RMS(Cart)= 0.00000198 RMS(Int)= 0.00734109 Iteration 22 RMS(Cart)= 0.00000133 RMS(Int)= 0.00734162 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00734197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369036 -1.447694 0.180472 2 6 0 0.149352 -0.096335 0.689684 3 6 0 1.712148 -0.078177 0.761800 4 6 0 2.355276 0.076327 2.144119 5 1 0 3.444054 0.042755 2.055593 6 1 0 2.095991 1.026776 2.615124 7 1 0 2.060206 -0.723507 2.827356 8 1 0 -1.457741 -1.445679 0.078141 9 1 0 0.058233 -1.693640 -0.795188 10 1 0 -0.101631 -2.253475 0.872169 11 1 0 2.082851 0.705828 0.094655 12 1 0 2.091077 -1.016410 0.345073 13 6 0 -0.564370 0.236446 2.006233 14 1 0 -1.646285 0.255052 1.851363 15 1 0 -0.357950 -0.507677 2.780075 16 1 0 -0.273106 1.213617 2.396924 17 1 0 -0.147638 0.676173 -0.028037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534339 0.000000 3 C 2.558289 1.564564 0.000000 4 C 3.687875 2.647884 1.532414 0.000000 5 H 4.503018 3.569329 2.165184 1.092887 0.000000 6 H 4.257568 2.959408 2.191590 1.091984 1.760298 7 H 3.664923 2.935021 2.191829 1.092525 1.760060 8 H 1.093505 2.185741 3.519324 4.596070 5.491206 9 H 1.093142 2.182781 2.787358 4.129009 4.754556 10 H 1.095096 2.179346 2.834413 3.616936 4.386918 11 H 3.264471 2.176222 1.094151 2.161201 2.477462 12 H 2.503049 2.176141 1.094317 2.121425 2.424512 13 C 2.491563 1.534093 2.613453 2.927282 4.013405 14 H 2.706028 2.167322 3.546444 4.016234 5.098856 15 H 2.764361 2.190044 2.922877 2.847296 3.909359 16 H 3.464742 2.192969 2.878124 2.875019 3.912123 17 H 2.145531 1.095489 2.156778 3.367886 4.200355 6 7 8 9 10 6 H 0.000000 7 H 1.763466 0.000000 8 H 5.017801 4.522794 0.000000 9 H 4.814909 4.251103 1.767021 0.000000 10 H 4.315957 3.291975 1.766932 1.766084 0.000000 11 H 2.540855 3.084017 4.143071 3.263181 3.759517 12 H 3.054139 2.499695 3.584638 2.427198 2.572184 13 C 2.841283 2.912757 2.710202 3.458443 2.774876 14 H 3.896603 3.955783 2.464214 3.702298 3.104429 15 H 2.898893 2.428229 3.064284 3.789752 2.598772 16 H 2.386450 3.063016 3.721823 4.330301 3.791439 17 H 3.484694 3.871298 2.495976 2.499383 3.065180 11 12 13 14 15 11 H 0.000000 12 H 1.740368 0.000000 13 C 3.298822 3.373499 0.000000 14 H 4.146767 4.225328 1.093102 0.000000 15 H 3.826432 3.490813 1.093234 1.761837 0.000000 16 H 3.332990 3.843498 1.091942 1.761279 1.765463 17 H 2.234058 2.831236 2.122564 2.440375 3.054706 16 17 16 H 0.000000 17 H 2.486970 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7485254 3.5104532 2.7191735 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5074335396 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.36D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.002753 0.004776 -0.005462 Rot= 1.000000 0.000440 0.000204 0.000358 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.825261566 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001517309 0.000344682 -0.003079527 2 6 -0.001434863 -0.001680050 0.003098189 3 6 -0.000471782 -0.003488401 0.000305213 4 6 -0.000087845 0.002502547 -0.000213240 5 1 -0.000010122 0.000006857 -0.000010371 6 1 0.000135348 0.000023851 0.000425319 7 1 -0.000191169 -0.000046967 -0.000444628 8 1 0.000154019 0.000080215 0.000008328 9 1 -0.000127050 -0.000497170 -0.000204485 10 1 0.000136362 0.000412503 0.000052677 11 1 0.000873708 0.000660684 0.001956572 12 1 -0.000982265 0.000073743 -0.002252313 13 6 0.000917746 0.002827061 0.001073333 14 1 0.000127345 0.000070783 -0.000054179 15 1 0.000053498 0.000064584 -0.000164040 16 1 -0.000116241 0.000233702 0.000451234 17 1 -0.000494000 -0.001588624 -0.000948081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488401 RMS 0.001181582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003988910 RMS 0.000861176 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 62 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.00336 0.00376 0.01231 0.03835 Eigenvalues --- 0.04116 0.04345 0.04452 0.04600 0.04702 Eigenvalues --- 0.04934 0.05202 0.05393 0.05450 0.08077 Eigenvalues --- 0.10539 0.12067 0.12370 0.12610 0.13168 Eigenvalues --- 0.13746 0.15264 0.15460 0.15764 0.16524 Eigenvalues --- 0.18491 0.19155 0.23826 0.28029 0.28690 Eigenvalues --- 0.29190 0.32249 0.33016 0.33392 0.33784 Eigenvalues --- 0.33970 0.34184 0.34377 0.34617 0.34778 Eigenvalues --- 0.34829 0.34986 0.35189 0.359751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.54639463D-04 EMin= 2.90284136D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02884259 RMS(Int)= 0.00050648 Iteration 2 RMS(Cart)= 0.00055228 RMS(Int)= 0.00011042 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011042 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000426 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000473 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89948 0.00020 0.00000 0.00009 0.00009 2.89956 R2 2.06643 -0.00015 0.00000 -0.00008 -0.00008 2.06635 R3 2.06574 0.00024 0.00000 -0.00038 -0.00038 2.06536 R4 2.06943 -0.00024 0.00000 0.00031 0.00031 2.06974 R5 2.95660 -0.00075 0.00000 -0.00084 -0.00084 2.95576 R6 2.89902 0.00136 0.00000 -0.00120 -0.00120 2.89781 R7 2.07017 -0.00037 0.00000 0.00015 0.00015 2.07032 R8 2.89584 -0.00003 0.00000 -0.00022 -0.00022 2.89562 R9 2.06765 -0.00042 0.00000 0.00015 0.00015 2.06779 R10 2.06796 0.00045 0.00000 -0.00002 -0.00002 2.06794 R11 2.06526 -0.00001 0.00000 -0.00008 -0.00008 2.06518 R12 2.06355 0.00017 0.00000 -0.00039 -0.00039 2.06316 R13 2.06457 -0.00019 0.00000 0.00042 0.00042 2.06499 R14 2.06566 -0.00012 0.00000 -0.00014 -0.00014 2.06553 R15 2.06591 -0.00015 0.00000 -0.00004 -0.00004 2.06587 R16 2.06347 0.00034 0.00000 0.00056 0.00056 2.06403 A1 1.94530 -0.00014 0.00000 -0.00027 -0.00027 1.94503 A2 1.94154 0.00084 0.00000 -0.00150 -0.00150 1.94005 A3 1.93471 -0.00066 0.00000 0.00220 0.00220 1.93691 A4 1.88183 -0.00024 0.00000 0.00043 0.00043 1.88225 A5 1.87924 0.00027 0.00000 -0.00088 -0.00088 1.87836 A6 1.87838 -0.00009 0.00000 0.00000 0.00000 1.87839 A7 1.94228 -0.00179 0.00000 -0.00631 -0.00665 1.93562 A8 1.89514 0.00399 0.00000 0.03606 0.03614 1.93128 A9 1.88814 -0.00138 0.00000 -0.02751 -0.02759 1.86056 A10 2.00715 -0.00165 0.00000 -0.00142 -0.00159 2.00556 A11 1.86796 0.00126 0.00000 -0.00296 -0.00319 1.86477 A12 1.85788 -0.00050 0.00000 -0.00087 -0.00059 1.85729 A13 2.05100 -0.00030 0.00000 -0.00028 -0.00053 2.05047 A14 1.89508 0.00131 0.00000 -0.00002 -0.00031 1.89477 A15 1.89481 -0.00120 0.00000 -0.00014 -0.00039 1.89442 A16 1.91302 -0.00178 0.00000 -0.03019 -0.03019 1.88283 A17 1.85942 0.00209 0.00000 0.03118 0.03122 1.89064 A18 1.83882 -0.00009 0.00000 0.00045 0.00073 1.83956 A19 1.91978 0.00000 0.00000 0.00032 0.00032 1.92010 A20 1.95755 0.00074 0.00000 -0.00075 -0.00075 1.95680 A21 1.95731 -0.00079 0.00000 0.00058 0.00058 1.95789 A22 1.87363 -0.00021 0.00000 0.00045 0.00045 1.87408 A23 1.87259 0.00025 0.00000 -0.00062 -0.00062 1.87197 A24 1.87899 0.00001 0.00000 0.00000 0.00000 1.87899 A25 1.92046 -0.00014 0.00000 0.00054 0.00054 1.92100 A26 1.95193 -0.00025 0.00000 0.00131 0.00130 1.95323 A27 1.95744 0.00061 0.00000 -0.00198 -0.00198 1.95546 A28 1.87419 0.00013 0.00000 0.00047 0.00047 1.87466 A29 1.87493 -0.00019 0.00000 0.00018 0.00018 1.87511 A30 1.88125 -0.00018 0.00000 -0.00047 -0.00047 1.88078 D1 -3.08857 -0.00015 0.00000 0.00742 0.00738 -3.08119 D2 0.96838 0.00029 0.00000 -0.01321 -0.01336 0.95503 D3 -1.04123 -0.00048 0.00000 -0.01650 -0.01631 -1.05753 D4 -0.98771 0.00003 0.00000 0.00676 0.00672 -0.98099 D5 3.06924 0.00047 0.00000 -0.01387 -0.01402 3.05522 D6 1.05963 -0.00030 0.00000 -0.01716 -0.01697 1.04267 D7 1.10166 0.00004 0.00000 0.00724 0.00719 1.10886 D8 -1.12457 0.00048 0.00000 -0.01339 -0.01354 -1.13811 D9 -3.13418 -0.00029 0.00000 -0.01668 -0.01649 3.13252 D10 -2.02459 -0.00225 0.00000 0.00000 0.00001 -2.02458 D11 2.07609 -0.00072 0.00000 0.04156 0.04161 2.11770 D12 0.08544 -0.00067 0.00000 0.04112 0.04112 0.12656 D13 0.13944 0.00038 0.00000 0.04249 0.04239 0.18183 D14 -2.04307 0.00192 0.00000 0.08405 0.08400 -1.95907 D15 2.24947 0.00197 0.00000 0.08361 0.08350 2.33297 D16 2.19903 -0.00035 0.00000 0.03851 0.03853 2.23756 D17 0.01652 0.00118 0.00000 0.08007 0.08013 0.09666 D18 -1.97412 0.00123 0.00000 0.07962 0.07964 -1.89449 D19 -1.00737 -0.00013 0.00000 0.01214 0.01217 -0.99520 D20 1.07403 -0.00022 0.00000 0.01393 0.01395 1.08799 D21 -3.09327 -0.00019 0.00000 0.01284 0.01286 -3.08041 D22 3.08709 0.00024 0.00000 -0.00765 -0.00775 3.07934 D23 -1.11469 0.00015 0.00000 -0.00587 -0.00597 -1.12066 D24 1.00119 0.00018 0.00000 -0.00695 -0.00705 0.99414 D25 1.02184 -0.00002 0.00000 -0.00252 -0.00245 1.01939 D26 3.10324 -0.00011 0.00000 -0.00073 -0.00066 3.10258 D27 -1.06406 -0.00008 0.00000 -0.00182 -0.00175 -1.06581 D28 3.11145 -0.00016 0.00000 0.01527 0.01527 3.12672 D29 -1.08786 0.00006 0.00000 0.01557 0.01557 -1.07229 D30 1.02904 0.00003 0.00000 0.01546 0.01545 1.04450 D31 -0.99817 -0.00016 0.00000 -0.01147 -0.01131 -1.00947 D32 1.08571 0.00005 0.00000 -0.01117 -0.01101 1.07470 D33 -3.08057 0.00003 0.00000 -0.01129 -0.01112 -3.09169 D34 0.98309 -0.00004 0.00000 -0.00926 -0.00943 0.97367 D35 3.06697 0.00018 0.00000 -0.00897 -0.00913 3.05784 D36 -1.09931 0.00015 0.00000 -0.00908 -0.00924 -1.10856 Item Value Threshold Converged? Maximum Force 0.003004 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.091840 0.001800 NO RMS Displacement 0.028824 0.001200 NO Predicted change in Energy=-3.927709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361818 -1.461474 0.178601 2 6 0 0.142469 -0.109675 0.700774 3 6 0 1.705048 -0.084072 0.765275 4 6 0 2.353542 0.058833 2.146206 5 1 0 3.442187 0.047647 2.051140 6 1 0 2.078484 0.995780 2.634516 7 1 0 2.078377 -0.758158 2.817700 8 1 0 -1.450078 -1.468129 0.072239 9 1 0 0.071530 -1.693830 -0.797482 10 1 0 -0.090620 -2.272178 0.863294 11 1 0 2.066173 0.736586 0.138022 12 1 0 2.087619 -0.996798 0.298283 13 6 0 -0.564190 0.262197 2.009909 14 1 0 -1.646680 0.280644 1.859611 15 1 0 -0.356560 -0.459078 2.804745 16 1 0 -0.266896 1.249582 2.370000 17 1 0 -0.157156 0.642503 -0.037277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534384 0.000000 3 C 2.552129 1.564119 0.000000 4 C 3.681845 2.646981 1.532297 0.000000 5 H 4.500478 3.568806 2.165283 1.092846 0.000000 6 H 4.245549 2.951193 2.190798 1.091775 1.760389 7 H 3.662519 2.941028 2.192307 1.092746 1.759805 8 H 1.093465 2.185557 3.514361 4.593525 5.490709 9 H 1.092940 2.181594 2.775232 4.116394 4.744335 10 H 1.095260 2.181093 2.832286 3.612950 4.390136 11 H 3.275402 2.175657 1.094229 2.138862 2.455213 12 H 2.495994 2.175452 1.094308 2.144736 2.449128 13 C 2.523031 1.533457 2.611218 2.927984 4.012330 14 H 2.740738 2.167097 3.544668 4.016604 5.097797 15 H 2.810954 2.190390 2.924089 2.836645 3.905787 16 H 3.487272 2.191227 2.870948 2.886981 3.911983 17 H 2.124903 1.095566 2.154021 3.378146 4.203642 6 7 8 9 10 6 H 0.000000 7 H 1.763478 0.000000 8 H 5.008678 4.526765 0.000000 9 H 4.800049 4.239393 1.767101 0.000000 10 H 4.303695 3.288846 1.766462 1.766056 0.000000 11 H 2.509942 3.068400 4.150797 3.280349 3.772326 12 H 3.070575 2.530710 3.576108 2.398159 2.586611 13 C 2.812828 2.945643 2.744702 3.480176 2.821711 14 H 3.871530 3.984105 2.508298 3.729737 3.151329 15 H 2.841659 2.453270 3.111359 3.831960 2.669699 16 H 2.373855 3.119577 3.750411 4.337182 3.834584 17 H 3.501623 3.887203 2.477581 2.467522 3.051364 11 12 13 14 15 11 H 0.000000 12 H 1.740910 0.000000 13 C 3.263099 3.398062 0.000000 14 H 4.117892 4.244360 1.093030 0.000000 15 H 3.796138 3.541963 1.093212 1.762066 0.000000 16 H 3.269266 3.857716 1.092236 1.761574 1.765379 17 H 2.232213 2.799808 2.121622 2.438813 3.054559 16 17 16 H 0.000000 17 H 2.485069 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6684031 3.5261134 2.7151261 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3996103719 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.43D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000798 -0.007708 0.002181 Rot= 0.999999 0.001101 0.000334 0.001129 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825645489 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020679 -0.000534377 0.001461053 2 6 0.000158479 -0.000088013 -0.001720758 3 6 -0.000158948 0.001815835 0.000102282 4 6 -0.000084210 -0.001447182 0.000190311 5 1 0.000019194 -0.000003882 -0.000009512 6 1 -0.000012087 -0.000013864 0.000001555 7 1 -0.000034451 -0.000007160 0.000006766 8 1 -0.000025465 0.000010541 -0.000003826 9 1 -0.000009006 -0.000021345 -0.000031724 10 1 -0.000001713 0.000044331 -0.000022334 11 1 0.000066846 0.000058849 0.000040046 12 1 0.000006087 0.000138667 -0.000035815 13 6 0.000099647 0.000074289 0.000140401 14 1 -0.000028662 0.000025400 0.000003286 15 1 0.000009048 -0.000011981 -0.000060775 16 1 -0.000036389 -0.000025946 0.000005893 17 1 0.000052309 -0.000014161 -0.000066849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815835 RMS 0.000463831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304402 RMS 0.000257967 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 62 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-04 DEPred=-3.93D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.0735D+00 6.0797D-01 Trust test= 9.77D-01 RLast= 2.03D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00336 0.00377 0.01263 0.03839 Eigenvalues --- 0.04101 0.04376 0.04459 0.04599 0.04701 Eigenvalues --- 0.04932 0.05202 0.05389 0.05459 0.08080 Eigenvalues --- 0.10480 0.12066 0.12369 0.12603 0.13218 Eigenvalues --- 0.13767 0.15249 0.15459 0.15764 0.16489 Eigenvalues --- 0.18517 0.19172 0.23865 0.28026 0.28556 Eigenvalues --- 0.29180 0.32203 0.33025 0.33398 0.33792 Eigenvalues --- 0.33969 0.34185 0.34373 0.34614 0.34760 Eigenvalues --- 0.34831 0.34988 0.35190 0.359541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.61960618D-06 EMin= 2.90312027D-03 Quartic linear search produced a step of 0.02176. Iteration 1 RMS(Cart)= 0.00133227 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89956 -0.00002 0.00000 -0.00005 -0.00005 2.89952 R2 2.06635 0.00003 -0.00000 0.00008 0.00008 2.06643 R3 2.06536 0.00003 -0.00001 0.00009 0.00008 2.06544 R4 2.06974 -0.00005 0.00001 -0.00012 -0.00012 2.06962 R5 2.95576 -0.00018 -0.00002 -0.00047 -0.00049 2.95527 R6 2.89781 0.00007 -0.00003 0.00026 0.00023 2.89805 R7 2.07032 0.00002 0.00000 0.00004 0.00005 2.07037 R8 2.89562 -0.00001 -0.00000 0.00013 0.00012 2.89574 R9 2.06779 0.00004 0.00000 0.00019 0.00020 2.06799 R10 2.06794 -0.00010 -0.00000 -0.00034 -0.00034 2.06760 R11 2.06518 0.00002 -0.00000 0.00005 0.00005 2.06523 R12 2.06316 -0.00001 -0.00001 -0.00008 -0.00009 2.06307 R13 2.06499 0.00002 0.00001 0.00004 0.00005 2.06504 R14 2.06553 0.00003 -0.00000 0.00009 0.00009 2.06561 R15 2.06587 -0.00003 -0.00000 -0.00012 -0.00012 2.06575 R16 2.06403 -0.00003 0.00001 -0.00017 -0.00016 2.06387 A1 1.94503 -0.00002 -0.00001 -0.00013 -0.00014 1.94489 A2 1.94005 0.00004 -0.00003 0.00026 0.00023 1.94027 A3 1.93691 -0.00002 0.00005 -0.00005 0.00000 1.93691 A4 1.88225 -0.00001 0.00001 -0.00013 -0.00012 1.88214 A5 1.87836 0.00002 -0.00002 0.00007 0.00005 1.87841 A6 1.87839 -0.00000 0.00000 -0.00002 -0.00002 1.87837 A7 1.93562 0.00027 -0.00014 0.00061 0.00046 1.93608 A8 1.93128 -0.00058 0.00079 -0.00066 0.00013 1.93141 A9 1.86056 0.00042 -0.00060 0.00018 -0.00042 1.86014 A10 2.00556 -0.00009 -0.00003 -0.00021 -0.00025 2.00531 A11 1.86477 -0.00001 -0.00007 -0.00050 -0.00057 1.86420 A12 1.85729 0.00005 -0.00001 0.00062 0.00061 1.85791 A13 2.05047 -0.00034 -0.00001 -0.00123 -0.00124 2.04923 A14 1.89477 0.00013 -0.00001 0.00025 0.00023 1.89501 A15 1.89442 0.00014 -0.00001 0.00125 0.00124 1.89566 A16 1.88283 0.00056 -0.00066 -0.00059 -0.00125 1.88158 A17 1.89064 -0.00039 0.00068 0.00062 0.00130 1.89195 A18 1.83956 -0.00007 0.00002 -0.00023 -0.00021 1.83935 A19 1.92010 0.00000 0.00001 0.00017 0.00017 1.92027 A20 1.95680 0.00000 -0.00002 -0.00028 -0.00029 1.95651 A21 1.95789 -0.00003 0.00001 -0.00006 -0.00005 1.95785 A22 1.87408 0.00001 0.00001 0.00013 0.00014 1.87422 A23 1.87197 0.00002 -0.00001 0.00015 0.00013 1.87211 A24 1.87899 -0.00000 0.00000 -0.00009 -0.00009 1.87891 A25 1.92100 0.00002 0.00001 0.00000 0.00002 1.92101 A26 1.95323 -0.00008 0.00003 -0.00067 -0.00064 1.95260 A27 1.95546 0.00005 -0.00004 0.00053 0.00048 1.95595 A28 1.87466 0.00002 0.00001 0.00004 0.00005 1.87470 A29 1.87511 -0.00003 0.00000 -0.00022 -0.00022 1.87489 A30 1.88078 0.00002 -0.00001 0.00032 0.00031 1.88109 D1 -3.08119 -0.00025 0.00016 -0.00069 -0.00053 -3.08172 D2 0.95503 0.00011 -0.00029 -0.00036 -0.00066 0.95437 D3 -1.05753 0.00012 -0.00035 -0.00086 -0.00121 -1.05875 D4 -0.98099 -0.00025 0.00015 -0.00077 -0.00062 -0.98162 D5 3.05522 0.00011 -0.00030 -0.00044 -0.00075 3.05447 D6 1.04267 0.00012 -0.00037 -0.00094 -0.00131 1.04136 D7 1.10886 -0.00024 0.00016 -0.00065 -0.00050 1.10836 D8 -1.13811 0.00012 -0.00029 -0.00033 -0.00062 -1.13873 D9 3.13252 0.00013 -0.00036 -0.00083 -0.00118 3.13134 D10 -2.02458 0.00130 0.00000 0.00000 -0.00000 -2.02458 D11 2.11770 0.00070 0.00091 0.00148 0.00239 2.12010 D12 0.12656 0.00064 0.00089 0.00098 0.00188 0.12844 D13 0.18183 0.00067 0.00092 -0.00056 0.00036 0.18219 D14 -1.95907 0.00007 0.00183 0.00093 0.00275 -1.95632 D15 2.33297 0.00001 0.00182 0.00042 0.00224 2.33521 D16 2.23756 0.00067 0.00084 -0.00025 0.00059 2.23815 D17 0.09666 0.00007 0.00174 0.00124 0.00298 0.09964 D18 -1.89449 0.00001 0.00173 0.00073 0.00247 -1.89202 D19 -0.99520 -0.00014 0.00026 -0.00137 -0.00111 -0.99631 D20 1.08799 -0.00015 0.00030 -0.00176 -0.00145 1.08653 D21 -3.08041 -0.00015 0.00028 -0.00144 -0.00116 -3.08157 D22 3.07934 0.00005 -0.00017 -0.00147 -0.00164 3.07770 D23 -1.12066 0.00004 -0.00013 -0.00185 -0.00198 -1.12264 D24 0.99414 0.00005 -0.00015 -0.00153 -0.00169 0.99245 D25 1.01939 0.00009 -0.00005 -0.00115 -0.00120 1.01819 D26 3.10258 0.00008 -0.00001 -0.00153 -0.00154 3.10104 D27 -1.06581 0.00008 -0.00004 -0.00121 -0.00125 -1.06706 D28 3.12672 -0.00027 0.00033 -0.00023 0.00011 3.12682 D29 -1.07229 -0.00025 0.00034 -0.00013 0.00021 -1.07208 D30 1.04450 -0.00027 0.00034 -0.00048 -0.00015 1.04435 D31 -1.00947 0.00012 -0.00025 -0.00127 -0.00151 -1.01098 D32 1.07470 0.00014 -0.00024 -0.00117 -0.00141 1.07330 D33 -3.09169 0.00012 -0.00024 -0.00153 -0.00176 -3.09346 D34 0.97367 0.00013 -0.00021 -0.00153 -0.00174 0.97193 D35 3.05784 0.00014 -0.00020 -0.00143 -0.00163 3.05621 D36 -1.10856 0.00012 -0.00020 -0.00179 -0.00199 -1.11055 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.004091 0.001800 NO RMS Displacement 0.001332 0.001200 NO Predicted change in Energy=-9.680501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362023 -1.461891 0.178882 2 6 0 0.142915 -0.110194 0.700617 3 6 0 1.705250 -0.084404 0.764644 4 6 0 2.352435 0.058866 2.146222 5 1 0 3.441215 0.048051 2.052357 6 1 0 2.076360 0.995764 2.633947 7 1 0 2.076678 -0.758054 2.817605 8 1 0 -1.450428 -1.468255 0.073570 9 1 0 0.070216 -1.694458 -0.797692 10 1 0 -0.090346 -2.272599 0.863281 11 1 0 2.066266 0.737744 0.139099 12 1 0 2.089047 -0.995702 0.296296 13 6 0 -0.563118 0.262373 2.010036 14 1 0 -1.645650 0.282341 1.859897 15 1 0 -0.356261 -0.459879 2.804096 16 1 0 -0.264731 1.249117 2.370730 17 1 0 -0.156394 0.641558 -0.038031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534358 0.000000 3 C 2.552294 1.563860 0.000000 4 C 3.681224 2.645815 1.532362 0.000000 5 H 4.500495 3.568057 2.165485 1.092872 0.000000 6 H 4.244188 2.949427 2.190612 1.091729 1.760465 7 H 3.661354 2.939524 2.192354 1.092774 1.759936 8 H 1.093506 2.185465 3.514389 4.592358 5.490260 9 H 1.092984 2.181767 2.776059 4.116952 4.745814 10 H 1.095198 2.181024 2.832330 3.612318 4.389902 11 H 3.276670 2.175679 1.094333 2.138062 2.454937 12 H 2.497772 2.176013 1.094127 2.145626 2.449802 13 C 2.523223 1.533580 2.610891 2.925819 4.010288 14 H 2.741506 2.167251 3.544378 4.014549 5.095893 15 H 2.809948 2.189995 2.924068 2.835301 3.904348 16 H 3.487582 2.191615 2.870299 2.883862 3.908703 17 H 2.124579 1.095590 2.153376 3.377086 4.202947 6 7 8 9 10 6 H 0.000000 7 H 1.763408 0.000000 8 H 5.006511 4.524886 0.000000 9 H 4.799798 4.239472 1.767094 0.000000 10 H 4.302566 3.287738 1.766476 1.766029 0.000000 11 H 2.508175 3.067884 4.151850 3.282895 3.773272 12 H 3.070947 2.532515 3.577820 2.400156 2.588762 13 C 2.809622 2.943121 2.744503 3.480465 2.822171 14 H 3.868008 3.981878 2.508717 3.730242 3.152766 15 H 2.839982 2.451180 3.109629 3.831311 2.668974 16 H 2.369426 3.116188 3.750591 4.337709 3.834749 17 H 3.500017 3.885895 2.477557 2.466862 3.051072 11 12 13 14 15 11 H 0.000000 12 H 1.740709 0.000000 13 C 3.261908 3.399065 0.000000 14 H 4.116656 4.245728 1.093076 0.000000 15 H 3.795411 3.543402 1.093146 1.762080 0.000000 16 H 3.267296 3.857818 1.092153 1.761404 1.765461 17 H 2.231780 2.799000 2.122212 2.439068 3.054635 16 17 16 H 0.000000 17 H 2.486563 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6685629 3.5277964 2.7162008 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4158279350 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.43D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000073 -0.000457 -0.000123 Rot= 1.000000 0.000058 -0.000008 0.000017 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.825646473 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042421 -0.000547174 0.001461640 2 6 0.000105825 -0.000023256 -0.001881630 3 6 -0.000065608 0.002181367 0.000261091 4 6 0.000014785 -0.001626908 0.000163553 5 1 0.000003810 -0.000003753 0.000001596 6 1 0.000002669 -0.000003831 -0.000003258 7 1 -0.000000364 -0.000000369 0.000006862 8 1 0.000000012 0.000002782 0.000002549 9 1 -0.000000970 0.000003484 -0.000000796 10 1 -0.000001850 0.000005625 -0.000000258 11 1 -0.000001453 -0.000000460 -0.000004678 12 1 -0.000005573 0.000001723 0.000002016 13 6 0.000006958 0.000000982 0.000002383 14 1 -0.000001454 0.000002747 -0.000001832 15 1 -0.000001590 -0.000000420 -0.000000900 16 1 -0.000002236 -0.000000340 0.000000426 17 1 -0.000010542 0.000007800 -0.000008763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181367 RMS 0.000514402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391968 RMS 0.000267522 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 62 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.84D-07 DEPred=-9.68D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.49D-03 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00283 0.00334 0.00377 0.01284 0.03873 Eigenvalues --- 0.04116 0.04390 0.04463 0.04599 0.04702 Eigenvalues --- 0.04932 0.05192 0.05394 0.05457 0.08095 Eigenvalues --- 0.10469 0.12066 0.12365 0.12585 0.13212 Eigenvalues --- 0.13807 0.15258 0.15439 0.15755 0.16505 Eigenvalues --- 0.18518 0.19204 0.24059 0.28018 0.28358 Eigenvalues --- 0.29331 0.31786 0.32910 0.33344 0.33799 Eigenvalues --- 0.33966 0.34131 0.34369 0.34612 0.34758 Eigenvalues --- 0.34820 0.34985 0.35181 0.357761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.39015783D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09399 -0.09399 Iteration 1 RMS(Cart)= 0.00021930 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89952 -0.00001 -0.00000 -0.00002 -0.00002 2.89950 R2 2.06643 -0.00000 0.00001 -0.00001 -0.00000 2.06643 R3 2.06544 0.00000 0.00001 -0.00001 -0.00000 2.06544 R4 2.06962 -0.00001 -0.00001 -0.00000 -0.00001 2.06961 R5 2.95527 -0.00003 -0.00005 -0.00005 -0.00010 2.95517 R6 2.89805 -0.00000 0.00002 -0.00002 0.00000 2.89805 R7 2.07037 0.00001 0.00000 0.00004 0.00005 2.07041 R8 2.89574 0.00001 0.00001 0.00002 0.00003 2.89577 R9 2.06799 0.00000 0.00002 -0.00001 0.00001 2.06800 R10 2.06760 -0.00000 -0.00003 0.00002 -0.00001 2.06759 R11 2.06523 0.00000 0.00000 0.00000 0.00001 2.06524 R12 2.06307 -0.00001 -0.00001 -0.00001 -0.00001 2.06306 R13 2.06504 0.00001 0.00001 0.00001 0.00001 2.06506 R14 2.06561 0.00000 0.00001 -0.00000 0.00001 2.06562 R15 2.06575 -0.00000 -0.00001 0.00001 -0.00000 2.06574 R16 2.06387 -0.00000 -0.00001 0.00001 -0.00001 2.06386 A1 1.94489 -0.00000 -0.00001 -0.00001 -0.00003 1.94486 A2 1.94027 -0.00000 0.00002 -0.00004 -0.00002 1.94025 A3 1.93691 -0.00000 0.00000 -0.00000 -0.00000 1.93691 A4 1.88214 0.00000 -0.00001 0.00002 0.00001 1.88214 A5 1.87841 0.00000 0.00000 0.00000 0.00001 1.87841 A6 1.87837 0.00000 -0.00000 0.00004 0.00004 1.87840 A7 1.93608 0.00018 0.00004 -0.00006 -0.00002 1.93606 A8 1.93141 -0.00061 0.00001 -0.00004 -0.00002 1.93138 A9 1.86014 0.00047 -0.00004 0.00001 -0.00003 1.86010 A10 2.00531 0.00003 -0.00002 0.00007 0.00005 2.00536 A11 1.86420 0.00001 -0.00005 0.00012 0.00006 1.86427 A12 1.85791 -0.00002 0.00006 -0.00009 -0.00004 1.85787 A13 2.04923 -0.00001 -0.00012 0.00008 -0.00004 2.04919 A14 1.89501 -0.00001 0.00002 0.00002 0.00005 1.89505 A15 1.89566 0.00002 0.00012 -0.00015 -0.00003 1.89562 A16 1.88158 0.00056 -0.00012 0.00015 0.00004 1.88161 A17 1.89195 -0.00054 0.00012 -0.00012 -0.00000 1.89195 A18 1.83935 -0.00000 -0.00002 0.00002 -0.00000 1.83934 A19 1.92027 0.00000 0.00002 0.00001 0.00002 1.92029 A20 1.95651 -0.00000 -0.00003 0.00001 -0.00001 1.95650 A21 1.95785 0.00001 -0.00000 0.00003 0.00002 1.95787 A22 1.87422 -0.00000 0.00001 -0.00000 0.00001 1.87424 A23 1.87211 -0.00000 0.00001 -0.00004 -0.00003 1.87208 A24 1.87891 -0.00000 -0.00001 -0.00001 -0.00002 1.87889 A25 1.92101 -0.00000 0.00000 -0.00004 -0.00004 1.92097 A26 1.95260 0.00000 -0.00006 0.00006 0.00000 1.95260 A27 1.95595 0.00000 0.00005 -0.00001 0.00004 1.95598 A28 1.87470 0.00000 0.00000 -0.00000 0.00000 1.87471 A29 1.87489 -0.00000 -0.00002 -0.00001 -0.00003 1.87487 A30 1.88109 -0.00000 0.00003 -0.00001 0.00002 1.88112 D1 -3.08172 -0.00022 -0.00005 -0.00008 -0.00013 -3.08186 D2 0.95437 0.00008 -0.00006 -0.00010 -0.00016 0.95421 D3 -1.05875 0.00015 -0.00011 0.00003 -0.00009 -1.05883 D4 -0.98162 -0.00022 -0.00006 -0.00010 -0.00016 -0.98177 D5 3.05447 0.00007 -0.00007 -0.00011 -0.00018 3.05429 D6 1.04136 0.00015 -0.00012 0.00001 -0.00011 1.04125 D7 1.10836 -0.00022 -0.00005 -0.00008 -0.00012 1.10824 D8 -1.13873 0.00008 -0.00006 -0.00009 -0.00015 -1.13888 D9 3.13134 0.00015 -0.00011 0.00004 -0.00008 3.13126 D10 -2.02458 0.00139 -0.00000 0.00000 -0.00000 -2.02458 D11 2.12010 0.00066 0.00022 -0.00028 -0.00006 2.12004 D12 0.12844 0.00066 0.00018 -0.00024 -0.00006 0.12837 D13 0.18219 0.00073 0.00003 -0.00004 -0.00001 0.18218 D14 -1.95632 0.00000 0.00026 -0.00033 -0.00007 -1.95638 D15 2.33521 0.00001 0.00021 -0.00028 -0.00007 2.33514 D16 2.23815 0.00073 0.00006 -0.00004 0.00001 2.23816 D17 0.09964 0.00000 0.00028 -0.00032 -0.00004 0.09960 D18 -1.89202 0.00001 0.00023 -0.00028 -0.00005 -1.89207 D19 -0.99631 -0.00016 -0.00010 -0.00019 -0.00030 -0.99661 D20 1.08653 -0.00017 -0.00014 -0.00018 -0.00032 1.08622 D21 -3.08157 -0.00016 -0.00011 -0.00015 -0.00026 -3.08183 D22 3.07770 0.00009 -0.00015 -0.00014 -0.00029 3.07741 D23 -1.12264 0.00009 -0.00019 -0.00012 -0.00031 -1.12295 D24 0.99245 0.00009 -0.00016 -0.00009 -0.00025 0.99219 D25 1.01819 0.00007 -0.00011 -0.00026 -0.00037 1.01782 D26 3.10104 0.00007 -0.00015 -0.00025 -0.00039 3.10065 D27 -1.06706 0.00007 -0.00012 -0.00021 -0.00033 -1.06739 D28 3.12682 -0.00029 0.00001 -0.00052 -0.00051 3.12631 D29 -1.07208 -0.00029 0.00002 -0.00051 -0.00049 -1.07257 D30 1.04435 -0.00029 -0.00001 -0.00050 -0.00051 1.04384 D31 -1.01098 0.00014 -0.00014 -0.00031 -0.00045 -1.01144 D32 1.07330 0.00014 -0.00013 -0.00030 -0.00043 1.07286 D33 -3.09346 0.00014 -0.00017 -0.00028 -0.00045 -3.09391 D34 0.97193 0.00015 -0.00016 -0.00027 -0.00044 0.97149 D35 3.05621 0.00015 -0.00015 -0.00026 -0.00042 3.05579 D36 -1.11055 0.00015 -0.00019 -0.00025 -0.00043 -1.11098 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-5.642645D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.093 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5639 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5336 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0943 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0928 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0931 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4338 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1694 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9768 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8384 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6247 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6224 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9293 -DE/DX = 0.0002 ! ! A8 A(1,2,13) 110.6614 -DE/DX = -0.0006 ! ! A9 A(1,2,17) 106.578 -DE/DX = 0.0005 ! ! A10 A(3,2,13) 114.8958 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.8109 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.4504 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4121 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.5759 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6131 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.8065 -DE/DX = 0.0006 ! ! A17 A(4,3,12) 108.4006 -DE/DX = -0.0005 ! ! A18 A(11,3,12) 105.3867 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0232 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0998 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1763 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3852 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2638 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6533 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.0659 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.8755 -DE/DX = 0.0 ! ! A27 A(2,13,16) 112.0674 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4125 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4236 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7787 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.5698 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) 54.6813 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -60.6618 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -56.2425 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 175.0085 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 59.6655 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 63.5044 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -65.2446 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 179.4124 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -115.9998 -DE/DX = 0.0014 ! ! D11 D(1,2,3,11) 121.4726 -DE/DX = 0.0007 ! ! D12 D(1,2,3,12) 7.3588 -DE/DX = 0.0007 ! ! D13 D(13,2,3,4) 10.439 -DE/DX = 0.0007 ! ! D14 D(13,2,3,11) -112.0887 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 133.7976 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 128.2366 -DE/DX = 0.0007 ! ! D17 D(17,2,3,11) 5.7089 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -108.4049 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.0845 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 62.2537 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -176.5608 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 176.3392 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -64.3225 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 56.863 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 58.3382 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.6765 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -61.138 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 179.1539 -DE/DX = -0.0003 ! ! D29 D(2,3,4,6) -61.4259 -DE/DX = -0.0003 ! ! D30 D(2,3,4,7) 59.8368 -DE/DX = -0.0003 ! ! D31 D(11,3,4,5) -57.925 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 61.4953 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -177.2421 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 55.6875 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 175.1077 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -63.6296 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00911642 RMS(Int)= 0.00630874 Iteration 2 RMS(Cart)= 0.00005578 RMS(Int)= 0.00630865 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00630865 Iteration 1 RMS(Cart)= 0.00610697 RMS(Int)= 0.00422434 Iteration 2 RMS(Cart)= 0.00409029 RMS(Int)= 0.00466819 Iteration 3 RMS(Cart)= 0.00273904 RMS(Int)= 0.00537110 Iteration 4 RMS(Cart)= 0.00183397 RMS(Int)= 0.00596255 Iteration 5 RMS(Cart)= 0.00122788 RMS(Int)= 0.00639739 Iteration 6 RMS(Cart)= 0.00082205 RMS(Int)= 0.00670241 Iteration 7 RMS(Cart)= 0.00055034 RMS(Int)= 0.00691198 Iteration 8 RMS(Cart)= 0.00036843 RMS(Int)= 0.00705445 Iteration 9 RMS(Cart)= 0.00024664 RMS(Int)= 0.00715074 Iteration 10 RMS(Cart)= 0.00016511 RMS(Int)= 0.00721560 Iteration 11 RMS(Cart)= 0.00011053 RMS(Int)= 0.00725919 Iteration 12 RMS(Cart)= 0.00007399 RMS(Int)= 0.00728844 Iteration 13 RMS(Cart)= 0.00004953 RMS(Int)= 0.00730806 Iteration 14 RMS(Cart)= 0.00003316 RMS(Int)= 0.00732120 Iteration 15 RMS(Cart)= 0.00002220 RMS(Int)= 0.00733001 Iteration 16 RMS(Cart)= 0.00001486 RMS(Int)= 0.00733591 Iteration 17 RMS(Cart)= 0.00000995 RMS(Int)= 0.00733986 Iteration 18 RMS(Cart)= 0.00000666 RMS(Int)= 0.00734251 Iteration 19 RMS(Cart)= 0.00000446 RMS(Int)= 0.00734428 Iteration 20 RMS(Cart)= 0.00000298 RMS(Int)= 0.00734546 Iteration 21 RMS(Cart)= 0.00000200 RMS(Int)= 0.00734626 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00734679 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00734714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357787 -1.461905 0.203483 2 6 0 0.147571 -0.095733 0.685735 3 6 0 1.709331 -0.056137 0.755389 4 6 0 2.351096 0.038675 2.143749 5 1 0 3.440233 0.027618 2.054099 6 1 0 2.075741 0.959571 2.661524 7 1 0 2.070070 -0.799489 2.786239 8 1 0 -1.447065 -1.474100 0.108134 9 1 0 0.066465 -1.718271 -0.770662 10 1 0 -0.077529 -2.253945 0.906076 11 1 0 2.064250 0.771653 0.133796 12 1 0 2.103769 -0.962060 0.285458 13 6 0 -0.568383 0.265840 1.992855 14 1 0 -1.650487 0.272047 1.838405 15 1 0 -0.355381 -0.454825 2.786732 16 1 0 -0.284232 1.255853 2.356096 17 1 0 -0.156232 0.655588 -0.051552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534399 0.000000 3 C 2.560031 1.563813 0.000000 4 C 3.654370 2.645636 1.532447 0.000000 5 H 4.479779 3.567809 2.165568 1.092877 0.000000 6 H 4.222271 2.955545 2.190724 1.091770 1.760495 7 H 3.606094 2.933154 2.192500 1.092834 1.759966 8 H 1.093511 2.185494 3.520283 4.567082 5.470614 9 H 1.093010 2.181811 2.791151 4.098803 4.733890 10 H 1.095221 2.181078 2.836536 3.561763 4.347199 11 H 3.295437 2.175007 1.094341 2.158575 2.476788 12 H 2.513130 2.176569 1.094127 2.125062 2.427693 13 C 2.496259 1.533587 2.612082 2.932189 4.016156 14 H 2.711205 2.167238 3.545278 4.019995 5.101147 15 H 2.772615 2.189999 2.923754 2.825241 3.895663 16 H 3.467761 2.191654 2.873651 2.910595 3.933371 17 H 2.142299 1.095615 2.153609 3.389192 4.214579 6 7 8 9 10 6 H 0.000000 7 H 1.763485 0.000000 8 H 4.985250 4.471866 0.000000 9 H 4.794573 4.184512 1.767109 0.000000 10 H 4.247924 3.203535 1.766494 1.766107 0.000000 11 H 2.534729 3.082851 4.168141 3.317968 3.786540 12 H 3.056001 2.506286 3.591942 2.416164 2.610018 13 C 2.814210 2.953950 2.711392 3.460745 2.787713 14 H 3.877498 3.986116 2.466627 3.703582 3.118344 15 H 2.815413 2.449818 3.066853 3.798592 2.617423 16 H 2.398028 3.154709 3.722655 4.329552 3.803153 17 H 3.526314 3.889309 2.495460 2.490365 3.064087 11 12 13 14 15 11 H 0.000000 12 H 1.740783 0.000000 13 C 3.262316 3.400492 0.000000 14 H 4.117592 4.246069 1.093088 0.000000 15 H 3.794329 3.544161 1.093146 1.762091 0.000000 16 H 3.269317 3.861247 1.092159 1.761401 1.765482 17 H 2.231226 2.799637 2.121644 2.439639 3.054264 16 17 16 H 0.000000 17 H 2.484647 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6680882 3.5254839 2.7420989 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5583523410 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.47D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.002605 0.004762 -0.005218 Rot= 1.000000 0.000429 0.000182 0.000339 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.825643332 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001521846 0.000024664 -0.002171231 2 6 -0.001333056 -0.001626891 0.001966087 3 6 -0.000496437 -0.002218989 0.000353516 4 6 -0.000167644 0.001541130 -0.000043995 5 1 -0.000010514 0.000005998 -0.000007548 6 1 0.000124244 0.000024035 0.000421154 7 1 -0.000205363 -0.000029551 -0.000447672 8 1 0.000158477 0.000088878 0.000010054 9 1 -0.000117557 -0.000501169 -0.000196848 10 1 0.000124360 0.000414638 0.000049312 11 1 0.000842921 0.000568216 0.001990810 12 1 -0.001006650 0.000147976 -0.002230442 13 6 0.000937646 0.002817546 0.000997930 14 1 0.000125223 0.000068023 -0.000055772 15 1 0.000062304 0.000041526 -0.000156234 16 1 -0.000100749 0.000243159 0.000447731 17 1 -0.000459052 -0.001609191 -0.000926853 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817546 RMS 0.000978066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003641337 RMS 0.000797164 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 63 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00334 0.00377 0.01281 0.03863 Eigenvalues --- 0.04130 0.04365 0.04460 0.04599 0.04701 Eigenvalues --- 0.04934 0.05190 0.05399 0.05454 0.08097 Eigenvalues --- 0.10487 0.12066 0.12367 0.12587 0.13210 Eigenvalues --- 0.13800 0.15254 0.15439 0.15757 0.16504 Eigenvalues --- 0.18518 0.19198 0.24051 0.28021 0.28345 Eigenvalues --- 0.29338 0.31783 0.32913 0.33342 0.33793 Eigenvalues --- 0.33966 0.34129 0.34369 0.34614 0.34758 Eigenvalues --- 0.34823 0.34985 0.35182 0.357691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.25404365D-04 EMin= 2.82941852D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02666412 RMS(Int)= 0.00044727 Iteration 2 RMS(Cart)= 0.00048374 RMS(Int)= 0.00010235 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010235 Iteration 1 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000321 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000356 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89959 0.00015 0.00000 -0.00028 -0.00028 2.89932 R2 2.06644 -0.00016 0.00000 -0.00004 -0.00004 2.06640 R3 2.06549 0.00025 0.00000 -0.00028 -0.00028 2.06521 R4 2.06967 -0.00024 0.00000 0.00006 0.00006 2.06973 R5 2.95518 -0.00092 0.00000 -0.00254 -0.00254 2.95264 R6 2.89806 0.00132 0.00000 -0.00085 -0.00085 2.89721 R7 2.07041 -0.00035 0.00000 0.00055 0.00055 2.07096 R8 2.89591 -0.00008 0.00000 0.00002 0.00002 2.89592 R9 2.06800 -0.00043 0.00000 0.00028 0.00028 2.06829 R10 2.06760 0.00047 0.00000 -0.00024 -0.00024 2.06736 R11 2.06524 -0.00001 0.00000 0.00003 0.00003 2.06527 R12 2.06315 0.00019 0.00000 -0.00049 -0.00049 2.06266 R13 2.06516 -0.00019 0.00000 0.00048 0.00048 2.06564 R14 2.06564 -0.00012 0.00000 0.00000 0.00000 2.06564 R15 2.06575 -0.00013 0.00000 -0.00014 -0.00014 2.06561 R16 2.06388 0.00034 0.00000 0.00036 0.00036 2.06424 A1 1.94487 -0.00015 0.00000 -0.00056 -0.00056 1.94431 A2 1.94025 0.00084 0.00000 -0.00113 -0.00113 1.93912 A3 1.93691 -0.00065 0.00000 0.00179 0.00179 1.93870 A4 1.88212 -0.00023 0.00000 0.00036 0.00036 1.88248 A5 1.87840 0.00027 0.00000 -0.00081 -0.00081 1.87758 A6 1.87842 -0.00009 0.00000 0.00036 0.00036 1.87879 A7 1.94493 -0.00167 0.00000 -0.00664 -0.00693 1.93800 A8 1.90080 0.00364 0.00000 0.03441 0.03449 1.93529 A9 1.88361 -0.00111 0.00000 -0.02656 -0.02664 1.85698 A10 2.00678 -0.00170 0.00000 -0.00223 -0.00236 2.00442 A11 1.86454 0.00126 0.00000 -0.00201 -0.00222 1.86232 A12 1.85713 -0.00046 0.00000 0.00004 0.00029 1.85742 A13 2.04897 -0.00046 0.00000 -0.00217 -0.00239 2.04657 A14 1.89415 0.00133 0.00000 0.00115 0.00085 1.89500 A15 1.89646 -0.00117 0.00000 -0.00044 -0.00065 1.89581 A16 1.90920 -0.00141 0.00000 -0.02929 -0.02929 1.87990 A17 1.86437 0.00182 0.00000 0.03100 0.03106 1.89543 A18 1.83945 -0.00009 0.00000 0.00069 0.00096 1.84041 A19 1.92027 0.00001 0.00000 0.00080 0.00080 1.92108 A20 1.95652 0.00072 0.00000 -0.00094 -0.00094 1.95558 A21 1.95788 -0.00080 0.00000 0.00042 0.00042 1.95830 A22 1.87421 -0.00021 0.00000 0.00061 0.00061 1.87482 A23 1.87207 0.00026 0.00000 -0.00070 -0.00070 1.87137 A24 1.87890 0.00002 0.00000 -0.00019 -0.00019 1.87871 A25 1.92097 -0.00014 0.00000 0.00025 0.00025 1.92123 A26 1.95259 -0.00026 0.00000 0.00037 0.00037 1.95296 A27 1.95598 0.00061 0.00000 -0.00093 -0.00093 1.95505 A28 1.87471 0.00013 0.00000 0.00047 0.00047 1.87517 A29 1.87487 -0.00018 0.00000 -0.00016 -0.00016 1.87471 A30 1.88112 -0.00017 0.00000 0.00004 0.00004 1.88116 D1 -3.09322 -0.00031 0.00000 0.00670 0.00665 -3.08658 D2 0.95799 0.00036 0.00000 -0.01177 -0.01190 0.94609 D3 -1.05128 -0.00039 0.00000 -0.01555 -0.01537 -1.06665 D4 -0.99316 -0.00013 0.00000 0.00600 0.00595 -0.98721 D5 3.05805 0.00054 0.00000 -0.01246 -0.01260 3.04546 D6 1.04878 -0.00022 0.00000 -0.01625 -0.01607 1.03272 D7 1.09688 -0.00012 0.00000 0.00690 0.00685 1.10373 D8 -1.13509 0.00056 0.00000 -0.01157 -0.01170 -1.14679 D9 3.13882 -0.00020 0.00000 -0.01535 -0.01517 3.12365 D10 -1.95477 -0.00143 0.00000 0.00000 0.00001 -1.95476 D11 2.15349 -0.00030 0.00000 0.04055 0.04060 2.19409 D12 0.16174 -0.00028 0.00000 0.03937 0.03936 0.20110 D13 0.21884 0.00077 0.00000 0.03951 0.03942 0.25826 D14 -1.95608 0.00190 0.00000 0.08005 0.08001 -1.87607 D15 2.33535 0.00192 0.00000 0.07888 0.07878 2.41413 D16 2.27492 0.00007 0.00000 0.03686 0.03689 2.31180 D17 0.10000 0.00120 0.00000 0.07741 0.07748 0.17747 D18 -1.89176 0.00121 0.00000 0.07623 0.07624 -1.81551 D19 -1.00476 -0.00024 0.00000 0.00738 0.00740 -0.99736 D20 1.07806 -0.00033 0.00000 0.00837 0.00839 1.08645 D21 -3.08998 -0.00031 0.00000 0.00802 0.00804 -3.08194 D22 3.08182 0.00030 0.00000 -0.01032 -0.01041 3.07141 D23 -1.11854 0.00021 0.00000 -0.00933 -0.00942 -1.12796 D24 0.99660 0.00023 0.00000 -0.00968 -0.00977 0.98683 D25 1.02158 0.00003 0.00000 -0.00655 -0.00647 1.01510 D26 3.10440 -0.00006 0.00000 -0.00556 -0.00548 3.09892 D27 -1.06364 -0.00004 0.00000 -0.00591 -0.00584 -1.06948 D28 3.11176 -0.00033 0.00000 0.01035 0.01033 3.12209 D29 -1.08715 -0.00011 0.00000 0.01104 0.01102 -1.07613 D30 1.02930 -0.00015 0.00000 0.01042 0.01040 1.03970 D31 -1.00405 -0.00009 0.00000 -0.01512 -0.01495 -1.01900 D32 1.08022 0.00012 0.00000 -0.01442 -0.01425 1.06597 D33 -3.08651 0.00009 0.00000 -0.01504 -0.01487 -3.10139 D34 0.97865 0.00006 0.00000 -0.01248 -0.01263 0.96603 D35 3.06293 0.00028 0.00000 -0.01178 -0.01193 3.05100 D36 -1.10381 0.00025 0.00000 -0.01240 -0.01255 -1.11636 Item Value Threshold Converged? Maximum Force 0.003018 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.084092 0.001800 NO RMS Displacement 0.026661 0.001200 NO Predicted change in Energy=-3.761907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349703 -1.475084 0.202203 2 6 0 0.141455 -0.108067 0.696127 3 6 0 1.702020 -0.061411 0.757571 4 6 0 2.347647 0.022749 2.144835 5 1 0 3.436574 0.028790 2.051980 6 1 0 2.059961 0.931774 2.676160 7 1 0 2.081438 -0.828590 2.776656 8 1 0 -1.438569 -1.496193 0.103993 9 1 0 0.079526 -1.718617 -0.772889 10 1 0 -0.064904 -2.271100 0.898499 11 1 0 2.048259 0.799004 0.176436 12 1 0 2.098411 -0.940516 0.240958 13 6 0 -0.566589 0.289887 1.996440 14 1 0 -1.649304 0.299153 1.846494 15 1 0 -0.354174 -0.411557 2.807406 16 1 0 -0.274640 1.287249 2.332981 17 1 0 -0.165976 0.622908 -0.060293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534253 0.000000 3 C 2.552738 1.562471 0.000000 4 C 3.645960 2.642566 1.532456 0.000000 5 H 4.474283 3.565793 2.166174 1.092895 0.000000 6 H 4.209503 2.946603 2.189868 1.091511 1.760694 7 H 3.599474 2.934500 2.192995 1.093088 1.759730 8 H 1.093489 2.184946 3.514123 4.561540 5.466922 9 H 1.092863 2.180760 2.778691 4.085321 4.722615 10 H 1.095254 2.182258 2.832774 3.554645 4.345154 11 H 3.304900 2.174571 1.094492 2.137007 2.457298 12 H 2.506098 2.174816 1.094001 2.148196 2.451537 13 C 2.526153 1.533136 2.608600 2.930215 4.012053 14 H 2.746011 2.167024 3.542194 4.017590 5.097203 15 H 2.813929 2.189807 2.924442 2.815575 3.890289 16 H 3.489461 2.190738 2.864958 2.917319 3.928841 17 H 2.122317 1.095906 2.150954 3.397217 4.218179 6 7 8 9 10 6 H 0.000000 7 H 1.763361 0.000000 8 H 4.975015 4.469818 0.000000 9 H 4.779397 4.171220 1.767203 0.000000 10 H 4.234800 3.196106 1.765977 1.766250 0.000000 11 H 2.503274 3.067785 4.175062 3.333998 3.796363 12 H 3.071995 2.538223 3.582982 2.389399 2.623499 13 C 2.787975 2.978553 2.744409 3.481484 2.831221 14 H 3.853207 4.006925 2.510774 3.731141 3.164683 15 H 2.765830 2.471249 3.108180 3.836016 2.680579 16 H 2.386315 3.197613 3.751088 4.336714 3.842340 17 H 3.540956 3.899486 2.477311 2.459838 3.050374 11 12 13 14 15 11 H 0.000000 12 H 1.741438 0.000000 13 C 3.226305 3.420209 0.000000 14 H 4.087899 4.261443 1.093088 0.000000 15 H 3.762864 3.589098 1.093073 1.762334 0.000000 16 H 3.207012 3.869220 1.092349 1.761450 1.765601 17 H 2.233805 2.768121 2.121684 2.437400 3.054380 16 17 16 H 0.000000 17 H 2.486145 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5923631 3.5456392 2.7412418 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5074116966 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.56D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000521 -0.007296 0.001924 Rot= 0.999999 0.001025 0.000243 0.000967 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.826019593 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102921 -0.000777947 0.002097011 2 6 0.000048171 -0.000016704 -0.002785040 3 6 -0.000139708 0.003026419 0.000638975 4 6 0.000080361 -0.002379134 0.000100802 5 1 -0.000018304 0.000026672 -0.000018370 6 1 -0.000012765 0.000043053 0.000017864 7 1 -0.000024270 0.000007100 -0.000043937 8 1 -0.000012008 -0.000015957 -0.000009856 9 1 -0.000008023 -0.000032254 -0.000002072 10 1 0.000012342 -0.000017849 -0.000012546 11 1 -0.000004369 0.000054354 0.000064608 12 1 0.000039315 0.000052406 -0.000089107 13 6 -0.000029278 0.000073262 -0.000003864 14 1 0.000005675 -0.000006506 0.000025684 15 1 0.000002963 0.000007662 0.000008354 16 1 0.000050275 0.000018051 0.000001866 17 1 0.000112542 -0.000062630 0.000009628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026419 RMS 0.000742159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983887 RMS 0.000383096 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 63 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.76D-04 DEPred=-3.76D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.0735D+00 5.8220D-01 Trust test= 1.00D+00 RLast= 1.94D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00334 0.00377 0.01275 0.03874 Eigenvalues --- 0.04115 0.04402 0.04458 0.04599 0.04702 Eigenvalues --- 0.04937 0.05190 0.05393 0.05464 0.08087 Eigenvalues --- 0.10488 0.12066 0.12366 0.12585 0.13214 Eigenvalues --- 0.13819 0.15235 0.15439 0.15755 0.16491 Eigenvalues --- 0.18549 0.19224 0.24065 0.28033 0.28307 Eigenvalues --- 0.29299 0.31772 0.32905 0.33344 0.33804 Eigenvalues --- 0.33969 0.34131 0.34367 0.34611 0.34750 Eigenvalues --- 0.34821 0.34978 0.35172 0.357681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17179312D-06 EMin= 2.83530355D-03 Quartic linear search produced a step of 0.04136. Iteration 1 RMS(Cart)= 0.00177525 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89932 0.00012 -0.00001 0.00025 0.00024 2.89956 R2 2.06640 0.00001 -0.00000 0.00005 0.00005 2.06644 R3 2.06521 0.00001 -0.00001 0.00001 0.00000 2.06521 R4 2.06973 0.00001 0.00000 0.00002 0.00003 2.06976 R5 2.95264 -0.00003 -0.00010 0.00004 -0.00006 2.95258 R6 2.89721 0.00004 -0.00004 -0.00005 -0.00008 2.89713 R7 2.07096 -0.00008 0.00002 -0.00018 -0.00016 2.07080 R8 2.89592 -0.00006 0.00000 -0.00015 -0.00015 2.89577 R9 2.06829 0.00001 0.00001 0.00010 0.00011 2.06840 R10 2.06736 0.00001 -0.00001 -0.00002 -0.00003 2.06733 R11 2.06527 -0.00002 0.00000 -0.00006 -0.00005 2.06522 R12 2.06266 0.00005 -0.00002 0.00010 0.00008 2.06273 R13 2.06564 -0.00002 0.00002 -0.00003 -0.00001 2.06563 R14 2.06564 -0.00001 0.00000 -0.00002 -0.00002 2.06561 R15 2.06561 0.00000 -0.00001 0.00003 0.00002 2.06563 R16 2.06424 0.00003 0.00001 0.00004 0.00005 2.06429 A1 1.94431 0.00002 -0.00002 0.00010 0.00008 1.94438 A2 1.93912 0.00003 -0.00005 -0.00002 -0.00007 1.93905 A3 1.93870 0.00001 0.00007 0.00025 0.00033 1.93902 A4 1.88248 -0.00002 0.00001 -0.00012 -0.00011 1.88237 A5 1.87758 -0.00001 -0.00003 0.00001 -0.00003 1.87756 A6 1.87879 -0.00003 0.00002 -0.00023 -0.00022 1.87857 A7 1.93800 0.00033 -0.00029 0.00077 0.00047 1.93846 A8 1.93529 -0.00082 0.00143 -0.00002 0.00141 1.93669 A9 1.85698 0.00066 -0.00110 0.00034 -0.00076 1.85622 A10 2.00442 -0.00006 -0.00010 0.00001 -0.00010 2.00432 A11 1.86232 -0.00002 -0.00009 -0.00129 -0.00139 1.86092 A12 1.85742 0.00000 0.00001 0.00014 0.00016 1.85758 A13 2.04657 -0.00006 -0.00010 -0.00014 -0.00025 2.04632 A14 1.89500 -0.00002 0.00004 -0.00089 -0.00087 1.89413 A15 1.89581 0.00008 -0.00003 0.00123 0.00119 1.89700 A16 1.87990 0.00079 -0.00121 -0.00022 -0.00143 1.87847 A17 1.89543 -0.00076 0.00128 0.00018 0.00146 1.89689 A18 1.84041 -0.00002 0.00004 -0.00018 -0.00013 1.84028 A19 1.92108 -0.00001 0.00003 -0.00006 -0.00002 1.92105 A20 1.95558 0.00000 -0.00004 -0.00023 -0.00027 1.95531 A21 1.95830 -0.00006 0.00002 -0.00007 -0.00005 1.95825 A22 1.87482 0.00000 0.00003 -0.00005 -0.00003 1.87480 A23 1.87137 0.00004 -0.00003 0.00034 0.00031 1.87168 A24 1.87871 0.00002 -0.00001 0.00009 0.00008 1.87880 A25 1.92123 0.00004 0.00001 0.00039 0.00040 1.92163 A26 1.95296 0.00001 0.00002 0.00009 0.00011 1.95307 A27 1.95505 -0.00005 -0.00004 -0.00049 -0.00052 1.95453 A28 1.87517 -0.00002 0.00002 -0.00005 -0.00003 1.87514 A29 1.87471 0.00002 -0.00001 0.00020 0.00020 1.87490 A30 1.88116 0.00000 0.00000 -0.00014 -0.00014 1.88102 D1 -3.08658 -0.00033 0.00028 -0.00013 0.00014 -3.08643 D2 0.94609 0.00014 -0.00049 -0.00074 -0.00123 0.94485 D3 -1.06665 0.00019 -0.00064 -0.00108 -0.00171 -1.06836 D4 -0.98721 -0.00033 0.00025 -0.00024 0.00000 -0.98720 D5 3.04546 0.00015 -0.00052 -0.00084 -0.00137 3.04409 D6 1.03272 0.00019 -0.00066 -0.00119 -0.00184 1.03087 D7 1.10373 -0.00034 0.00028 -0.00038 -0.00010 1.10363 D8 -1.14679 0.00014 -0.00048 -0.00098 -0.00147 -1.14826 D9 3.12365 0.00018 -0.00063 -0.00133 -0.00195 3.12171 D10 -1.95476 0.00198 0.00000 0.00000 0.00000 -1.95476 D11 2.19409 0.00099 0.00168 0.00113 0.00281 2.19690 D12 0.20110 0.00098 0.00163 0.00117 0.00280 0.20390 D13 0.25826 0.00109 0.00163 0.00064 0.00226 0.26052 D14 -1.87607 0.00009 0.00331 0.00177 0.00507 -1.87100 D15 2.41413 0.00009 0.00326 0.00180 0.00506 2.41919 D16 2.31180 0.00104 0.00153 -0.00007 0.00146 2.31326 D17 0.17747 0.00005 0.00320 0.00106 0.00427 0.18174 D18 -1.81551 0.00004 0.00315 0.00110 0.00425 -1.81126 D19 -0.99736 -0.00022 0.00031 0.00009 0.00039 -0.99697 D20 1.08645 -0.00021 0.00035 0.00034 0.00069 1.08715 D21 -3.08194 -0.00024 0.00033 -0.00012 0.00022 -3.08172 D22 3.07141 0.00008 -0.00043 -0.00095 -0.00139 3.07003 D23 -1.12796 0.00009 -0.00039 -0.00069 -0.00109 -1.12905 D24 0.98683 0.00007 -0.00040 -0.00116 -0.00156 0.98527 D25 1.01510 0.00014 -0.00027 0.00056 0.00029 1.01540 D26 3.09892 0.00015 -0.00023 0.00082 0.00059 3.09951 D27 -1.06948 0.00012 -0.00024 0.00036 0.00012 -1.06936 D28 3.12209 -0.00038 0.00043 0.00154 0.00196 3.12405 D29 -1.07613 -0.00038 0.00046 0.00129 0.00174 -1.07439 D30 1.03970 -0.00039 0.00043 0.00119 0.00162 1.04133 D31 -1.01900 0.00020 -0.00062 0.00007 -0.00054 -1.01954 D32 1.06597 0.00020 -0.00059 -0.00018 -0.00076 1.06520 D33 -3.10139 0.00019 -0.00062 -0.00028 -0.00088 -3.10227 D34 0.96603 0.00020 -0.00052 -0.00016 -0.00069 0.96533 D35 3.05100 0.00020 -0.00049 -0.00042 -0.00092 3.05008 D36 -1.11636 0.00019 -0.00052 -0.00051 -0.00104 -1.11739 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004953 0.001800 NO RMS Displacement 0.001775 0.001200 NO Predicted change in Energy=-1.152955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350001 -1.476049 0.202279 2 6 0 0.141432 -0.109148 0.696643 3 6 0 1.701959 -0.061888 0.757762 4 6 0 2.347482 0.021952 2.145009 5 1 0 3.436354 0.030496 2.052051 6 1 0 2.057848 0.929903 2.677196 7 1 0 2.082889 -0.830600 2.775864 8 1 0 -1.438913 -1.497110 0.104305 9 1 0 0.078896 -1.719117 -0.773075 10 1 0 -0.065040 -2.272635 0.897879 11 1 0 2.046692 0.800841 0.179057 12 1 0 2.099852 -0.938720 0.238485 13 6 0 -0.566387 0.290994 1.996356 14 1 0 -1.649121 0.301165 1.846692 15 1 0 -0.354514 -0.409438 2.808352 16 1 0 -0.273099 1.288507 2.331378 17 1 0 -0.164898 0.621229 -0.060680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534380 0.000000 3 C 2.553224 1.562439 0.000000 4 C 3.646178 2.642273 1.532378 0.000000 5 H 4.475245 3.565549 2.166066 1.092866 0.000000 6 H 4.208510 2.945312 2.189642 1.091552 1.760686 7 H 3.599846 2.934775 2.192888 1.093083 1.759903 8 H 1.093513 2.185130 3.514533 4.561667 5.467679 9 H 1.092863 2.180822 2.779245 4.085709 4.723876 10 H 1.095268 2.182614 2.833606 3.555380 4.346986 11 H 3.305889 2.173935 1.094551 2.135910 2.456155 12 H 2.508349 2.175663 1.093985 2.149196 2.452476 13 C 2.527445 1.533093 2.608455 2.930036 4.011595 14 H 2.747780 2.167268 3.542219 4.017435 5.096812 15 H 2.815900 2.189852 2.924857 2.815475 3.890528 16 H 3.490235 2.190350 2.863684 2.916563 3.926914 17 H 2.121788 1.095822 2.149803 3.396505 4.216825 6 7 8 9 10 6 H 0.000000 7 H 1.763444 0.000000 8 H 4.973680 4.470408 0.000000 9 H 4.778904 4.171381 1.767152 0.000000 10 H 4.234251 3.196857 1.765991 1.766122 0.000000 11 H 2.501495 3.066972 4.175597 3.336011 3.797680 12 H 3.072593 2.539738 3.585061 2.390928 2.626954 13 C 2.785383 2.980649 2.745628 3.482339 2.833760 14 H 3.850542 4.009009 2.512746 3.732394 3.167650 15 H 2.762341 2.473735 3.109794 3.837932 2.684252 16 H 2.383590 3.199822 3.752151 4.336742 3.844469 17 H 3.540034 3.899530 2.477437 2.458488 3.050124 11 12 13 14 15 11 H 0.000000 12 H 1.741388 0.000000 13 C 3.223462 3.422155 0.000000 14 H 4.085305 4.263619 1.093076 0.000000 15 H 3.760819 3.592808 1.093084 1.762315 0.000000 16 H 3.201833 3.869320 1.092378 1.761591 1.765545 17 H 2.231785 2.766231 2.121708 2.437915 3.054435 16 17 16 H 0.000000 17 H 2.485741 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5900586 3.5457174 2.7408564 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5000969170 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.57D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000078 -0.000723 0.000059 Rot= 1.000000 0.000089 0.000018 0.000070 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.826020767 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091558 -0.000787899 0.002241363 2 6 0.000113850 -0.000048209 -0.003024811 3 6 -0.000132076 0.003362262 0.000663533 4 6 0.000084348 -0.002508632 0.000124264 5 1 -0.000000001 0.000004600 -0.000000109 6 1 0.000000285 0.000004217 -0.000002075 7 1 0.000001323 0.000003408 -0.000008934 8 1 0.000001593 -0.000002130 0.000001317 9 1 0.000001712 -0.000007341 0.000002419 10 1 0.000002736 -0.000008176 0.000002113 11 1 -0.000000471 0.000001085 -0.000005940 12 1 -0.000009700 -0.000004797 -0.000003861 13 6 0.000003436 0.000000417 -0.000004357 14 1 0.000007384 -0.000004298 0.000000969 15 1 0.000004365 0.000000131 0.000003720 16 1 0.000011081 0.000004965 0.000001202 17 1 0.000001693 -0.000009603 0.000009186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362262 RMS 0.000803142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002128173 RMS 0.000409148 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 63 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-06 DEPred=-1.15D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.0735D+00 3.7798D-02 Trust test= 1.02D+00 RLast= 1.26D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00286 0.00333 0.00378 0.01295 0.03873 Eigenvalues --- 0.04101 0.04401 0.04461 0.04600 0.04701 Eigenvalues --- 0.04942 0.05180 0.05392 0.05447 0.08110 Eigenvalues --- 0.10467 0.12066 0.12366 0.12535 0.13202 Eigenvalues --- 0.13758 0.15219 0.15419 0.15753 0.16455 Eigenvalues --- 0.18565 0.19031 0.24077 0.27866 0.28331 Eigenvalues --- 0.29216 0.31804 0.32898 0.33335 0.33798 Eigenvalues --- 0.33943 0.34132 0.34369 0.34614 0.34733 Eigenvalues --- 0.34814 0.34960 0.35133 0.357591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.95862008D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97377 0.02623 Iteration 1 RMS(Cart)= 0.00021794 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89956 0.00002 -0.00001 0.00005 0.00005 2.89960 R2 2.06644 -0.00000 -0.00000 -0.00001 -0.00001 2.06643 R3 2.06521 0.00000 -0.00000 0.00001 0.00001 2.06522 R4 2.06976 0.00001 -0.00000 0.00002 0.00002 2.06978 R5 2.95258 -0.00000 0.00000 -0.00000 -0.00000 2.95258 R6 2.89713 -0.00001 0.00000 -0.00002 -0.00002 2.89711 R7 2.07080 -0.00001 0.00000 -0.00004 -0.00004 2.07076 R8 2.89577 0.00001 0.00000 0.00001 0.00001 2.89578 R9 2.06840 0.00000 -0.00000 0.00002 0.00001 2.06842 R10 2.06733 0.00000 0.00000 0.00001 0.00001 2.06734 R11 2.06522 -0.00000 0.00000 -0.00001 -0.00001 2.06521 R12 2.06273 0.00000 -0.00000 0.00001 0.00001 2.06274 R13 2.06563 -0.00001 0.00000 -0.00002 -0.00002 2.06561 R14 2.06561 -0.00001 0.00000 -0.00002 -0.00002 2.06560 R15 2.06563 0.00000 -0.00000 0.00002 0.00002 2.06564 R16 2.06429 0.00001 -0.00000 0.00001 0.00001 2.06431 A1 1.94438 0.00000 -0.00000 0.00000 0.00000 1.94439 A2 1.93905 0.00000 0.00000 0.00002 0.00002 1.93908 A3 1.93902 0.00000 -0.00001 0.00003 0.00002 1.93904 A4 1.88237 -0.00000 0.00000 0.00001 0.00001 1.88238 A5 1.87756 -0.00000 0.00000 0.00000 0.00000 1.87756 A6 1.87857 -0.00001 0.00001 -0.00007 -0.00006 1.87851 A7 1.93846 0.00030 -0.00001 0.00015 0.00014 1.93860 A8 1.93669 -0.00093 -0.00004 0.00007 0.00004 1.93673 A9 1.85622 0.00071 0.00002 -0.00003 -0.00001 1.85620 A10 2.00432 0.00001 0.00000 -0.00024 -0.00024 2.00408 A11 1.86092 0.00002 0.00004 0.00001 0.00005 1.86098 A12 1.85758 -0.00002 -0.00000 0.00005 0.00004 1.85762 A13 2.04632 0.00002 0.00001 0.00012 0.00013 2.04645 A14 1.89413 -0.00003 0.00002 -0.00004 -0.00002 1.89411 A15 1.89700 0.00002 -0.00003 -0.00010 -0.00013 1.89687 A16 1.87847 0.00084 0.00004 -0.00004 -0.00001 1.87846 A17 1.89689 -0.00084 -0.00004 0.00007 0.00004 1.89693 A18 1.84028 -0.00000 0.00000 -0.00002 -0.00002 1.84026 A19 1.92105 0.00000 0.00000 -0.00000 0.00000 1.92106 A20 1.95531 -0.00000 0.00001 -0.00002 -0.00002 1.95529 A21 1.95825 -0.00001 0.00000 -0.00003 -0.00003 1.95822 A22 1.87480 -0.00000 0.00000 -0.00002 -0.00002 1.87478 A23 1.87168 0.00000 -0.00001 0.00004 0.00003 1.87171 A24 1.87880 0.00000 -0.00000 0.00004 0.00004 1.87883 A25 1.92163 -0.00000 -0.00001 0.00007 0.00005 1.92168 A26 1.95307 -0.00000 -0.00000 -0.00004 -0.00004 1.95303 A27 1.95453 -0.00001 0.00001 -0.00007 -0.00006 1.95447 A28 1.87514 0.00000 0.00000 -0.00001 -0.00001 1.87513 A29 1.87490 0.00001 -0.00001 0.00009 0.00008 1.87499 A30 1.88102 0.00000 0.00000 -0.00003 -0.00003 1.88099 D1 -3.08643 -0.00035 -0.00000 0.00010 0.00010 -3.08634 D2 0.94485 0.00013 0.00003 0.00025 0.00028 0.94513 D3 -1.06836 0.00022 0.00004 0.00018 0.00022 -1.06814 D4 -0.98720 -0.00035 -0.00000 0.00013 0.00013 -0.98707 D5 3.04409 0.00013 0.00004 0.00028 0.00031 3.04440 D6 1.03087 0.00023 0.00005 0.00021 0.00025 1.03113 D7 1.10363 -0.00036 0.00000 0.00008 0.00008 1.10371 D8 -1.14826 0.00013 0.00004 0.00022 0.00026 -1.14800 D9 3.12171 0.00022 0.00005 0.00015 0.00020 3.12191 D10 -1.95476 0.00213 -0.00000 0.00000 -0.00000 -1.95477 D11 2.19690 0.00101 -0.00007 0.00001 -0.00007 2.19683 D12 0.20390 0.00102 -0.00007 0.00011 0.00003 0.20393 D13 0.26052 0.00112 -0.00006 0.00003 -0.00003 0.26049 D14 -1.87100 0.00001 -0.00013 0.00003 -0.00010 -1.87110 D15 2.41919 0.00002 -0.00013 0.00013 0.00000 2.41919 D16 2.31326 0.00112 -0.00004 -0.00004 -0.00008 2.31318 D17 0.18174 0.00000 -0.00011 -0.00004 -0.00015 0.18159 D18 -1.81126 0.00001 -0.00011 0.00006 -0.00005 -1.81131 D19 -0.99697 -0.00024 -0.00001 0.00022 0.00021 -0.99676 D20 1.08715 -0.00024 -0.00002 0.00022 0.00021 1.08735 D21 -3.08172 -0.00025 -0.00001 0.00011 0.00010 -3.08162 D22 3.07003 0.00013 0.00004 0.00015 0.00018 3.07021 D23 -1.12905 0.00013 0.00003 0.00015 0.00018 -1.12886 D24 0.98527 0.00013 0.00004 0.00004 0.00008 0.98535 D25 1.01540 0.00012 -0.00001 0.00024 0.00023 1.01563 D26 3.09951 0.00012 -0.00002 0.00025 0.00023 3.09974 D27 -1.06936 0.00011 -0.00000 0.00013 0.00013 -1.06923 D28 3.12405 -0.00044 -0.00005 0.00042 0.00037 3.12442 D29 -1.07439 -0.00044 -0.00005 0.00038 0.00033 -1.07405 D30 1.04133 -0.00044 -0.00004 0.00039 0.00035 1.04167 D31 -1.01954 0.00022 0.00001 0.00042 0.00043 -1.01911 D32 1.06520 0.00022 0.00002 0.00038 0.00040 1.06560 D33 -3.10227 0.00022 0.00002 0.00039 0.00041 -3.10186 D34 0.96533 0.00023 0.00002 0.00041 0.00042 0.96576 D35 3.05008 0.00023 0.00002 0.00036 0.00039 3.05047 D36 -1.11739 0.00023 0.00003 0.00038 0.00040 -1.11699 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.573101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5624 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5331 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,12) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0931 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0931 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.405 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0996 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0979 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8517 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5762 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6343 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0657 -DE/DX = 0.0003 ! ! A8 A(1,2,13) 110.9644 -DE/DX = -0.0009 ! ! A9 A(1,2,17) 106.3534 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 114.8391 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.6231 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.4316 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.2457 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.5255 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6904 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.6283 -DE/DX = 0.0008 ! ! A17 A(4,3,12) 108.684 -DE/DX = -0.0008 ! ! A18 A(11,3,12) 105.4402 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0683 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.031 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1994 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4179 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2394 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.647 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.101 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.9025 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.9861 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4378 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.424 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7745 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.8397 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) 54.1361 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -61.2125 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -56.5625 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 174.4133 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 59.0647 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 63.2336 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -65.7906 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 178.8608 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -111.9998 -DE/DX = 0.0021 ! ! D11 D(1,2,3,11) 125.8731 -DE/DX = 0.001 ! ! D12 D(1,2,3,12) 11.6825 -DE/DX = 0.001 ! ! D13 D(13,2,3,4) 14.927 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) -107.2002 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 138.6092 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 132.5401 -DE/DX = 0.0011 ! ! D17 D(17,2,3,11) 10.413 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -103.7776 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.122 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 62.2889 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) -176.5698 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 175.8995 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -64.6896 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 56.4517 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 58.1779 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.5889 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -61.2698 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 178.9951 -DE/DX = -0.0004 ! ! D29 D(2,3,4,6) -61.5578 -DE/DX = -0.0004 ! ! D30 D(2,3,4,7) 59.6635 -DE/DX = -0.0004 ! ! D31 D(11,3,4,5) -58.4155 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 61.0316 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) -177.7471 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 55.3096 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 174.7567 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -64.022 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00914604 RMS(Int)= 0.00630967 Iteration 2 RMS(Cart)= 0.00005502 RMS(Int)= 0.00630957 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00630957 Iteration 1 RMS(Cart)= 0.00612850 RMS(Int)= 0.00422607 Iteration 2 RMS(Cart)= 0.00410582 RMS(Int)= 0.00466997 Iteration 3 RMS(Cart)= 0.00275015 RMS(Int)= 0.00537321 Iteration 4 RMS(Cart)= 0.00184187 RMS(Int)= 0.00596514 Iteration 5 RMS(Cart)= 0.00123347 RMS(Int)= 0.00640046 Iteration 6 RMS(Cart)= 0.00082599 RMS(Int)= 0.00670589 Iteration 7 RMS(Cart)= 0.00055311 RMS(Int)= 0.00691579 Iteration 8 RMS(Cart)= 0.00037037 RMS(Int)= 0.00705853 Iteration 9 RMS(Cart)= 0.00024800 RMS(Int)= 0.00715503 Iteration 10 RMS(Cart)= 0.00016606 RMS(Int)= 0.00722004 Iteration 11 RMS(Cart)= 0.00011119 RMS(Int)= 0.00726374 Iteration 12 RMS(Cart)= 0.00007445 RMS(Int)= 0.00729308 Iteration 13 RMS(Cart)= 0.00004985 RMS(Int)= 0.00731275 Iteration 14 RMS(Cart)= 0.00003338 RMS(Int)= 0.00732594 Iteration 15 RMS(Cart)= 0.00002235 RMS(Int)= 0.00733478 Iteration 16 RMS(Cart)= 0.00001497 RMS(Int)= 0.00734070 Iteration 17 RMS(Cart)= 0.00001002 RMS(Int)= 0.00734467 Iteration 18 RMS(Cart)= 0.00000671 RMS(Int)= 0.00734733 Iteration 19 RMS(Cart)= 0.00000449 RMS(Int)= 0.00734911 Iteration 20 RMS(Cart)= 0.00000301 RMS(Int)= 0.00735030 Iteration 21 RMS(Cart)= 0.00000201 RMS(Int)= 0.00735109 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00735163 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00735199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345530 -1.475425 0.227077 2 6 0 0.146024 -0.094886 0.682088 3 6 0 1.705800 -0.033753 0.749879 4 6 0 2.346643 0.001404 2.141460 5 1 0 3.435848 0.010553 2.052584 6 1 0 2.057190 0.891501 2.703194 7 1 0 2.077907 -0.871500 2.742078 8 1 0 -1.435098 -1.501737 0.138082 9 1 0 0.076554 -1.742669 -0.744951 10 1 0 -0.053115 -2.253052 0.940864 11 1 0 2.044205 0.834312 0.175412 12 1 0 2.114523 -0.904852 0.229339 13 6 0 -0.572445 0.294270 1.979289 14 1 0 -1.654597 0.290217 1.825192 15 1 0 -0.354602 -0.404266 2.791351 16 1 0 -0.293738 1.295184 2.316659 17 1 0 -0.164138 0.635079 -0.074041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534454 0.000000 3 C 2.561191 1.562445 0.000000 4 C 3.618519 2.642302 1.532453 0.000000 5 H 4.454147 3.565434 2.166118 1.092864 0.000000 6 H 4.184084 2.951336 2.189751 1.091605 1.760699 7 H 3.544433 2.928969 2.192976 1.093126 1.759950 8 H 1.093513 2.185205 3.520585 4.535915 5.447794 9 H 1.092892 2.180930 2.794523 4.065275 4.710080 10 H 1.095309 2.182728 2.838230 3.504688 4.304961 11 H 3.323911 2.173297 1.094562 2.156513 2.477706 12 H 2.525355 2.176238 1.093997 2.128705 2.430656 13 C 2.500712 1.533092 2.609492 2.938221 4.018990 14 H 2.717558 2.167309 3.543095 4.024097 5.103190 15 H 2.779022 2.189825 2.924063 2.807784 3.883988 16 H 3.470636 2.190322 2.866884 2.945534 3.953457 17 H 2.139580 1.095802 2.150081 3.407933 4.227584 6 7 8 9 10 6 H 0.000000 7 H 1.763552 0.000000 8 H 4.950098 4.418054 0.000000 9 H 4.769851 4.113845 1.767169 0.000000 10 H 4.177009 3.113569 1.766016 1.766149 0.000000 11 H 2.528462 3.081997 4.190951 3.370393 3.810050 12 H 3.057798 2.513227 3.600612 2.409252 2.650012 13 C 2.792079 2.994200 2.712906 3.462919 2.799443 14 H 3.861320 4.015202 2.470956 3.706096 3.132890 15 H 2.739257 2.477465 3.067858 3.805608 2.633098 16 H 2.416450 3.240401 3.724469 4.328871 3.813225 17 H 3.565542 3.902188 2.495259 2.482285 3.063276 11 12 13 14 15 11 H 0.000000 12 H 1.741420 0.000000 13 C 3.223736 3.423451 0.000000 14 H 4.086434 4.263941 1.093075 0.000000 15 H 3.759187 3.593197 1.093093 1.762315 0.000000 16 H 3.203641 3.872568 1.092394 1.761657 1.765550 17 H 2.231299 2.766897 2.121092 2.438747 3.054011 16 17 16 H 0.000000 17 H 2.483543 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5893531 3.5419785 2.7672133 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6343918534 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.64D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.002478 0.004759 -0.004971 Rot= 1.000000 0.000419 0.000171 0.000343 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.826170024 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001523838 -0.000222771 -0.001365523 2 6 -0.001256442 -0.001590358 0.000908795 3 6 -0.000543481 -0.001113509 0.000534166 4 6 -0.000204389 0.000705574 0.000027345 5 1 -0.000012632 0.000007381 -0.000007072 6 1 0.000119128 0.000022763 0.000417770 7 1 -0.000214911 -0.000007501 -0.000449313 8 1 0.000163199 0.000097909 0.000009513 9 1 -0.000107424 -0.000508104 -0.000190841 10 1 0.000112238 0.000416867 0.000038089 11 1 0.000814227 0.000472675 0.002012924 12 1 -0.001023395 0.000220053 -0.002199358 13 6 0.000947588 0.002793412 0.000926784 14 1 0.000124468 0.000064231 -0.000057734 15 1 0.000069975 0.000021964 -0.000151378 16 1 -0.000089125 0.000248620 0.000443967 17 1 -0.000422864 -0.001629206 -0.000898135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793412 RMS 0.000850468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003322255 RMS 0.000760640 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 64 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00333 0.00378 0.01292 0.03866 Eigenvalues --- 0.04114 0.04375 0.04457 0.04601 0.04701 Eigenvalues --- 0.04945 0.05178 0.05396 0.05445 0.08113 Eigenvalues --- 0.10484 0.12065 0.12368 0.12540 0.13198 Eigenvalues --- 0.13752 0.15218 0.15416 0.15755 0.16457 Eigenvalues --- 0.18562 0.19028 0.24070 0.27860 0.28327 Eigenvalues --- 0.29221 0.31803 0.32901 0.33334 0.33791 Eigenvalues --- 0.33943 0.34130 0.34370 0.34616 0.34737 Eigenvalues --- 0.34815 0.34959 0.35133 0.357511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.16392910D-04 EMin= 2.85860815D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02690453 RMS(Int)= 0.00044454 Iteration 2 RMS(Cart)= 0.00047950 RMS(Int)= 0.00009785 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009785 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000338 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000375 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89970 0.00010 0.00000 0.00042 0.00042 2.90012 R2 2.06644 -0.00017 0.00000 -0.00013 -0.00013 2.06631 R3 2.06527 0.00025 0.00000 -0.00017 -0.00017 2.06510 R4 2.06983 -0.00024 0.00000 0.00034 0.00034 2.07018 R5 2.95259 -0.00104 0.00000 -0.00273 -0.00273 2.94986 R6 2.89712 0.00128 0.00000 -0.00104 -0.00104 2.89609 R7 2.07076 -0.00035 0.00000 -0.00020 -0.00020 2.07056 R8 2.89592 -0.00012 0.00000 -0.00015 -0.00015 2.89576 R9 2.06842 -0.00043 0.00000 0.00048 0.00048 2.06891 R10 2.06736 0.00049 0.00000 0.00005 0.00005 2.06740 R11 2.06521 -0.00001 0.00000 -0.00011 -0.00011 2.06511 R12 2.06283 0.00020 0.00000 -0.00020 -0.00020 2.06263 R13 2.06571 -0.00019 0.00000 0.00008 0.00008 2.06579 R14 2.06561 -0.00011 0.00000 -0.00024 -0.00024 2.06537 R15 2.06565 -0.00011 0.00000 0.00011 0.00011 2.06575 R16 2.06433 0.00034 0.00000 0.00054 0.00054 2.06487 A1 1.94440 -0.00016 0.00000 -0.00038 -0.00038 1.94402 A2 1.93908 0.00084 0.00000 -0.00048 -0.00048 1.93860 A3 1.93905 -0.00064 0.00000 0.00203 0.00203 1.94108 A4 1.88236 -0.00023 0.00000 0.00034 0.00034 1.88270 A5 1.87754 0.00027 0.00000 -0.00088 -0.00088 1.87666 A6 1.87853 -0.00009 0.00000 -0.00071 -0.00071 1.87782 A7 1.94751 -0.00156 0.00000 -0.00490 -0.00510 1.94240 A8 1.90620 0.00332 0.00000 0.03469 0.03477 1.94098 A9 1.87973 -0.00088 0.00000 -0.02598 -0.02606 1.85367 A10 2.00556 -0.00173 0.00000 -0.00625 -0.00640 1.99916 A11 1.86130 0.00126 0.00000 -0.00199 -0.00217 1.85913 A12 1.85679 -0.00042 0.00000 0.00150 0.00173 1.85852 A13 2.04627 -0.00055 0.00000 -0.00107 -0.00129 2.04498 A14 1.89325 0.00133 0.00000 0.00042 0.00015 1.89340 A15 1.89776 -0.00114 0.00000 -0.00191 -0.00214 1.89562 A16 1.90616 -0.00110 0.00000 -0.02923 -0.02922 1.87693 A17 1.86932 0.00157 0.00000 0.03169 0.03175 1.90107 A18 1.84030 -0.00008 0.00000 0.00075 0.00102 1.84132 A19 1.92104 0.00002 0.00000 0.00082 0.00082 1.92186 A20 1.95531 0.00070 0.00000 -0.00120 -0.00120 1.95411 A21 1.95823 -0.00080 0.00000 -0.00023 -0.00023 1.95801 A22 1.87475 -0.00020 0.00000 0.00022 0.00022 1.87498 A23 1.87170 0.00026 0.00000 0.00001 0.00001 1.87172 A24 1.87884 0.00003 0.00000 0.00043 0.00043 1.87927 A25 1.92168 -0.00014 0.00000 0.00142 0.00142 1.92310 A26 1.95302 -0.00028 0.00000 -0.00048 -0.00048 1.95254 A27 1.95447 0.00060 0.00000 -0.00183 -0.00183 1.95264 A28 1.87513 0.00014 0.00000 0.00023 0.00023 1.87536 A29 1.87499 -0.00018 0.00000 0.00115 0.00115 1.87614 A30 1.88100 -0.00017 0.00000 -0.00038 -0.00038 1.88061 D1 -3.09774 -0.00044 0.00000 0.00814 0.00811 -3.08963 D2 0.94898 0.00043 0.00000 -0.00690 -0.00705 0.94193 D3 -1.06062 -0.00032 0.00000 -0.01268 -0.01250 -1.07313 D4 -0.99849 -0.00026 0.00000 0.00799 0.00797 -0.99052 D5 3.04823 0.00061 0.00000 -0.00705 -0.00720 3.04103 D6 1.03863 -0.00014 0.00000 -0.01282 -0.01265 1.02598 D7 1.09232 -0.00025 0.00000 0.00813 0.00811 1.10043 D8 -1.14414 0.00062 0.00000 -0.00690 -0.00705 -1.15120 D9 3.12944 -0.00013 0.00000 -0.01268 -0.01251 3.11694 D10 -1.88496 -0.00072 0.00000 0.00000 0.00001 -1.88495 D11 2.23024 0.00005 0.00000 0.04003 0.04007 2.27031 D12 0.23728 0.00005 0.00000 0.03991 0.03990 0.27718 D13 0.29722 0.00110 0.00000 0.03824 0.03816 0.33538 D14 -1.87076 0.00188 0.00000 0.07827 0.07822 -1.79254 D15 2.41946 0.00187 0.00000 0.07815 0.07805 2.49751 D16 2.34995 0.00042 0.00000 0.03512 0.03516 2.38510 D17 0.18197 0.00120 0.00000 0.07515 0.07522 0.25719 D18 -1.81099 0.00120 0.00000 0.07503 0.07505 -1.73595 D19 -1.00493 -0.00033 0.00000 0.00894 0.00891 -0.99601 D20 1.07918 -0.00043 0.00000 0.00986 0.00984 1.08902 D21 -3.08979 -0.00041 0.00000 0.00772 0.00770 -3.08209 D22 3.07465 0.00035 0.00000 -0.00848 -0.00854 3.06611 D23 -1.12443 0.00026 0.00000 -0.00756 -0.00762 -1.13204 D24 0.98978 0.00027 0.00000 -0.00969 -0.00975 0.98003 D25 1.01937 0.00007 0.00000 -0.00342 -0.00334 1.01604 D26 3.10348 -0.00002 0.00000 -0.00249 -0.00241 3.10107 D27 -1.06549 -0.00001 0.00000 -0.00463 -0.00455 -1.07004 D28 3.10991 -0.00047 0.00000 0.01550 0.01549 3.12541 D29 -1.08859 -0.00026 0.00000 0.01555 0.01555 -1.07304 D30 1.02718 -0.00030 0.00000 0.01508 0.01507 1.04225 D31 -1.01181 -0.00003 0.00000 -0.00969 -0.00953 -1.02134 D32 1.07287 0.00018 0.00000 -0.00964 -0.00948 1.06339 D33 -3.09455 0.00015 0.00000 -0.01011 -0.00995 -3.10450 D34 0.97296 0.00015 0.00000 -0.00677 -0.00692 0.96604 D35 3.05765 0.00036 0.00000 -0.00671 -0.00687 3.05078 D36 -1.10977 0.00032 0.00000 -0.00719 -0.00734 -1.11712 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.084527 0.001800 NO RMS Displacement 0.026920 0.001200 NO Predicted change in Energy=-3.707856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339324 -1.488865 0.224696 2 6 0 0.139687 -0.107468 0.691093 3 6 0 1.697950 -0.039048 0.753158 4 6 0 2.342395 -0.013489 2.143195 5 1 0 3.430956 0.017952 2.052236 6 1 0 2.036998 0.862238 2.718697 7 1 0 2.091834 -0.900644 2.730726 8 1 0 -1.428176 -1.522370 0.130342 9 1 0 0.089556 -1.746062 -0.746967 10 1 0 -0.045441 -2.270572 0.933687 11 1 0 2.027471 0.858691 0.220142 12 1 0 2.107219 -0.881505 0.187780 13 6 0 -0.568130 0.318078 1.982060 14 1 0 -1.651308 0.316882 1.836273 15 1 0 -0.348048 -0.360931 2.810001 16 1 0 -0.279464 1.325445 2.291631 17 1 0 -0.172741 0.602049 -0.083195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534678 0.000000 3 C 2.555725 1.560999 0.000000 4 C 3.612339 2.639953 1.532372 0.000000 5 H 4.452574 3.563831 2.166601 1.092807 0.000000 6 H 4.170688 2.941309 2.188747 1.091497 1.760712 7 H 3.540724 2.932595 2.192776 1.093169 1.759947 8 H 1.093446 2.185082 3.515794 4.532715 5.447700 9 H 1.092802 2.180716 2.784099 4.053410 4.702365 10 H 1.095491 2.184524 2.837552 3.501299 4.309737 11 H 3.333580 2.172323 1.094818 2.134949 2.456254 12 H 2.521076 2.173394 1.094023 2.152302 2.457132 13 C 2.530953 1.532543 2.602472 2.933779 4.010946 14 H 2.753036 2.167758 3.537988 4.019081 5.095626 15 H 2.820659 2.189040 2.918958 2.793533 3.872806 16 H 3.492298 2.188755 2.852877 2.947698 3.941328 17 H 2.120017 1.095696 2.147087 3.414910 4.229405 6 7 8 9 10 6 H 0.000000 7 H 1.763775 0.000000 8 H 4.938965 4.420296 0.000000 9 H 4.754639 4.101000 1.767263 0.000000 10 H 4.163810 3.110306 1.765538 1.765767 0.000000 11 H 2.498577 3.066339 4.197500 3.387558 3.820785 12 H 3.074266 2.543065 3.593470 2.385829 2.668301 13 C 2.761420 3.020131 2.748779 3.484367 2.841372 14 H 3.831409 4.036525 2.518499 3.736239 3.176222 15 H 2.681963 2.500120 3.113870 3.842149 2.694226 16 H 2.400614 3.281971 3.755098 4.336290 3.850989 17 H 3.577883 3.912102 2.476867 2.454184 3.049952 11 12 13 14 15 11 H 0.000000 12 H 1.742323 0.000000 13 C 3.183357 3.437431 0.000000 14 H 4.054486 4.275534 1.092946 0.000000 15 H 3.719938 3.629790 1.093149 1.762403 0.000000 16 H 3.135423 3.872089 1.092681 1.762528 1.765581 17 H 2.235802 2.733603 2.121851 2.439639 3.054283 16 17 16 H 0.000000 17 H 2.484852 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5221055 3.5610974 2.7663418 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5960373703 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.76D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000450 -0.007100 0.001532 Rot= 0.999999 0.001006 0.000268 0.000989 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.826532003 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195903 -0.000995960 0.002940549 2 6 0.000286120 -0.000215656 -0.003286695 3 6 -0.000293622 0.003874545 0.000511780 4 6 0.000007077 -0.003010322 -0.000073017 5 1 0.000013963 -0.000042436 -0.000037237 6 1 0.000030447 -0.000043660 -0.000004215 7 1 -0.000023201 -0.000034542 0.000098522 8 1 -0.000017497 0.000036625 0.000002721 9 1 -0.000023471 0.000066344 -0.000026441 10 1 -0.000033407 0.000096309 -0.000027202 11 1 -0.000044525 0.000008618 0.000047276 12 1 0.000165216 0.000096628 0.000000352 13 6 -0.000093381 -0.000039927 0.000045924 14 1 -0.000070599 0.000079797 0.000000100 15 1 -0.000047714 0.000036195 -0.000049574 16 1 -0.000075834 -0.000021456 -0.000011023 17 1 0.000024525 0.000108896 -0.000131820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003874545 RMS 0.000941198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002638568 RMS 0.000515705 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 64 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.62D-04 DEPred=-3.71D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.0735D+00 5.6685D-01 Trust test= 9.76D-01 RLast= 1.89D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00333 0.00378 0.01285 0.03878 Eigenvalues --- 0.04101 0.04407 0.04453 0.04602 0.04701 Eigenvalues --- 0.04950 0.05182 0.05393 0.05443 0.08116 Eigenvalues --- 0.10747 0.12065 0.12365 0.12532 0.13231 Eigenvalues --- 0.13719 0.15235 0.15413 0.15752 0.16536 Eigenvalues --- 0.18625 0.19025 0.24073 0.27843 0.28274 Eigenvalues --- 0.29229 0.31776 0.32904 0.33336 0.33796 Eigenvalues --- 0.33936 0.34132 0.34367 0.34610 0.34740 Eigenvalues --- 0.34813 0.34977 0.35142 0.357591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.33359699D-06 EMin= 2.85026161D-03 Quartic linear search produced a step of 0.01284. Iteration 1 RMS(Cart)= 0.00331603 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90012 -0.00020 0.00001 -0.00044 -0.00043 2.89969 R2 2.06631 0.00002 -0.00000 0.00008 0.00008 2.06639 R3 2.06510 0.00000 -0.00000 -0.00001 -0.00002 2.06508 R4 2.07018 -0.00010 0.00000 -0.00030 -0.00029 2.06989 R5 2.94986 -0.00009 -0.00004 -0.00047 -0.00050 2.94936 R6 2.89609 0.00013 -0.00001 0.00005 0.00003 2.89612 R7 2.07056 0.00016 -0.00000 0.00056 0.00055 2.07112 R8 2.89576 -0.00005 -0.00000 -0.00008 -0.00008 2.89569 R9 2.06891 -0.00003 0.00001 -0.00004 -0.00003 2.06888 R10 2.06740 -0.00001 0.00000 -0.00016 -0.00016 2.06725 R11 2.06511 0.00001 -0.00000 0.00008 0.00008 2.06518 R12 2.06263 -0.00005 -0.00000 -0.00015 -0.00015 2.06248 R13 2.06579 0.00009 0.00000 0.00032 0.00032 2.06611 R14 2.06537 0.00007 -0.00000 0.00017 0.00017 2.06554 R15 2.06575 -0.00007 0.00000 -0.00025 -0.00025 2.06551 R16 2.06487 -0.00004 0.00001 -0.00005 -0.00004 2.06483 A1 1.94402 -0.00004 -0.00000 -0.00016 -0.00016 1.94386 A2 1.93860 -0.00005 -0.00001 -0.00054 -0.00055 1.93805 A3 1.94108 -0.00002 0.00003 0.00006 0.00009 1.94117 A4 1.88270 0.00003 0.00000 -0.00016 -0.00016 1.88254 A5 1.87666 0.00003 -0.00001 0.00015 0.00014 1.87680 A6 1.87782 0.00007 -0.00001 0.00070 0.00069 1.87851 A7 1.94240 0.00006 -0.00007 -0.00130 -0.00138 1.94103 A8 1.94098 -0.00122 0.00045 0.00007 0.00052 1.94150 A9 1.85367 0.00102 -0.00033 -0.00019 -0.00053 1.85314 A10 1.99916 0.00048 -0.00008 0.00333 0.00325 2.00241 A11 1.85913 -0.00007 -0.00003 -0.00161 -0.00164 1.85749 A12 1.85852 -0.00015 0.00002 -0.00062 -0.00059 1.85793 A13 2.04498 -0.00018 -0.00002 -0.00126 -0.00128 2.04371 A14 1.89340 -0.00002 0.00000 -0.00076 -0.00076 1.89264 A15 1.89562 0.00023 -0.00003 0.00265 0.00262 1.89823 A16 1.87693 0.00112 -0.00038 -0.00037 -0.00074 1.87619 A17 1.90107 -0.00108 0.00041 -0.00011 0.00030 1.90138 A18 1.84132 -0.00005 0.00001 -0.00011 -0.00009 1.84123 A19 1.92186 -0.00007 0.00001 -0.00012 -0.00011 1.92175 A20 1.95411 0.00004 -0.00002 0.00016 0.00014 1.95425 A21 1.95801 0.00007 -0.00000 0.00036 0.00036 1.95837 A22 1.87498 0.00002 0.00000 0.00019 0.00019 1.87517 A23 1.87172 -0.00001 0.00000 -0.00015 -0.00015 1.87156 A24 1.87927 -0.00005 0.00001 -0.00046 -0.00045 1.87882 A25 1.92310 0.00002 0.00002 -0.00054 -0.00052 1.92258 A26 1.95254 0.00002 -0.00001 0.00065 0.00064 1.95318 A27 1.95264 0.00004 -0.00002 0.00027 0.00025 1.95289 A28 1.87536 -0.00001 0.00000 0.00031 0.00032 1.87568 A29 1.87614 -0.00007 0.00001 -0.00096 -0.00094 1.87519 A30 1.88061 -0.00001 -0.00000 0.00022 0.00022 1.88083 D1 -3.08963 -0.00027 0.00010 -0.00009 0.00002 -3.08961 D2 0.94193 0.00003 -0.00009 -0.00357 -0.00366 0.93826 D3 -1.07313 0.00025 -0.00016 -0.00277 -0.00293 -1.07605 D4 -0.99052 -0.00030 0.00010 -0.00077 -0.00067 -0.99119 D5 3.04103 0.00000 -0.00009 -0.00426 -0.00435 3.03668 D6 1.02598 0.00022 -0.00016 -0.00345 -0.00361 1.02237 D7 1.10043 -0.00027 0.00010 -0.00021 -0.00011 1.10032 D8 -1.15120 0.00004 -0.00009 -0.00370 -0.00379 -1.15499 D9 3.11694 0.00026 -0.00016 -0.00290 -0.00306 3.11388 D10 -1.88495 0.00264 0.00000 0.00000 -0.00000 -1.88495 D11 2.27031 0.00129 0.00051 0.00200 0.00251 2.27283 D12 0.27718 0.00124 0.00051 0.00115 0.00166 0.27884 D13 0.33538 0.00140 0.00049 0.00175 0.00224 0.33762 D14 -1.79254 0.00005 0.00100 0.00375 0.00475 -1.78779 D15 2.49751 -0.00000 0.00100 0.00290 0.00390 2.50141 D16 2.38510 0.00144 0.00045 0.00181 0.00226 2.38737 D17 0.25719 0.00009 0.00097 0.00381 0.00478 0.26196 D18 -1.73595 0.00004 0.00096 0.00296 0.00392 -1.73202 D19 -0.99601 -0.00039 0.00011 -0.00462 -0.00451 -1.00052 D20 1.08902 -0.00038 0.00013 -0.00417 -0.00405 1.08497 D21 -3.08209 -0.00034 0.00010 -0.00323 -0.00313 -3.08523 D22 3.06611 0.00019 -0.00011 -0.00567 -0.00578 3.06033 D23 -1.13204 0.00020 -0.00010 -0.00522 -0.00532 -1.13736 D24 0.98003 0.00024 -0.00013 -0.00428 -0.00440 0.97563 D25 1.01604 0.00011 -0.00004 -0.00516 -0.00520 1.01083 D26 3.10107 0.00012 -0.00003 -0.00471 -0.00474 3.09633 D27 -1.07004 0.00016 -0.00006 -0.00377 -0.00383 -1.07387 D28 3.12541 -0.00052 0.00020 -0.00542 -0.00522 3.12018 D29 -1.07304 -0.00052 0.00020 -0.00516 -0.00496 -1.07801 D30 1.04225 -0.00051 0.00019 -0.00539 -0.00519 1.03706 D31 -1.02134 0.00024 -0.00012 -0.00760 -0.00772 -1.02906 D32 1.06339 0.00024 -0.00012 -0.00734 -0.00746 1.05593 D33 -3.10450 0.00025 -0.00013 -0.00756 -0.00769 -3.11219 D34 0.96604 0.00022 -0.00009 -0.00797 -0.00806 0.95798 D35 3.05078 0.00022 -0.00009 -0.00771 -0.00780 3.04298 D36 -1.11712 0.00023 -0.00009 -0.00793 -0.00803 -1.12514 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.013510 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-3.689111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337477 -1.489486 0.226215 2 6 0 0.139848 -0.107872 0.692950 3 6 0 1.697933 -0.039017 0.752286 4 6 0 2.343052 -0.014435 2.141982 5 1 0 3.431734 0.012068 2.050407 6 1 0 2.041679 0.863164 2.716602 7 1 0 2.089020 -0.899696 2.731193 8 1 0 -1.426449 -1.524516 0.133337 9 1 0 0.090262 -1.744428 -0.746535 10 1 0 -0.041356 -2.271224 0.933999 11 1 0 2.025277 0.860793 0.221456 12 1 0 2.109096 -0.878986 0.184749 13 6 0 -0.570316 0.318501 1.982373 14 1 0 -1.653066 0.321198 1.832795 15 1 0 -0.355197 -0.361654 2.810506 16 1 0 -0.280202 1.324918 2.293604 17 1 0 -0.172407 0.601054 -0.082363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534451 0.000000 3 C 2.554116 1.560734 0.000000 4 C 3.609872 2.638661 1.532331 0.000000 5 H 4.448516 3.562806 2.166516 1.092848 0.000000 6 H 4.171015 2.941944 2.188749 1.091418 1.760805 7 H 3.537041 2.929281 2.193123 1.093338 1.760018 8 H 1.093487 2.184796 3.514480 4.530357 5.444096 9 H 1.092794 2.180113 2.781996 4.051108 4.698255 10 H 1.095336 2.184269 2.835647 3.498245 4.303735 11 H 3.332633 2.171511 1.094802 2.134344 2.458356 12 H 2.521934 2.175045 1.093939 2.152428 2.454390 13 C 2.531230 1.532560 2.604974 2.936671 4.014341 14 H 2.755077 2.167462 3.539272 4.022089 5.098834 15 H 2.819731 2.189411 2.925014 2.801434 3.880498 16 H 3.492599 2.188932 2.854645 2.949291 3.944767 17 H 2.119629 1.095988 2.145810 3.413806 4.229118 6 7 8 9 10 6 H 0.000000 7 H 1.763555 0.000000 8 H 4.939856 4.415629 0.000000 9 H 4.754038 4.099171 1.767186 0.000000 10 H 4.164263 3.106364 1.765536 1.766079 0.000000 11 H 2.495200 3.066294 4.196651 3.386513 3.819453 12 H 3.074071 2.546608 3.594361 2.385786 2.669110 13 C 2.767357 3.019404 2.747473 3.484104 2.843512 14 H 3.837444 4.037438 2.519161 3.736168 3.182153 15 H 2.693327 2.503992 3.109190 3.842271 2.695595 16 H 2.404844 3.279269 3.754985 4.335963 3.851988 17 H 3.578418 3.909271 2.477337 2.451817 3.049615 11 12 13 14 15 11 H 0.000000 12 H 1.742184 0.000000 13 C 3.183083 3.441610 0.000000 14 H 4.051887 4.279061 1.093036 0.000000 15 H 3.723468 3.637991 1.093019 1.762575 0.000000 16 H 3.134397 3.874689 1.092660 1.761974 1.765598 17 H 2.233738 2.732604 2.121628 2.436904 3.054327 16 17 16 H 0.000000 17 H 2.486125 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5142893 3.5631532 2.7664824 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5916888697 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.77D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000279 -0.000756 0.000475 Rot= 1.000000 0.000060 -0.000072 -0.000059 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.826535222 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053436 -0.000967091 0.002875177 2 6 0.000229563 -0.000185251 -0.003983654 3 6 -0.000264630 0.004337500 0.001046564 4 6 0.000131629 -0.003208987 0.000001096 5 1 0.000001252 -0.000003157 0.000012851 6 1 -0.000016686 0.000014937 -0.000002606 7 1 0.000005089 0.000001907 0.000004259 8 1 -0.000011104 -0.000006082 0.000007314 9 1 -0.000012468 0.000003151 0.000008836 10 1 -0.000005138 0.000012217 0.000004567 11 1 0.000026192 -0.000003644 -0.000001139 12 1 -0.000053683 -0.000010930 -0.000002968 13 6 0.000055582 0.000053423 0.000007810 14 1 -0.000003742 -0.000014528 0.000006926 15 1 0.000001349 -0.000018704 0.000019074 16 1 -0.000001577 -0.000013010 -0.000001143 17 1 -0.000028193 0.000008250 -0.000002962 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337500 RMS 0.001042890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002714819 RMS 0.000522511 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 64 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.22D-06 DEPred=-3.69D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 1.0735D+00 8.6871D-02 Trust test= 8.73D-01 RLast= 2.90D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00283 0.00338 0.00377 0.01343 0.03898 Eigenvalues --- 0.04096 0.04409 0.04475 0.04599 0.04700 Eigenvalues --- 0.04963 0.05166 0.05392 0.05469 0.08131 Eigenvalues --- 0.11229 0.12063 0.12361 0.12423 0.13212 Eigenvalues --- 0.13649 0.15234 0.15414 0.15785 0.16560 Eigenvalues --- 0.18628 0.19336 0.24077 0.27540 0.28676 Eigenvalues --- 0.29213 0.31742 0.32889 0.33327 0.33807 Eigenvalues --- 0.33892 0.34127 0.34365 0.34595 0.34770 Eigenvalues --- 0.34885 0.34982 0.35112 0.358411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.02244186D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93087 0.06913 Iteration 1 RMS(Cart)= 0.00056848 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89969 0.00001 0.00003 -0.00001 0.00002 2.89971 R2 2.06639 0.00001 -0.00001 0.00002 0.00002 2.06641 R3 2.06508 -0.00001 0.00000 -0.00003 -0.00003 2.06505 R4 2.06989 -0.00001 0.00002 -0.00004 -0.00002 2.06987 R5 2.94936 -0.00008 0.00003 -0.00026 -0.00023 2.94913 R6 2.89612 0.00000 -0.00000 0.00010 0.00009 2.89621 R7 2.07112 0.00002 -0.00004 0.00008 0.00004 2.07116 R8 2.89569 0.00002 0.00001 0.00006 0.00007 2.89575 R9 2.06888 0.00001 0.00000 0.00000 0.00001 2.06888 R10 2.06725 -0.00001 0.00001 -0.00003 -0.00001 2.06723 R11 2.06518 -0.00000 -0.00001 0.00000 -0.00000 2.06518 R12 2.06248 0.00002 0.00001 0.00002 0.00003 2.06251 R13 2.06611 0.00000 -0.00002 0.00001 -0.00002 2.06609 R14 2.06554 0.00000 -0.00001 0.00003 0.00002 2.06556 R15 2.06551 0.00003 0.00002 0.00004 0.00006 2.06556 R16 2.06483 -0.00001 0.00000 -0.00006 -0.00006 2.06477 A1 1.94386 0.00000 0.00001 -0.00001 0.00000 1.94386 A2 1.93805 0.00001 0.00004 0.00003 0.00007 1.93812 A3 1.94117 -0.00001 -0.00001 -0.00011 -0.00012 1.94105 A4 1.88254 -0.00000 0.00001 0.00001 0.00002 1.88257 A5 1.87680 -0.00000 -0.00001 -0.00004 -0.00005 1.87675 A6 1.87851 0.00001 -0.00005 0.00012 0.00007 1.87858 A7 1.94103 0.00039 0.00010 -0.00003 0.00007 1.94110 A8 1.94150 -0.00116 -0.00004 -0.00009 -0.00013 1.94137 A9 1.85314 0.00090 0.00004 0.00004 0.00007 1.85322 A10 2.00241 -0.00002 -0.00022 -0.00017 -0.00040 2.00201 A11 1.85749 0.00005 0.00011 0.00032 0.00043 1.85792 A12 1.85793 -0.00003 0.00004 -0.00003 0.00001 1.85794 A13 2.04371 -0.00008 0.00009 -0.00034 -0.00025 2.04345 A14 1.89264 0.00003 0.00005 0.00039 0.00045 1.89309 A15 1.89823 0.00002 -0.00018 -0.00024 -0.00042 1.89781 A16 1.87619 0.00109 0.00005 -0.00003 0.00002 1.87621 A17 1.90138 -0.00102 -0.00002 0.00021 0.00019 1.90156 A18 1.84123 -0.00002 0.00001 0.00005 0.00005 1.84129 A19 1.92175 0.00003 0.00001 0.00016 0.00017 1.92192 A20 1.95425 -0.00003 -0.00001 -0.00021 -0.00021 1.95404 A21 1.95837 0.00001 -0.00002 0.00010 0.00008 1.95844 A22 1.87517 0.00000 -0.00001 0.00004 0.00003 1.87519 A23 1.87156 -0.00001 0.00001 -0.00007 -0.00006 1.87150 A24 1.87882 0.00000 0.00003 -0.00003 0.00001 1.87882 A25 1.92258 0.00000 0.00004 -0.00003 0.00001 1.92259 A26 1.95318 -0.00000 -0.00004 -0.00003 -0.00008 1.95311 A27 1.95289 0.00001 -0.00002 0.00012 0.00011 1.95300 A28 1.87568 -0.00001 -0.00002 -0.00012 -0.00014 1.87553 A29 1.87519 0.00000 0.00007 -0.00001 0.00005 1.87525 A30 1.88083 -0.00000 -0.00001 0.00006 0.00004 1.88087 D1 -3.08961 -0.00048 -0.00000 -0.00079 -0.00079 -3.09040 D2 0.93826 0.00018 0.00025 -0.00046 -0.00021 0.93805 D3 -1.07605 0.00029 0.00020 -0.00041 -0.00020 -1.07626 D4 -0.99119 -0.00047 0.00005 -0.00076 -0.00071 -0.99190 D5 3.03668 0.00018 0.00030 -0.00043 -0.00013 3.03655 D6 1.02237 0.00029 0.00025 -0.00037 -0.00012 1.02224 D7 1.10032 -0.00047 0.00001 -0.00066 -0.00065 1.09967 D8 -1.15499 0.00018 0.00026 -0.00033 -0.00007 -1.15506 D9 3.11388 0.00029 0.00021 -0.00027 -0.00006 3.11382 D10 -1.88495 0.00271 0.00000 0.00000 -0.00000 -1.88495 D11 2.27283 0.00130 -0.00017 -0.00004 -0.00021 2.27262 D12 0.27884 0.00130 -0.00011 -0.00018 -0.00029 0.27855 D13 0.33762 0.00143 -0.00015 -0.00029 -0.00045 0.33717 D14 -1.78779 0.00002 -0.00033 -0.00033 -0.00066 -1.78845 D15 2.50141 0.00001 -0.00027 -0.00047 -0.00074 2.50067 D16 2.38737 0.00142 -0.00016 -0.00021 -0.00037 2.38700 D17 0.26196 0.00001 -0.00033 -0.00025 -0.00058 0.26138 D18 -1.73202 0.00000 -0.00027 -0.00039 -0.00066 -1.73268 D19 -1.00052 -0.00031 0.00031 0.00010 0.00041 -1.00011 D20 1.08497 -0.00032 0.00028 -0.00009 0.00019 1.08517 D21 -3.08523 -0.00032 0.00022 0.00005 0.00027 -3.08496 D22 3.06033 0.00018 0.00040 0.00036 0.00076 3.06109 D23 -1.13736 0.00017 0.00037 0.00017 0.00054 -1.13682 D24 0.97563 0.00017 0.00030 0.00031 0.00062 0.97625 D25 1.01083 0.00015 0.00036 0.00008 0.00044 1.01127 D26 3.09633 0.00014 0.00033 -0.00011 0.00022 3.09655 D27 -1.07387 0.00014 0.00026 0.00003 0.00030 -1.07357 D28 3.12018 -0.00058 0.00036 -0.00031 0.00005 3.12024 D29 -1.07801 -0.00058 0.00034 -0.00028 0.00006 -1.07795 D30 1.03706 -0.00059 0.00036 -0.00039 -0.00003 1.03702 D31 -1.02906 0.00028 0.00053 -0.00005 0.00049 -1.02858 D32 1.05593 0.00028 0.00052 -0.00002 0.00049 1.05643 D33 -3.11219 0.00027 0.00053 -0.00013 0.00040 -3.11179 D34 0.95798 0.00031 0.00056 0.00010 0.00065 0.95864 D35 3.04298 0.00031 0.00054 0.00012 0.00066 3.04364 D36 -1.12514 0.00031 0.00055 0.00001 0.00057 -1.12458 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-1.389802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337485 -1.489369 0.226028 2 6 0 0.139999 -0.107748 0.692617 3 6 0 1.697961 -0.039020 0.752136 4 6 0 2.342571 -0.014304 2.142106 5 1 0 3.431302 0.012151 2.051123 6 1 0 2.040870 0.863454 2.716345 7 1 0 2.088261 -0.899411 2.731411 8 1 0 -1.426519 -1.524495 0.133807 9 1 0 0.089706 -1.744273 -0.746954 10 1 0 -0.040931 -2.271039 0.933691 11 1 0 2.025927 0.860461 0.221125 12 1 0 2.108695 -0.879411 0.184928 13 6 0 -0.569762 0.318405 1.982394 14 1 0 -1.652596 0.320616 1.833342 15 1 0 -0.354069 -0.361790 2.810383 16 1 0 -0.279916 1.324879 2.293584 17 1 0 -0.172581 0.601274 -0.082510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534461 0.000000 3 C 2.554084 1.560613 0.000000 4 C 3.609692 2.638385 1.532367 0.000000 5 H 4.448516 3.562667 2.166670 1.092847 0.000000 6 H 4.170615 2.941432 2.188643 1.091436 1.760835 7 H 3.536841 2.929017 2.193202 1.093329 1.759970 8 H 1.093496 2.184815 3.514448 4.529899 5.443878 9 H 1.092777 2.180162 2.782381 4.051526 4.698992 10 H 1.095326 2.184188 2.835245 3.497742 4.303256 11 H 3.332782 2.171741 1.094806 2.134396 2.458374 12 H 2.521415 2.174621 1.093932 2.152593 2.454966 13 C 2.531170 1.532610 2.604583 2.935623 4.013357 14 H 2.754818 2.167520 3.539007 4.021052 5.097901 15 H 2.819681 2.189424 2.924275 2.799858 3.878832 16 H 3.492577 2.189029 2.854518 2.948523 3.944006 17 H 2.119711 1.096011 2.146051 3.413772 4.229354 6 7 8 9 10 6 H 0.000000 7 H 1.763567 0.000000 8 H 4.939088 4.414970 0.000000 9 H 4.754127 4.099639 1.767196 0.000000 10 H 4.163748 3.105901 1.765502 1.766101 0.000000 11 H 2.495266 3.066361 4.197025 3.386852 3.819154 12 H 3.074126 2.546644 3.593951 2.385940 2.667989 13 C 2.766073 3.018144 2.747287 3.484090 2.843354 14 H 3.836151 4.035964 2.518722 3.735948 3.181746 15 H 2.691802 2.502049 3.109034 3.842245 2.695415 16 H 2.403682 3.278326 3.754766 4.336034 3.851889 17 H 3.577945 3.909171 2.477508 2.451912 3.049619 11 12 13 14 15 11 H 0.000000 12 H 1.742216 0.000000 13 C 3.183315 3.440898 0.000000 14 H 4.052432 4.278393 1.093046 0.000000 15 H 3.723243 3.636778 1.093049 1.762515 0.000000 16 H 3.134913 3.874376 1.092630 1.761993 1.765626 17 H 2.234459 2.732796 2.121696 2.437150 3.054384 16 17 16 H 0.000000 17 H 2.486151 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5149780 3.5638343 2.7670584 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6005945038 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.77D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000107 0.000113 -0.000135 Rot= 1.000000 -0.000010 0.000011 0.000003 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.826535367 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060730 -0.000952833 0.002885787 2 6 0.000156721 -0.000141649 -0.003916805 3 6 -0.000225283 0.004277179 0.001029523 4 6 0.000141951 -0.003186433 -0.000011125 5 1 -0.000000045 -0.000000043 -0.000001032 6 1 0.000001214 0.000001032 -0.000000891 7 1 -0.000000924 -0.000000027 0.000000084 8 1 -0.000003512 -0.000001320 0.000001844 9 1 -0.000003830 0.000000717 0.000001570 10 1 -0.000001311 0.000002309 0.000002373 11 1 -0.000000496 -0.000003092 -0.000001964 12 1 -0.000002792 -0.000002499 0.000003183 13 6 0.000000061 0.000008141 -0.000001569 14 1 -0.000000420 -0.000002318 0.000003189 15 1 -0.000001001 -0.000000321 0.000004005 16 1 0.000003294 -0.000000435 -0.000001179 17 1 -0.000002896 0.000001594 0.000003007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277179 RMS 0.001030934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711349 RMS 0.000521307 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 64 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.45D-07 DEPred=-1.39D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.95D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00283 0.00338 0.00376 0.01304 0.03925 Eigenvalues --- 0.04086 0.04410 0.04479 0.04598 0.04700 Eigenvalues --- 0.04965 0.05147 0.05397 0.05445 0.08131 Eigenvalues --- 0.11165 0.12061 0.12356 0.12390 0.13228 Eigenvalues --- 0.13699 0.15229 0.15416 0.15807 0.16540 Eigenvalues --- 0.18629 0.19401 0.24047 0.27347 0.28667 Eigenvalues --- 0.29215 0.31682 0.32895 0.33329 0.33807 Eigenvalues --- 0.33886 0.34128 0.34354 0.34563 0.34755 Eigenvalues --- 0.34822 0.34991 0.35092 0.357451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.40294234D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16092 -0.14660 -0.01432 Iteration 1 RMS(Cart)= 0.00007648 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89971 -0.00000 -0.00000 -0.00001 -0.00001 2.89970 R2 2.06641 0.00000 0.00000 0.00000 0.00001 2.06642 R3 2.06505 -0.00000 -0.00001 -0.00000 -0.00001 2.06504 R4 2.06987 -0.00000 -0.00001 0.00000 -0.00000 2.06986 R5 2.94913 -0.00000 -0.00004 0.00005 0.00000 2.94913 R6 2.89621 0.00000 0.00002 -0.00000 0.00001 2.89623 R7 2.07116 -0.00000 0.00001 -0.00001 0.00000 2.07116 R8 2.89575 0.00000 0.00001 -0.00001 0.00000 2.89576 R9 2.06888 -0.00000 0.00000 -0.00001 -0.00001 2.06887 R10 2.06723 -0.00000 -0.00000 0.00000 -0.00000 2.06723 R11 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R12 2.06251 0.00000 0.00000 -0.00000 0.00000 2.06252 R13 2.06609 0.00000 0.00000 -0.00000 0.00000 2.06609 R14 2.06556 0.00000 0.00001 -0.00000 0.00000 2.06556 R15 2.06556 0.00000 0.00001 0.00000 0.00001 2.06557 R16 2.06477 -0.00000 -0.00001 0.00001 -0.00000 2.06477 A1 1.94386 0.00000 -0.00000 0.00002 0.00001 1.94387 A2 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A3 1.94105 -0.00000 -0.00002 -0.00000 -0.00002 1.94103 A4 1.88257 -0.00000 0.00000 -0.00001 -0.00001 1.88256 A5 1.87675 0.00000 -0.00001 -0.00000 -0.00001 1.87674 A6 1.87858 0.00000 0.00002 0.00000 0.00002 1.87860 A7 1.94110 0.00035 -0.00001 -0.00002 -0.00003 1.94106 A8 1.94137 -0.00118 -0.00001 0.00003 0.00001 1.94138 A9 1.85322 0.00092 0.00000 0.00003 0.00003 1.85325 A10 2.00201 0.00006 -0.00002 0.00002 0.00001 2.00202 A11 1.85792 0.00002 0.00005 -0.00002 0.00003 1.85795 A12 1.85794 -0.00005 -0.00001 -0.00003 -0.00004 1.85790 A13 2.04345 -0.00000 -0.00006 0.00002 -0.00004 2.04341 A14 1.89309 -0.00003 0.00006 -0.00001 0.00005 1.89314 A15 1.89781 0.00004 -0.00003 0.00000 -0.00003 1.89779 A16 1.87621 0.00108 -0.00001 0.00005 0.00004 1.87625 A17 1.90156 -0.00107 0.00003 -0.00007 -0.00004 1.90153 A18 1.84129 -0.00001 0.00001 0.00002 0.00002 1.84131 A19 1.92192 0.00000 0.00003 -0.00000 0.00002 1.92194 A20 1.95404 0.00000 -0.00003 0.00004 0.00000 1.95404 A21 1.95844 -0.00000 0.00002 -0.00004 -0.00002 1.95842 A22 1.87519 -0.00000 0.00001 -0.00001 0.00000 1.87519 A23 1.87150 0.00000 -0.00001 0.00001 0.00000 1.87151 A24 1.87882 -0.00000 -0.00001 -0.00000 -0.00001 1.87881 A25 1.92259 0.00000 -0.00001 0.00001 0.00000 1.92259 A26 1.95311 0.00000 -0.00000 0.00003 0.00002 1.95313 A27 1.95300 -0.00000 0.00002 -0.00004 -0.00001 1.95298 A28 1.87553 -0.00000 -0.00002 -0.00002 -0.00003 1.87550 A29 1.87525 0.00000 -0.00000 0.00003 0.00002 1.87527 A30 1.88087 -0.00000 0.00001 -0.00001 0.00000 1.88088 D1 -3.09040 -0.00044 -0.00013 0.00003 -0.00009 -3.09050 D2 0.93805 0.00015 -0.00009 -0.00000 -0.00009 0.93796 D3 -1.07626 0.00028 -0.00007 0.00001 -0.00006 -1.07632 D4 -0.99190 -0.00044 -0.00012 0.00003 -0.00010 -0.99200 D5 3.03655 0.00015 -0.00008 -0.00001 -0.00009 3.03646 D6 1.02224 0.00028 -0.00007 0.00001 -0.00006 1.02218 D7 1.09967 -0.00044 -0.00011 0.00003 -0.00008 1.09959 D8 -1.15506 0.00015 -0.00007 -0.00001 -0.00007 -1.15513 D9 3.11382 0.00028 -0.00005 0.00001 -0.00005 3.11377 D10 -1.88495 0.00271 -0.00000 0.00000 -0.00000 -1.88495 D11 2.27262 0.00129 0.00000 -0.00007 -0.00007 2.27255 D12 0.27855 0.00129 -0.00002 -0.00008 -0.00010 0.27845 D13 0.33717 0.00144 -0.00004 0.00004 -0.00000 0.33717 D14 -1.78845 0.00002 -0.00004 -0.00003 -0.00007 -1.78852 D15 2.50067 0.00002 -0.00006 -0.00004 -0.00011 2.50056 D16 2.38700 0.00143 -0.00003 -0.00001 -0.00003 2.38696 D17 0.26138 0.00001 -0.00003 -0.00007 -0.00010 0.26128 D18 -1.73268 0.00001 -0.00005 -0.00009 -0.00014 -1.73282 D19 -1.00011 -0.00032 0.00000 0.00001 0.00001 -1.00010 D20 1.08517 -0.00032 -0.00003 0.00001 -0.00001 1.08515 D21 -3.08496 -0.00032 -0.00000 -0.00000 -0.00001 -3.08496 D22 3.06109 0.00018 0.00004 -0.00000 0.00004 3.06113 D23 -1.13682 0.00017 0.00001 0.00000 0.00001 -1.13681 D24 0.97625 0.00017 0.00004 -0.00001 0.00002 0.97627 D25 1.01127 0.00015 -0.00000 0.00003 0.00003 1.01130 D26 3.09655 0.00014 -0.00003 0.00004 0.00000 3.09655 D27 -1.07357 0.00014 -0.00001 0.00002 0.00001 -1.07356 D28 3.12024 -0.00056 -0.00007 -0.00007 -0.00013 3.12010 D29 -1.07795 -0.00056 -0.00006 -0.00005 -0.00012 -1.07806 D30 1.03702 -0.00056 -0.00008 -0.00006 -0.00014 1.03688 D31 -1.02858 0.00027 -0.00003 -0.00003 -0.00006 -1.02864 D32 1.05643 0.00027 -0.00003 -0.00002 -0.00005 1.05638 D33 -3.11179 0.00027 -0.00005 -0.00002 -0.00007 -3.11186 D34 0.95864 0.00029 -0.00001 -0.00002 -0.00003 0.95860 D35 3.04364 0.00029 -0.00001 -0.00001 -0.00002 3.04362 D36 -1.12458 0.00029 -0.00002 -0.00001 -0.00004 -1.12461 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.497116D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5606 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5326 -DE/DX = 0.0 ! ! R7 R(2,17) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.093 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.375 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0464 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2142 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8631 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5299 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6345 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2166 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.2323 -DE/DX = -0.0012 ! ! A9 A(1,2,17) 106.1815 -DE/DX = 0.0009 ! ! A10 A(3,2,13) 114.707 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.4511 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.4521 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.0812 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.4659 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7368 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.499 -DE/DX = 0.0011 ! ! A17 A(4,3,12) 108.9515 -DE/DX = -0.0011 ! ! A18 A(11,3,12) 105.4979 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1179 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9581 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2104 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4407 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2292 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6487 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.1564 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.9047 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.8985 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4602 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4438 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7661 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.0671 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) 53.7463 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -61.665 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -56.8318 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 173.9816 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 58.5703 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 63.0065 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -66.1801 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 178.4086 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -107.9998 -DE/DX = 0.0027 ! ! D11 D(1,2,3,11) 130.2113 -DE/DX = 0.0013 ! ! D12 D(1,2,3,12) 15.9598 -DE/DX = 0.0013 ! ! D13 D(13,2,3,4) 19.3184 -DE/DX = 0.0014 ! ! D14 D(13,2,3,11) -102.4705 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 143.278 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 136.7649 -DE/DX = 0.0014 ! ! D17 D(17,2,3,11) 14.976 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -99.2755 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.3021 -DE/DX = -0.0003 ! ! D20 D(1,2,13,15) 62.1754 -DE/DX = -0.0003 ! ! D21 D(1,2,13,16) -176.755 -DE/DX = -0.0003 ! ! D22 D(3,2,13,14) 175.3877 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -65.1348 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 55.9348 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.9418 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 177.4193 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -61.5111 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 178.7763 -DE/DX = -0.0006 ! ! D29 D(2,3,4,6) -61.7618 -DE/DX = -0.0006 ! ! D30 D(2,3,4,7) 59.417 -DE/DX = -0.0006 ! ! D31 D(11,3,4,5) -58.9332 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 60.5287 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) -178.2925 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 54.9258 -DE/DX = 0.0003 ! ! D35 D(12,3,4,6) 174.3877 -DE/DX = 0.0003 ! ! D36 D(12,3,4,7) -64.4335 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00917866 RMS(Int)= 0.00631045 Iteration 2 RMS(Cart)= 0.00005431 RMS(Int)= 0.00631035 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00631035 Iteration 1 RMS(Cart)= 0.00615171 RMS(Int)= 0.00422755 Iteration 2 RMS(Cart)= 0.00412229 RMS(Int)= 0.00467149 Iteration 3 RMS(Cart)= 0.00276178 RMS(Int)= 0.00537502 Iteration 4 RMS(Cart)= 0.00185005 RMS(Int)= 0.00596736 Iteration 5 RMS(Cart)= 0.00123920 RMS(Int)= 0.00640309 Iteration 6 RMS(Cart)= 0.00083000 RMS(Int)= 0.00670888 Iteration 7 RMS(Cart)= 0.00055591 RMS(Int)= 0.00691907 Iteration 8 RMS(Cart)= 0.00037232 RMS(Int)= 0.00706204 Iteration 9 RMS(Cart)= 0.00024936 RMS(Int)= 0.00715871 Iteration 10 RMS(Cart)= 0.00016700 RMS(Int)= 0.00722385 Iteration 11 RMS(Cart)= 0.00011185 RMS(Int)= 0.00726765 Iteration 12 RMS(Cart)= 0.00007491 RMS(Int)= 0.00729706 Iteration 13 RMS(Cart)= 0.00005017 RMS(Int)= 0.00731679 Iteration 14 RMS(Cart)= 0.00003360 RMS(Int)= 0.00733002 Iteration 15 RMS(Cart)= 0.00002250 RMS(Int)= 0.00733888 Iteration 16 RMS(Cart)= 0.00001507 RMS(Int)= 0.00734482 Iteration 17 RMS(Cart)= 0.00001009 RMS(Int)= 0.00734880 Iteration 18 RMS(Cart)= 0.00000676 RMS(Int)= 0.00735147 Iteration 19 RMS(Cart)= 0.00000453 RMS(Int)= 0.00735326 Iteration 20 RMS(Cart)= 0.00000303 RMS(Int)= 0.00735445 Iteration 21 RMS(Cart)= 0.00000203 RMS(Int)= 0.00735525 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00735579 Iteration 23 RMS(Cart)= 0.00000091 RMS(Int)= 0.00735615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332440 -1.488066 0.251225 2 6 0 0.144617 -0.093617 0.678584 3 6 0 1.701619 -0.011017 0.745372 4 6 0 2.342215 -0.035190 2.137285 5 1 0 3.431277 -0.008690 2.050370 6 1 0 2.041179 0.823482 2.740112 7 1 0 2.083786 -0.939092 2.695553 8 1 0 -1.421998 -1.528287 0.167579 9 1 0 0.088646 -1.767005 -0.717843 10 1 0 -0.028904 -2.250428 0.976807 11 1 0 2.022987 0.893485 0.218878 12 1 0 2.123400 -0.845347 0.177313 13 6 0 -0.576840 0.321406 1.965516 14 1 0 -1.658903 0.309388 1.811347 15 1 0 -0.356044 -0.356923 2.793699 16 1 0 -0.301872 1.331252 2.279297 17 1 0 -0.171293 0.615030 -0.095536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534505 0.000000 3 C 2.561884 1.560621 0.000000 4 C 3.580762 2.638307 1.532439 0.000000 5 H 4.426177 3.562464 2.166736 1.092846 0.000000 6 H 4.143898 2.947528 2.188762 1.091486 1.760860 7 H 3.480555 2.922905 2.193304 1.093384 1.760012 8 H 1.093505 2.184877 3.520360 4.503153 5.422948 9 H 1.092800 2.180221 2.797530 4.028587 4.682719 10 H 1.095353 2.184234 2.839583 3.446186 4.260373 11 H 3.349756 2.171169 1.094805 2.155140 2.480235 12 H 2.539626 2.175306 1.093937 2.132071 2.432875 13 C 2.504539 1.532625 2.605884 2.945768 4.022582 14 H 2.724763 2.167545 3.540067 4.029134 5.105707 15 H 2.782844 2.189453 2.923914 2.795531 3.875256 16 H 3.473121 2.189038 2.858074 2.979686 3.972940 17 H 2.137575 1.096012 2.146360 3.424325 4.239393 6 7 8 9 10 6 H 0.000000 7 H 1.763652 0.000000 8 H 4.913486 4.362147 0.000000 9 H 4.741357 4.039467 1.767202 0.000000 10 H 4.104073 3.022771 1.765517 1.766169 0.000000 11 H 2.522272 3.081551 4.211358 3.420136 3.830000 12 H 3.059362 2.520296 3.610589 2.406446 2.691813 13 C 2.775987 3.033272 2.714449 3.464786 2.809290 14 H 3.849352 4.043297 2.476923 3.709735 3.147382 15 H 2.672622 2.510244 3.066734 3.810119 2.644519 16 H 2.441326 3.319503 3.727064 4.328342 3.820920 17 H 3.602692 3.910353 2.495456 2.475667 3.062850 11 12 13 14 15 11 H 0.000000 12 H 1.742225 0.000000 13 C 3.183884 3.442424 0.000000 14 H 4.053819 4.278937 1.093057 0.000000 15 H 3.721964 3.637538 1.093054 1.762506 0.000000 16 H 3.137186 3.877869 1.092637 1.762021 1.765638 17 H 2.234113 2.733636 2.120995 2.437746 3.053933 16 17 16 H 0.000000 17 H 2.483920 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5137936 3.5592464 2.7939918 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.7302631558 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.86D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.002320 0.004727 -0.004680 Rot= 1.000000 0.000407 0.000145 0.000326 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.826803702 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001539587 -0.000393943 -0.000729347 2 6 -0.001185574 -0.001586093 0.000016733 3 6 -0.000602408 -0.000245982 0.000775243 4 6 -0.000214580 0.000056711 0.000019728 5 1 -0.000015436 0.000008874 -0.000003221 6 1 0.000117005 0.000018666 0.000418902 7 1 -0.000224183 0.000012891 -0.000448742 8 1 0.000164459 0.000106704 0.000007053 9 1 -0.000100703 -0.000514199 -0.000186258 10 1 0.000101712 0.000425703 0.000030007 11 1 0.000794742 0.000373304 0.002027844 12 1 -0.001045677 0.000289459 -0.002163647 13 6 0.000956322 0.002783852 0.000863800 14 1 0.000121236 0.000056254 -0.000058639 15 1 0.000074762 0.000003033 -0.000144434 16 1 -0.000084481 0.000249061 0.000440999 17 1 -0.000396782 -0.001644295 -0.000866021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783852 RMS 0.000805736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003069493 RMS 0.000748516 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 65 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00338 0.00376 0.01300 0.03916 Eigenvalues --- 0.04104 0.04382 0.04477 0.04598 0.04699 Eigenvalues --- 0.04967 0.05143 0.05401 0.05442 0.08137 Eigenvalues --- 0.11186 0.12060 0.12354 0.12396 0.13219 Eigenvalues --- 0.13700 0.15228 0.15415 0.15806 0.16541 Eigenvalues --- 0.18635 0.19391 0.24041 0.27350 0.28658 Eigenvalues --- 0.29221 0.31681 0.32898 0.33328 0.33800 Eigenvalues --- 0.33886 0.34126 0.34355 0.34564 0.34754 Eigenvalues --- 0.34823 0.34995 0.35093 0.357391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.85514755D-04 EMin= 2.82791936D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02548661 RMS(Int)= 0.00041101 Iteration 2 RMS(Cart)= 0.00044227 RMS(Int)= 0.00009402 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009402 Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000326 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000362 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89979 0.00006 0.00000 -0.00013 -0.00013 2.89967 R2 2.06642 -0.00017 0.00000 -0.00005 -0.00005 2.06638 R3 2.06509 0.00026 0.00000 -0.00017 -0.00017 2.06493 R4 2.06992 -0.00025 0.00000 -0.00001 -0.00001 2.06991 R5 2.94915 -0.00114 0.00000 -0.00350 -0.00350 2.94565 R6 2.89624 0.00126 0.00000 -0.00071 -0.00071 2.89554 R7 2.07116 -0.00034 0.00000 0.00030 0.00030 2.07147 R8 2.89589 -0.00015 0.00000 -0.00031 -0.00031 2.89558 R9 2.06888 -0.00043 0.00000 0.00033 0.00033 2.06922 R10 2.06724 0.00050 0.00000 0.00003 0.00003 2.06727 R11 2.06518 -0.00002 0.00000 -0.00004 -0.00004 2.06514 R12 2.06261 0.00021 0.00000 -0.00023 -0.00023 2.06238 R13 2.06620 -0.00019 0.00000 0.00030 0.00030 2.06650 R14 2.06558 -0.00011 0.00000 -0.00004 -0.00004 2.06554 R15 2.06557 -0.00010 0.00000 -0.00008 -0.00008 2.06550 R16 2.06479 0.00033 0.00000 0.00042 0.00042 2.06521 A1 1.94388 -0.00017 0.00000 -0.00046 -0.00046 1.94342 A2 1.93813 0.00084 0.00000 -0.00055 -0.00055 1.93758 A3 1.94104 -0.00065 0.00000 0.00157 0.00157 1.94261 A4 1.88254 -0.00022 0.00000 0.00013 0.00013 1.88267 A5 1.87673 0.00028 0.00000 -0.00078 -0.00078 1.87595 A6 1.87862 -0.00009 0.00000 0.00006 0.00006 1.87868 A7 1.95000 -0.00148 0.00000 -0.00658 -0.00681 1.94319 A8 1.91090 0.00307 0.00000 0.03343 0.03351 1.94441 A9 1.87679 -0.00070 0.00000 -0.02469 -0.02479 1.85200 A10 2.00355 -0.00175 0.00000 -0.00404 -0.00415 1.99940 A11 1.85831 0.00126 0.00000 -0.00245 -0.00264 1.85567 A12 1.85700 -0.00039 0.00000 0.00138 0.00160 1.85860 A13 2.04327 -0.00062 0.00000 -0.00271 -0.00293 2.04034 A14 1.89231 0.00133 0.00000 0.00062 0.00033 1.89264 A15 1.89872 -0.00113 0.00000 -0.00061 -0.00080 1.89792 A16 1.90406 -0.00086 0.00000 -0.02823 -0.02825 1.87581 A17 1.87387 0.00139 0.00000 0.03061 0.03068 1.90455 A18 1.84130 -0.00008 0.00000 0.00099 0.00125 1.84254 A19 1.92192 0.00003 0.00000 0.00088 0.00088 1.92280 A20 1.95406 0.00069 0.00000 -0.00092 -0.00092 1.95315 A21 1.95843 -0.00081 0.00000 -0.00012 -0.00012 1.95832 A22 1.87517 -0.00020 0.00000 0.00031 0.00031 1.87548 A23 1.87150 0.00027 0.00000 -0.00013 -0.00013 1.87137 A24 1.87883 0.00003 0.00000 0.00001 0.00001 1.87883 A25 1.92260 -0.00013 0.00000 0.00093 0.00093 1.92352 A26 1.95312 -0.00029 0.00000 -0.00025 -0.00025 1.95287 A27 1.95299 0.00061 0.00000 -0.00115 -0.00115 1.95183 A28 1.87550 0.00014 0.00000 0.00031 0.00031 1.87581 A29 1.87527 -0.00017 0.00000 0.00030 0.00031 1.87557 A30 1.88088 -0.00017 0.00000 -0.00008 -0.00008 1.88080 D1 -3.10193 -0.00055 0.00000 0.00797 0.00793 -3.09401 D2 0.94186 0.00048 0.00000 -0.00797 -0.00810 0.93377 D3 -1.06882 -0.00026 0.00000 -0.01351 -0.01334 -1.08217 D4 -1.00345 -0.00037 0.00000 0.00745 0.00741 -0.99604 D5 3.04035 0.00066 0.00000 -0.00849 -0.00861 3.03173 D6 1.02966 -0.00009 0.00000 -0.01403 -0.01386 1.01580 D7 1.08817 -0.00035 0.00000 0.00821 0.00817 1.09633 D8 -1.15122 0.00068 0.00000 -0.00773 -0.00785 -1.15908 D9 3.12127 -0.00007 0.00000 -0.01327 -0.01310 3.10817 D10 -1.81515 -0.00018 0.00000 0.00000 0.00001 -1.81514 D11 2.30593 0.00033 0.00000 0.03954 0.03958 2.34551 D12 0.31179 0.00031 0.00000 0.03836 0.03836 0.35015 D13 0.37395 0.00134 0.00000 0.03695 0.03687 0.41082 D14 -1.78816 0.00185 0.00000 0.07649 0.07644 -1.71171 D15 2.50089 0.00183 0.00000 0.07532 0.07522 2.57611 D16 2.42375 0.00070 0.00000 0.03470 0.03472 2.45847 D17 0.26165 0.00120 0.00000 0.07423 0.07429 0.33594 D18 -1.73250 0.00118 0.00000 0.07306 0.07307 -1.65942 D19 -1.00827 -0.00040 0.00000 0.00441 0.00440 -1.00387 D20 1.07697 -0.00050 0.00000 0.00525 0.00525 1.08222 D21 -3.09314 -0.00049 0.00000 0.00415 0.00415 -3.08899 D22 3.06559 0.00040 0.00000 -0.01154 -0.01161 3.05398 D23 -1.13235 0.00030 0.00000 -0.01069 -0.01076 -1.14311 D24 0.98072 0.00031 0.00000 -0.01179 -0.01186 0.96886 D25 1.01504 0.00010 0.00000 -0.00711 -0.00704 1.00800 D26 3.10028 0.00000 0.00000 -0.00626 -0.00619 3.09409 D27 -1.06983 0.00002 0.00000 -0.00737 -0.00729 -1.07712 D28 3.10564 -0.00059 0.00000 0.01003 0.01001 3.11565 D29 -1.09255 -0.00038 0.00000 0.01041 0.01039 -1.08216 D30 1.02243 -0.00042 0.00000 0.00968 0.00966 1.03209 D31 -1.02142 0.00002 0.00000 -0.01496 -0.01481 -1.03623 D32 1.06357 0.00023 0.00000 -0.01458 -0.01443 1.04915 D33 -3.10463 0.00019 0.00000 -0.01532 -0.01516 -3.11978 D34 0.96584 0.00022 0.00000 -0.01196 -0.01210 0.95374 D35 3.05083 0.00043 0.00000 -0.01158 -0.01172 3.03911 D36 -1.11737 0.00039 0.00000 -0.01231 -0.01245 -1.12982 Item Value Threshold Converged? Maximum Force 0.002992 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.083397 0.001800 NO RMS Displacement 0.025495 0.001200 NO Predicted change in Energy=-3.543558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324209 -1.500919 0.250306 2 6 0 0.138666 -0.105098 0.688406 3 6 0 1.693761 -0.015831 0.747386 4 6 0 2.337972 -0.049886 2.137244 5 1 0 3.426414 -0.007366 2.049176 6 1 0 2.025894 0.796468 2.751545 7 1 0 2.092879 -0.964655 2.684023 8 1 0 -1.413054 -1.549903 0.162475 9 1 0 0.102767 -1.769009 -0.719146 10 1 0 -0.017442 -2.266384 0.971238 11 1 0 2.005862 0.915274 0.263009 12 1 0 2.115403 -0.819925 0.137157 13 6 0 -0.573981 0.344310 1.968235 14 1 0 -1.656851 0.337748 1.819635 15 1 0 -0.354250 -0.316634 2.810584 16 1 0 -0.288776 1.358911 2.257343 17 1 0 -0.179623 0.583280 -0.103062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534439 0.000000 3 C 2.554364 1.558771 0.000000 4 C 3.571167 2.634221 1.532276 0.000000 5 H 4.419707 3.559569 2.167214 1.092827 0.000000 6 H 4.130033 2.937855 2.187875 1.091363 1.760945 7 H 3.471724 2.922374 2.193199 1.093545 1.760042 8 H 1.093479 2.184468 3.513943 4.496661 5.418442 9 H 1.092712 2.179700 2.784890 4.013787 4.670506 10 H 1.095347 2.185296 2.836074 3.438082 4.257377 11 H 3.356692 2.169917 1.094982 2.134147 2.461631 12 H 2.535402 2.173095 1.093951 2.154726 2.456587 13 C 2.533483 1.532252 2.600544 2.943370 4.016639 14 H 2.760331 2.167873 3.535723 4.026132 5.100135 15 H 2.821073 2.188915 2.922604 2.787938 3.868954 16 H 3.494007 2.188057 2.846110 2.983109 3.963923 17 H 2.118882 1.096173 2.142840 3.429016 4.240813 6 7 8 9 10 6 H 0.000000 7 H 1.763689 0.000000 8 H 4.902561 4.358014 0.000000 9 H 4.725018 4.023566 1.767195 0.000000 10 H 4.089716 3.013566 1.764986 1.766135 0.000000 11 H 2.491451 3.066433 4.216182 3.433916 3.836443 12 H 3.075023 2.551074 3.603265 2.384265 2.708683 13 C 2.752703 3.055795 2.748245 3.485129 2.849466 14 H 3.826420 4.062498 2.523657 3.738996 3.192012 15 H 2.628225 2.534637 3.107169 3.844119 2.701510 16 H 2.432751 3.354593 3.756817 4.335514 3.856223 17 H 3.613660 3.915126 2.478373 2.447972 3.049755 11 12 13 14 15 11 H 0.000000 12 H 1.743203 0.000000 13 C 3.144739 3.455586 0.000000 14 H 4.021453 4.289620 1.093038 0.000000 15 H 3.684815 3.674193 1.093014 1.762658 0.000000 16 H 3.072384 3.875899 1.092860 1.762382 1.765734 17 H 2.240663 2.700710 2.122003 2.437059 3.054452 16 17 16 H 0.000000 17 H 2.486973 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4431248 3.5823488 2.7946441 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.7144874407 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.00D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000029 -0.006861 0.001679 Rot= 0.999999 0.000953 0.000158 0.000855 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.827155227 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035802 -0.001051393 0.003271142 2 6 0.000277153 -0.000247219 -0.004458371 3 6 -0.000437412 0.004725979 0.001424268 4 6 0.000209376 -0.003572862 -0.000165073 5 1 0.000001569 -0.000005854 0.000002888 6 1 0.000002820 0.000011448 -0.000005004 7 1 -0.000017665 0.000004354 0.000006455 8 1 -0.000004106 0.000004476 0.000001587 9 1 -0.000006650 -0.000001222 -0.000003338 10 1 -0.000001739 0.000014208 -0.000009317 11 1 -0.000008649 0.000040699 0.000027699 12 1 -0.000013131 0.000041263 -0.000060266 13 6 0.000011971 0.000052705 0.000001081 14 1 0.000003939 0.000003921 0.000005556 15 1 -0.000015271 -0.000005643 0.000003255 16 1 0.000029923 0.000001295 0.000005195 17 1 0.000003677 -0.000016155 -0.000047757 ------------------------------------------------------------------- Cartesian Forces: Max 0.004725979 RMS 0.001165088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003034250 RMS 0.000583973 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 65 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-04 DEPred=-3.54D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.0735D+00 5.5695D-01 Trust test= 9.92D-01 RLast= 1.86D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00338 0.00376 0.01326 0.03925 Eigenvalues --- 0.04086 0.04416 0.04476 0.04599 0.04699 Eigenvalues --- 0.04966 0.05146 0.05397 0.05447 0.08121 Eigenvalues --- 0.11133 0.12060 0.12356 0.12388 0.13230 Eigenvalues --- 0.13697 0.15213 0.15415 0.15806 0.16536 Eigenvalues --- 0.18639 0.19404 0.24030 0.27299 0.28630 Eigenvalues --- 0.29219 0.31654 0.32900 0.33329 0.33809 Eigenvalues --- 0.33885 0.34128 0.34353 0.34562 0.34754 Eigenvalues --- 0.34821 0.34980 0.35090 0.357351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.90881534D-07 EMin= 2.82542477D-03 Quartic linear search produced a step of 0.02743. Iteration 1 RMS(Cart)= 0.00137545 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89967 0.00002 -0.00000 0.00012 0.00012 2.89979 R2 2.06638 0.00000 -0.00000 0.00003 0.00003 2.06641 R3 2.06493 0.00000 -0.00000 -0.00002 -0.00002 2.06490 R4 2.06991 -0.00002 -0.00000 -0.00004 -0.00004 2.06986 R5 2.94565 -0.00015 -0.00010 -0.00049 -0.00058 2.94507 R6 2.89554 0.00001 -0.00002 -0.00006 -0.00008 2.89546 R7 2.07147 0.00002 0.00001 0.00013 0.00014 2.07161 R8 2.89558 0.00002 -0.00001 0.00008 0.00007 2.89565 R9 2.06922 0.00002 0.00001 0.00014 0.00015 2.06936 R10 2.06727 -0.00000 0.00000 -0.00006 -0.00006 2.06721 R11 2.06514 0.00000 -0.00000 -0.00001 -0.00001 2.06513 R12 2.06238 0.00001 -0.00001 -0.00000 -0.00001 2.06237 R13 2.06650 0.00000 0.00001 0.00002 0.00003 2.06653 R14 2.06554 -0.00000 -0.00000 -0.00000 -0.00001 2.06554 R15 2.06550 0.00000 -0.00000 0.00002 0.00002 2.06552 R16 2.06521 0.00001 0.00001 -0.00003 -0.00001 2.06519 A1 1.94342 -0.00001 -0.00001 -0.00007 -0.00008 1.94334 A2 1.93758 0.00001 -0.00002 -0.00011 -0.00012 1.93746 A3 1.94261 -0.00000 0.00004 0.00011 0.00015 1.94276 A4 1.88267 -0.00000 0.00000 -0.00002 -0.00001 1.88265 A5 1.87595 0.00001 -0.00002 0.00000 -0.00002 1.87593 A6 1.87868 0.00000 0.00000 0.00008 0.00008 1.87877 A7 1.94319 0.00040 -0.00019 0.00024 0.00004 1.94323 A8 1.94441 -0.00128 0.00092 -0.00019 0.00073 1.94514 A9 1.85200 0.00102 -0.00068 -0.00005 -0.00073 1.85127 A10 1.99940 0.00002 -0.00011 0.00013 0.00001 1.99941 A11 1.85567 0.00003 -0.00007 -0.00020 -0.00027 1.85540 A12 1.85860 -0.00004 0.00004 0.00005 0.00010 1.85870 A13 2.04034 -0.00005 -0.00008 -0.00017 -0.00026 2.04009 A14 1.89264 -0.00001 0.00001 -0.00031 -0.00031 1.89232 A15 1.89792 0.00005 -0.00002 0.00038 0.00036 1.89828 A16 1.87581 0.00123 -0.00077 -0.00005 -0.00083 1.87498 A17 1.90455 -0.00116 0.00084 0.00028 0.00113 1.90568 A18 1.84254 -0.00002 0.00003 -0.00015 -0.00010 1.84244 A19 1.92280 0.00001 0.00002 0.00011 0.00013 1.92293 A20 1.95315 -0.00001 -0.00003 -0.00033 -0.00036 1.95279 A21 1.95832 -0.00000 -0.00000 0.00016 0.00016 1.95847 A22 1.87548 -0.00000 0.00001 0.00005 0.00006 1.87554 A23 1.87137 0.00000 -0.00000 0.00005 0.00005 1.87142 A24 1.87883 0.00000 0.00000 -0.00002 -0.00002 1.87881 A25 1.92352 0.00001 0.00003 0.00006 0.00009 1.92361 A26 1.95287 0.00001 -0.00001 0.00002 0.00002 1.95289 A27 1.95183 -0.00002 -0.00003 -0.00012 -0.00015 1.95168 A28 1.87581 -0.00001 0.00001 -0.00008 -0.00007 1.87574 A29 1.87557 0.00001 0.00001 0.00008 0.00009 1.87566 A30 1.88080 0.00000 -0.00000 0.00003 0.00003 1.88082 D1 -3.09401 -0.00050 0.00022 -0.00082 -0.00061 -3.09461 D2 0.93377 0.00019 -0.00022 -0.00103 -0.00126 0.93251 D3 -1.08217 0.00031 -0.00037 -0.00096 -0.00132 -1.08349 D4 -0.99604 -0.00051 0.00020 -0.00096 -0.00076 -0.99680 D5 3.03173 0.00019 -0.00024 -0.00117 -0.00141 3.03032 D6 1.01580 0.00031 -0.00038 -0.00110 -0.00148 1.01432 D7 1.09633 -0.00050 0.00022 -0.00086 -0.00063 1.09570 D8 -1.15908 0.00019 -0.00022 -0.00107 -0.00129 -1.16036 D9 3.10817 0.00031 -0.00036 -0.00100 -0.00135 3.10682 D10 -1.81514 0.00303 0.00000 0.00000 -0.00000 -1.81514 D11 2.34551 0.00146 0.00109 0.00044 0.00153 2.34704 D12 0.35015 0.00147 0.00105 0.00058 0.00163 0.35178 D13 0.41082 0.00163 0.00101 0.00005 0.00106 0.41188 D14 -1.71171 0.00006 0.00210 0.00049 0.00259 -1.70913 D15 2.57611 0.00007 0.00206 0.00063 0.00269 2.57880 D16 2.45847 0.00161 0.00095 0.00005 0.00100 2.45947 D17 0.33594 0.00003 0.00204 0.00049 0.00253 0.33847 D18 -1.65942 0.00004 0.00200 0.00063 0.00263 -1.65679 D19 -1.00387 -0.00037 0.00012 -0.00242 -0.00230 -1.00617 D20 1.08222 -0.00037 0.00014 -0.00246 -0.00232 1.07991 D21 -3.08899 -0.00037 0.00011 -0.00249 -0.00237 -3.09137 D22 3.05398 0.00018 -0.00032 -0.00269 -0.00301 3.05096 D23 -1.14311 0.00018 -0.00030 -0.00273 -0.00303 -1.14614 D24 0.96886 0.00018 -0.00033 -0.00276 -0.00309 0.96577 D25 1.00800 0.00016 -0.00019 -0.00255 -0.00274 1.00525 D26 3.09409 0.00016 -0.00017 -0.00259 -0.00276 3.09133 D27 -1.07712 0.00016 -0.00020 -0.00262 -0.00282 -1.07994 D28 3.11565 -0.00063 0.00027 -0.00215 -0.00188 3.11377 D29 -1.08216 -0.00063 0.00029 -0.00224 -0.00195 -1.08411 D30 1.03209 -0.00064 0.00026 -0.00240 -0.00213 1.02996 D31 -1.03623 0.00029 -0.00041 -0.00273 -0.00313 -1.03935 D32 1.04915 0.00029 -0.00040 -0.00281 -0.00320 1.04595 D33 -3.11978 0.00028 -0.00042 -0.00297 -0.00338 -3.12316 D34 0.95374 0.00033 -0.00033 -0.00279 -0.00312 0.95062 D35 3.03911 0.00032 -0.00032 -0.00287 -0.00319 3.03592 D36 -1.12982 0.00032 -0.00034 -0.00303 -0.00337 -1.13319 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005107 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-5.222316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323807 -1.501595 0.250436 2 6 0 0.138717 -0.105652 0.688741 3 6 0 1.693483 -0.015806 0.747333 4 6 0 2.337724 -0.049946 2.137216 5 1 0 3.426222 -0.008925 2.049223 6 1 0 2.026631 0.797328 2.750741 7 1 0 2.091326 -0.963933 2.684751 8 1 0 -1.412720 -1.551031 0.163499 9 1 0 0.102449 -1.768886 -0.719541 10 1 0 -0.016106 -2.267296 0.970683 11 1 0 2.004693 0.916428 0.264376 12 1 0 2.115626 -0.818438 0.135578 13 6 0 -0.573837 0.344557 1.968289 14 1 0 -1.656623 0.340450 1.819020 15 1 0 -0.356146 -0.317343 2.810433 16 1 0 -0.286493 1.358351 2.258084 17 1 0 -0.179707 0.582117 -0.103306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534502 0.000000 3 C 2.554200 1.558462 0.000000 4 C 3.570851 2.633784 1.532315 0.000000 5 H 4.418871 3.559208 2.167337 1.092819 0.000000 6 H 4.130513 2.937931 2.187652 1.091359 1.760973 7 H 3.471000 2.921195 2.193356 1.093562 1.760080 8 H 1.093495 2.184480 3.513727 4.496070 5.417509 9 H 1.092700 2.179660 2.785031 4.014009 4.670223 10 H 1.095324 2.185444 2.835805 3.437726 4.255951 11 H 3.356924 2.169470 1.095061 2.133616 2.462256 12 H 2.535889 2.173067 1.093922 2.155565 2.456626 13 C 2.534129 1.532209 2.600257 2.943018 4.016463 14 H 2.762243 2.167899 3.535343 4.025974 5.100037 15 H 2.820831 2.188899 2.923746 2.789563 3.870513 16 H 3.494472 2.187909 2.844465 2.980675 3.961984 17 H 2.118432 1.096247 2.142414 3.428834 4.240924 6 7 8 9 10 6 H 0.000000 7 H 1.763684 0.000000 8 H 4.902831 4.356573 0.000000 9 H 4.725546 4.024025 1.767189 0.000000 10 H 4.090636 3.012981 1.764968 1.766161 0.000000 11 H 2.489312 3.066182 4.216306 3.434754 3.836482 12 H 3.075336 2.553436 3.603706 2.384840 2.709405 13 C 2.753120 3.054268 2.748498 3.485460 2.850974 14 H 3.826644 4.061777 2.525458 3.740043 3.195514 15 H 2.631290 2.534560 3.105575 3.844217 2.702337 16 H 2.430638 3.350980 3.757682 4.335566 3.856919 17 H 3.613838 3.914220 2.478270 2.446747 3.049487 11 12 13 14 15 11 H 0.000000 12 H 1.743173 0.000000 13 C 3.143114 3.456095 0.000000 14 H 4.019192 4.290322 1.093035 0.000000 15 H 3.684855 3.676357 1.093026 1.762621 0.000000 16 H 3.069152 3.874740 1.092852 1.762429 1.765754 17 H 2.240213 2.699476 2.122092 2.436189 3.054510 16 17 16 H 0.000000 17 H 2.487991 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4417496 3.5831953 2.7949493 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.7190883626 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.00D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000016 -0.000467 0.000060 Rot= 1.000000 0.000040 -0.000002 -0.000024 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.827155757 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078170 -0.001031336 0.003351212 2 6 0.000192554 -0.000243319 -0.004652053 3 6 -0.000348576 0.004939030 0.001465625 4 6 0.000218603 -0.003670053 -0.000185520 5 1 0.000003448 0.000002657 0.000003589 6 1 0.000004884 0.000000731 0.000001211 7 1 -0.000001771 0.000003506 -0.000002104 8 1 0.000002034 0.000001084 -0.000000750 9 1 0.000001820 -0.000002573 -0.000000309 10 1 0.000002932 0.000002274 0.000000654 11 1 -0.000008340 -0.000006696 -0.000004457 12 1 -0.000000111 -0.000006084 0.000002794 13 6 -0.000005860 0.000001830 -0.000001851 14 1 0.000004095 -0.000002078 0.000003689 15 1 -0.000000351 0.000004153 0.000006181 16 1 0.000010550 0.000004313 0.000001997 17 1 0.000002259 0.000002562 0.000010092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004939030 RMS 0.001206632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003124894 RMS 0.000600945 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 65 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.29D-07 DEPred=-5.22D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.39D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00286 0.00333 0.00376 0.01348 0.03930 Eigenvalues --- 0.04095 0.04420 0.04475 0.04597 0.04700 Eigenvalues --- 0.04964 0.05150 0.05397 0.05439 0.08120 Eigenvalues --- 0.11169 0.12061 0.12356 0.12387 0.13214 Eigenvalues --- 0.13682 0.15182 0.15375 0.15809 0.16528 Eigenvalues --- 0.18641 0.19405 0.24044 0.27063 0.28360 Eigenvalues --- 0.29210 0.31553 0.32931 0.33330 0.33818 Eigenvalues --- 0.33888 0.34135 0.34349 0.34559 0.34731 Eigenvalues --- 0.34820 0.34941 0.35090 0.356591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.77365367D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99479 0.00521 Iteration 1 RMS(Cart)= 0.00009119 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89979 0.00000 -0.00000 -0.00001 -0.00001 2.89978 R2 2.06641 -0.00000 -0.00000 -0.00001 -0.00001 2.06640 R3 2.06490 0.00000 0.00000 0.00001 0.00001 2.06491 R4 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06986 R5 2.94507 -0.00001 0.00000 -0.00003 -0.00003 2.94504 R6 2.89546 0.00001 0.00000 0.00003 0.00003 2.89548 R7 2.07161 -0.00001 -0.00000 -0.00001 -0.00002 2.07159 R8 2.89565 0.00001 -0.00000 0.00004 0.00004 2.89569 R9 2.06936 -0.00001 -0.00000 -0.00002 -0.00002 2.06935 R10 2.06721 0.00000 0.00000 0.00001 0.00001 2.06722 R11 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R12 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R13 2.06653 -0.00000 -0.00000 -0.00001 -0.00001 2.06652 R14 2.06554 -0.00000 0.00000 -0.00001 -0.00001 2.06553 R15 2.06552 0.00000 -0.00000 0.00001 0.00001 2.06553 R16 2.06519 0.00001 0.00000 0.00001 0.00001 2.06520 A1 1.94334 0.00000 0.00000 0.00003 0.00003 1.94337 A2 1.93746 0.00000 0.00000 -0.00001 -0.00001 1.93744 A3 1.94276 -0.00000 -0.00000 -0.00003 -0.00003 1.94272 A4 1.88265 -0.00000 0.00000 0.00001 0.00001 1.88266 A5 1.87593 0.00000 0.00000 0.00003 0.00003 1.87596 A6 1.87877 -0.00000 -0.00000 -0.00002 -0.00002 1.87875 A7 1.94323 0.00041 -0.00000 0.00003 0.00002 1.94326 A8 1.94514 -0.00136 -0.00000 0.00007 0.00007 1.94520 A9 1.85127 0.00106 0.00000 0.00005 0.00005 1.85132 A10 1.99941 0.00006 -0.00000 -0.00007 -0.00007 1.99934 A11 1.85540 0.00002 0.00000 -0.00002 -0.00002 1.85538 A12 1.85870 -0.00005 -0.00000 -0.00006 -0.00006 1.85864 A13 2.04009 0.00000 0.00000 -0.00002 -0.00002 2.04007 A14 1.89232 -0.00003 0.00000 -0.00001 -0.00001 1.89231 A15 1.89828 0.00005 -0.00000 -0.00000 -0.00001 1.89827 A16 1.87498 0.00126 0.00000 0.00008 0.00008 1.87507 A17 1.90568 -0.00124 -0.00001 -0.00005 -0.00005 1.90562 A18 1.84244 -0.00001 0.00000 0.00002 0.00002 1.84246 A19 1.92293 0.00001 -0.00000 0.00005 0.00004 1.92298 A20 1.95279 0.00000 0.00000 0.00002 0.00003 1.95281 A21 1.95847 -0.00000 -0.00000 -0.00003 -0.00003 1.95844 A22 1.87554 -0.00001 -0.00000 -0.00004 -0.00005 1.87549 A23 1.87142 -0.00000 -0.00000 0.00002 0.00002 1.87143 A24 1.87881 -0.00000 0.00000 -0.00001 -0.00001 1.87880 A25 1.92361 0.00000 -0.00000 0.00003 0.00003 1.92364 A26 1.95289 0.00001 -0.00000 0.00005 0.00005 1.95294 A27 1.95168 -0.00001 0.00000 -0.00007 -0.00006 1.95162 A28 1.87574 -0.00000 0.00000 -0.00002 -0.00002 1.87572 A29 1.87566 0.00000 -0.00000 0.00005 0.00004 1.87571 A30 1.88082 -0.00000 -0.00000 -0.00004 -0.00004 1.88078 D1 -3.09461 -0.00051 0.00000 0.00015 0.00016 -3.09446 D2 0.93251 0.00018 0.00001 0.00017 0.00017 0.93268 D3 -1.08349 0.00033 0.00001 0.00017 0.00018 -1.08331 D4 -0.99680 -0.00051 0.00000 0.00017 0.00018 -0.99663 D5 3.03032 0.00019 0.00001 0.00019 0.00019 3.03051 D6 1.01432 0.00033 0.00001 0.00019 0.00020 1.01452 D7 1.09570 -0.00051 0.00000 0.00011 0.00012 1.09582 D8 -1.16036 0.00018 0.00001 0.00013 0.00014 -1.16023 D9 3.10682 0.00033 0.00001 0.00014 0.00014 3.10697 D10 -1.81514 0.00312 0.00000 0.00000 0.00000 -1.81514 D11 2.34704 0.00149 -0.00001 -0.00008 -0.00008 2.34696 D12 0.35178 0.00149 -0.00001 -0.00009 -0.00009 0.35169 D13 0.41188 0.00166 -0.00001 0.00006 0.00006 0.41193 D14 -1.70913 0.00002 -0.00001 -0.00002 -0.00003 -1.70916 D15 2.57880 0.00003 -0.00001 -0.00003 -0.00004 2.57876 D16 2.45947 0.00165 -0.00001 -0.00006 -0.00007 2.45941 D17 0.33847 0.00001 -0.00001 -0.00014 -0.00015 0.33832 D18 -1.65679 0.00001 -0.00001 -0.00015 -0.00016 -1.65696 D19 -1.00617 -0.00037 0.00001 -0.00002 -0.00001 -1.00618 D20 1.07991 -0.00036 0.00001 0.00001 0.00002 1.07993 D21 -3.09137 -0.00037 0.00001 -0.00006 -0.00004 -3.09141 D22 3.05096 0.00020 0.00002 -0.00006 -0.00004 3.05092 D23 -1.14614 0.00020 0.00002 -0.00002 -0.00001 -1.14615 D24 0.96577 0.00020 0.00002 -0.00009 -0.00008 0.96569 D25 1.00525 0.00017 0.00001 0.00004 0.00006 1.00531 D26 3.09133 0.00017 0.00001 0.00008 0.00009 3.09142 D27 -1.07994 0.00017 0.00001 0.00001 0.00002 -1.07992 D28 3.11377 -0.00065 0.00001 -0.00012 -0.00011 3.11366 D29 -1.08411 -0.00065 0.00001 -0.00013 -0.00012 -1.08423 D30 1.02996 -0.00065 0.00001 -0.00015 -0.00014 1.02982 D31 -1.03935 0.00031 0.00002 -0.00009 -0.00007 -1.03943 D32 1.04595 0.00031 0.00002 -0.00010 -0.00009 1.04586 D33 -3.12316 0.00031 0.00002 -0.00012 -0.00011 -3.12327 D34 0.95062 0.00034 0.00002 -0.00005 -0.00004 0.95058 D35 3.03592 0.00033 0.00002 -0.00007 -0.00005 3.03587 D36 -1.13319 0.00033 0.00002 -0.00009 -0.00007 -1.13326 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-8.977290D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5585 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5322 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0951 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.093 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3454 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0081 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3118 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8681 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4828 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6454 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.339 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.448 -DE/DX = -0.0014 ! ! A9 A(1,2,17) 106.07 -DE/DX = 0.0011 ! ! A10 A(3,2,13) 114.5578 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.3063 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.4955 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 116.8885 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.4222 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7633 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 107.4287 -DE/DX = 0.0013 ! ! A17 A(4,3,12) 109.1872 -DE/DX = -0.0012 ! ! A18 A(11,3,12) 105.5639 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1759 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8865 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2123 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4604 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2244 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6479 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.2148 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.8925 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.8232 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.472 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.4674 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7632 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.3083 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) 53.4289 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -62.0794 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -57.1126 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 173.6246 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 58.1163 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 62.779 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) -66.4838 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 178.0079 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -103.9998 -DE/DX = 0.0031 ! ! D11 D(1,2,3,11) 134.4755 -DE/DX = 0.0015 ! ! D12 D(1,2,3,12) 20.1555 -DE/DX = 0.0015 ! ! D13 D(13,2,3,4) 23.5989 -DE/DX = 0.0017 ! ! D14 D(13,2,3,11) -97.9258 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 147.7542 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 140.9175 -DE/DX = 0.0016 ! ! D17 D(17,2,3,11) 19.3928 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -94.9272 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.6494 -DE/DX = -0.0004 ! ! D20 D(1,2,13,15) 61.8741 -DE/DX = -0.0004 ! ! D21 D(1,2,13,16) -177.1222 -DE/DX = -0.0004 ! ! D22 D(3,2,13,14) 174.8074 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -65.6691 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 55.3346 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.5969 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 177.1204 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -61.8759 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) 178.406 -DE/DX = -0.0006 ! ! D29 D(2,3,4,6) -62.115 -DE/DX = -0.0006 ! ! D30 D(2,3,4,7) 59.0125 -DE/DX = -0.0006 ! ! D31 D(11,3,4,5) -59.5506 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 59.9284 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) -178.9442 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 54.4664 -DE/DX = 0.0003 ! ! D35 D(12,3,4,6) 173.9454 -DE/DX = 0.0003 ! ! D36 D(12,3,4,7) -64.9271 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00921421 RMS(Int)= 0.00631105 Iteration 2 RMS(Cart)= 0.00005365 RMS(Int)= 0.00631095 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00631095 Iteration 1 RMS(Cart)= 0.00617644 RMS(Int)= 0.00422866 Iteration 2 RMS(Cart)= 0.00413950 RMS(Int)= 0.00467264 Iteration 3 RMS(Cart)= 0.00277373 RMS(Int)= 0.00537639 Iteration 4 RMS(Cart)= 0.00185833 RMS(Int)= 0.00596904 Iteration 5 RMS(Cart)= 0.00124494 RMS(Int)= 0.00640507 Iteration 6 RMS(Cart)= 0.00083397 RMS(Int)= 0.00671113 Iteration 7 RMS(Cart)= 0.00055865 RMS(Int)= 0.00692155 Iteration 8 RMS(Cart)= 0.00037422 RMS(Int)= 0.00706469 Iteration 9 RMS(Cart)= 0.00025067 RMS(Int)= 0.00716150 Iteration 10 RMS(Cart)= 0.00016791 RMS(Int)= 0.00722674 Iteration 11 RMS(Cart)= 0.00011247 RMS(Int)= 0.00727061 Iteration 12 RMS(Cart)= 0.00007534 RMS(Int)= 0.00730007 Iteration 13 RMS(Cart)= 0.00005046 RMS(Int)= 0.00731984 Iteration 14 RMS(Cart)= 0.00003380 RMS(Int)= 0.00733310 Iteration 15 RMS(Cart)= 0.00002264 RMS(Int)= 0.00734198 Iteration 16 RMS(Cart)= 0.00001517 RMS(Int)= 0.00734794 Iteration 17 RMS(Cart)= 0.00001016 RMS(Int)= 0.00735193 Iteration 18 RMS(Cart)= 0.00000680 RMS(Int)= 0.00735460 Iteration 19 RMS(Cart)= 0.00000456 RMS(Int)= 0.00735639 Iteration 20 RMS(Cart)= 0.00000305 RMS(Int)= 0.00735759 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00735840 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00735894 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00735930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318495 -1.499682 0.275897 2 6 0 0.143334 -0.091788 0.675126 3 6 0 1.696900 0.011979 0.741812 4 6 0 2.337849 -0.071046 2.131257 5 1 0 3.426657 -0.029940 2.047177 6 1 0 2.027546 0.755766 2.772561 7 1 0 2.087794 -1.002482 2.646893 8 1 0 -1.407769 -1.553748 0.196606 9 1 0 0.102796 -1.791157 -0.689304 10 1 0 -0.004830 -2.245750 1.014000 11 1 0 2.001142 0.948945 0.263611 12 1 0 2.130346 -0.784238 0.129557 13 6 0 -0.581695 0.347248 1.951572 14 1 0 -1.663562 0.328952 1.796776 15 1 0 -0.359534 -0.312755 2.794042 16 1 0 -0.309271 1.364400 2.244061 17 1 0 -0.177777 0.595676 -0.116090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534547 0.000000 3 C 2.562033 1.558455 0.000000 4 C 3.541119 2.633751 1.532405 0.000000 5 H 4.395877 3.559010 2.167439 1.092822 0.000000 6 H 4.101741 2.944119 2.187803 1.091410 1.760973 7 H 3.414535 2.915159 2.193459 1.093609 1.760128 8 H 1.093494 2.184543 3.519620 4.468886 5.396136 9 H 1.092729 2.179717 2.800100 3.988710 4.651695 10 H 1.095353 2.185484 2.840302 3.386111 4.213356 11 H 3.372927 2.168852 1.095054 2.154497 2.484234 12 H 2.555405 2.173786 1.093935 2.135065 2.434472 13 C 2.507650 1.532232 2.601522 2.954825 4.027194 14 H 2.732431 2.167948 3.536400 4.035241 5.108995 15 H 2.784157 2.188951 2.923358 2.788115 3.869500 16 H 3.475157 2.187897 2.847897 3.013383 3.992506 17 H 2.136347 1.096239 2.142688 3.438526 4.250065 6 7 8 9 10 6 H 0.000000 7 H 1.763762 0.000000 8 H 4.875529 4.304272 0.000000 9 H 4.709138 3.961367 1.767203 0.000000 10 H 4.028918 2.931063 1.765003 1.766206 0.000000 11 H 2.516515 3.081495 4.229496 3.466976 3.846178 12 H 3.060661 2.527136 3.621450 2.407359 2.734453 13 C 2.765691 3.071060 2.715896 3.466342 2.816993 14 H 3.841692 4.070391 2.484056 3.714227 3.161205 15 H 2.615406 2.546918 3.063582 3.812233 2.651571 16 H 2.471935 3.392687 3.730196 4.328045 3.826083 17 H 3.637771 3.914204 2.496134 2.470682 3.062795 11 12 13 14 15 11 H 0.000000 12 H 1.743154 0.000000 13 C 3.143612 3.457623 0.000000 14 H 4.020577 4.290984 1.093038 0.000000 15 H 3.683444 3.677128 1.093030 1.762616 0.000000 16 H 3.071286 3.878080 1.092869 1.762475 1.765745 17 H 2.239789 2.700358 2.121341 2.436751 3.054038 16 17 16 H 0.000000 17 H 2.485667 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4417418 3.5773645 2.8221842 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.8443547336 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.11D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.002140 0.004651 -0.004397 Rot= 1.000000 0.000397 0.000122 0.000313 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.827507507 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001545535 -0.000488935 -0.000271406 2 6 -0.001133048 -0.001594943 -0.000673224 3 6 -0.000659528 0.000352919 0.001033226 4 6 -0.000202734 -0.000392944 -0.000031743 5 1 -0.000017897 0.000011227 0.000001375 6 1 0.000119772 0.000011356 0.000419717 7 1 -0.000226922 0.000048948 -0.000451463 8 1 0.000167048 0.000117200 0.000001975 9 1 -0.000092295 -0.000521995 -0.000183199 10 1 0.000090488 0.000426602 0.000023659 11 1 0.000778115 0.000271155 0.002032614 12 1 -0.001060553 0.000356986 -0.002121455 13 6 0.000955157 0.002769618 0.000806098 14 1 0.000118212 0.000049604 -0.000059787 15 1 0.000077502 -0.000010760 -0.000138410 16 1 -0.000084951 0.000249619 0.000438716 17 1 -0.000373900 -0.001655658 -0.000826690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769618 RMS 0.000810102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002874769 RMS 0.000744594 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 66 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00333 0.00376 0.01343 0.03920 Eigenvalues --- 0.04115 0.04391 0.04473 0.04597 0.04699 Eigenvalues --- 0.04967 0.05147 0.05401 0.05436 0.08127 Eigenvalues --- 0.11191 0.12060 0.12353 0.12393 0.13205 Eigenvalues --- 0.13683 0.15183 0.15371 0.15809 0.16529 Eigenvalues --- 0.18647 0.19396 0.24039 0.27062 0.28350 Eigenvalues --- 0.29216 0.31555 0.32935 0.33329 0.33811 Eigenvalues --- 0.33888 0.34133 0.34350 0.34560 0.34730 Eigenvalues --- 0.34822 0.34945 0.35091 0.356531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.61857780D-04 EMin= 2.85780459D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02500064 RMS(Int)= 0.00038321 Iteration 2 RMS(Cart)= 0.00041675 RMS(Int)= 0.00008554 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008554 Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000354 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000393 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89987 0.00002 0.00000 -0.00027 -0.00027 2.89960 R2 2.06640 -0.00017 0.00000 -0.00020 -0.00020 2.06621 R3 2.06496 0.00027 0.00000 -0.00001 -0.00001 2.06495 R4 2.06992 -0.00025 0.00000 -0.00008 -0.00008 2.06983 R5 2.94505 -0.00119 0.00000 -0.00439 -0.00439 2.94066 R6 2.89550 0.00124 0.00000 -0.00016 -0.00016 2.89534 R7 2.07159 -0.00033 0.00000 0.00009 0.00009 2.07169 R8 2.89583 -0.00017 0.00000 0.00031 0.00031 2.89613 R9 2.06935 -0.00044 0.00000 0.00002 0.00002 2.06937 R10 2.06724 0.00051 0.00000 0.00029 0.00029 2.06752 R11 2.06513 -0.00002 0.00000 0.00003 0.00003 2.06517 R12 2.06247 0.00022 0.00000 -0.00009 -0.00009 2.06237 R13 2.06662 -0.00020 0.00000 -0.00000 -0.00000 2.06662 R14 2.06554 -0.00011 0.00000 -0.00021 -0.00021 2.06533 R15 2.06553 -0.00008 0.00000 0.00005 0.00005 2.06558 R16 2.06522 0.00033 0.00000 0.00062 0.00062 2.06584 A1 1.94338 -0.00018 0.00000 -0.00005 -0.00005 1.94333 A2 1.93745 0.00085 0.00000 -0.00053 -0.00053 1.93692 A3 1.94273 -0.00064 0.00000 0.00085 0.00085 1.94358 A4 1.88264 -0.00022 0.00000 0.00015 0.00015 1.88279 A5 1.87595 0.00028 0.00000 -0.00022 -0.00022 1.87572 A6 1.87876 -0.00009 0.00000 -0.00021 -0.00021 1.87855 A7 1.95221 -0.00141 0.00000 -0.00636 -0.00656 1.94565 A8 1.91475 0.00287 0.00000 0.03401 0.03409 1.94883 A9 1.87489 -0.00057 0.00000 -0.02319 -0.02329 1.85160 A10 2.00091 -0.00176 0.00000 -0.00560 -0.00571 1.99520 A11 1.85577 0.00125 0.00000 -0.00256 -0.00274 1.85303 A12 1.85769 -0.00037 0.00000 0.00079 0.00099 1.85868 A13 2.03996 -0.00065 0.00000 -0.00336 -0.00355 2.03641 A14 1.89151 0.00132 0.00000 0.00024 -0.00003 1.89148 A15 1.89924 -0.00112 0.00000 -0.00113 -0.00129 1.89795 A16 1.90298 -0.00070 0.00000 -0.02623 -0.02625 1.87672 A17 1.87791 0.00125 0.00000 0.02960 0.02967 1.90758 A18 1.84240 -0.00007 0.00000 0.00154 0.00177 1.84417 A19 1.92296 0.00003 0.00000 0.00178 0.00178 1.92474 A20 1.95283 0.00068 0.00000 -0.00048 -0.00048 1.95235 A21 1.95845 -0.00080 0.00000 -0.00072 -0.00072 1.95773 A22 1.87547 -0.00021 0.00000 -0.00058 -0.00058 1.87489 A23 1.87143 0.00027 0.00000 0.00022 0.00022 1.87165 A24 1.87881 0.00003 0.00000 -0.00024 -0.00024 1.87857 A25 1.92365 -0.00014 0.00000 0.00156 0.00156 1.92521 A26 1.95293 -0.00029 0.00000 0.00037 0.00037 1.95330 A27 1.95162 0.00061 0.00000 -0.00214 -0.00214 1.94948 A28 1.87572 0.00014 0.00000 -0.00013 -0.00013 1.87559 A29 1.87571 -0.00017 0.00000 0.00119 0.00119 1.87689 A30 1.88078 -0.00017 0.00000 -0.00078 -0.00078 1.88000 D1 -3.10592 -0.00062 0.00000 0.01030 0.01027 -3.09565 D2 0.93663 0.00052 0.00000 -0.00438 -0.00450 0.93212 D3 -1.07583 -0.00022 0.00000 -0.01025 -0.01010 -1.08593 D4 -1.00811 -0.00045 0.00000 0.01010 0.01007 -0.99804 D5 3.03444 0.00069 0.00000 -0.00458 -0.00470 3.02974 D6 1.02199 -0.00005 0.00000 -0.01045 -0.01030 1.01169 D7 1.08436 -0.00042 0.00000 0.01004 0.01001 1.09438 D8 -1.15627 0.00072 0.00000 -0.00464 -0.00476 -1.16104 D9 3.11446 -0.00002 0.00000 -0.01051 -0.01036 3.10410 D10 -1.74533 0.00020 0.00000 0.00000 0.00001 -1.74533 D11 2.38032 0.00051 0.00000 0.03745 0.03749 2.41781 D12 0.38503 0.00048 0.00000 0.03610 0.03609 0.42112 D13 0.44875 0.00150 0.00000 0.03670 0.03662 0.48537 D14 -1.70878 0.00181 0.00000 0.07414 0.07410 -1.63468 D15 2.57912 0.00179 0.00000 0.07279 0.07270 2.65182 D16 2.49620 0.00088 0.00000 0.03280 0.03282 2.52902 D17 0.33867 0.00120 0.00000 0.07024 0.07030 0.40897 D18 -1.65662 0.00117 0.00000 0.06889 0.06890 -1.58772 D19 -1.01434 -0.00045 0.00000 0.00239 0.00238 -1.01196 D20 1.07177 -0.00055 0.00000 0.00350 0.00349 1.07526 D21 -3.09957 -0.00054 0.00000 0.00124 0.00123 -3.09834 D22 3.05538 0.00043 0.00000 -0.01317 -0.01323 3.04215 D23 -1.14170 0.00033 0.00000 -0.01206 -0.01212 -1.15381 D24 0.97015 0.00034 0.00000 -0.01432 -0.01438 0.95577 D25 1.00903 0.00013 0.00000 -0.00735 -0.00728 1.00175 D26 3.09514 0.00002 0.00000 -0.00624 -0.00617 3.08897 D27 -1.07620 0.00003 0.00000 -0.00850 -0.00843 -1.08463 D28 3.09926 -0.00067 0.00000 0.00652 0.00650 3.10575 D29 -1.09866 -0.00046 0.00000 0.00667 0.00665 -1.09202 D30 1.01543 -0.00050 0.00000 0.00550 0.00548 1.02091 D31 -1.03227 0.00005 0.00000 -0.01750 -0.01736 -1.04963 D32 1.05299 0.00026 0.00000 -0.01735 -0.01721 1.03578 D33 -3.11610 0.00021 0.00000 -0.01852 -0.01838 -3.13448 D34 0.95783 0.00026 0.00000 -0.01348 -0.01360 0.94423 D35 3.04309 0.00047 0.00000 -0.01332 -0.01344 3.02965 D36 -1.12600 0.00043 0.00000 -0.01449 -0.01461 -1.14062 Item Value Threshold Converged? Maximum Force 0.002960 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.081485 0.001800 NO RMS Displacement 0.025015 0.001200 NO Predicted change in Energy=-3.411737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309760 -1.512817 0.274434 2 6 0 0.137127 -0.103394 0.684564 3 6 0 1.688155 0.008013 0.743272 4 6 0 2.332653 -0.084878 2.130628 5 1 0 3.420960 -0.030996 2.047082 6 1 0 2.014136 0.730705 2.782119 7 1 0 2.092497 -1.024980 2.635119 8 1 0 -1.397953 -1.576135 0.188837 9 1 0 0.119511 -1.794084 -0.690276 10 1 0 0.006402 -2.261141 1.009114 11 1 0 1.982020 0.968348 0.306730 12 1 0 2.120526 -0.757261 0.091786 13 6 0 -0.577877 0.369435 1.954475 14 1 0 -1.660690 0.358349 1.806551 15 1 0 -0.357138 -0.273570 2.810393 16 1 0 -0.292479 1.390046 2.222769 17 1 0 -0.186658 0.564739 -0.122042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534402 0.000000 3 C 2.554290 1.556131 0.000000 4 C 3.530837 2.629026 1.532567 0.000000 5 H 4.388206 3.556017 2.168884 1.092839 0.000000 6 H 4.089299 2.935749 2.187566 1.091361 1.760575 7 H 3.403184 2.911608 2.193093 1.093608 1.760286 8 H 1.093389 2.184303 3.512973 4.462266 5.390960 9 H 1.092725 2.179203 2.786262 3.972012 4.636936 10 H 1.095309 2.185931 2.836904 3.377182 4.208341 11 H 3.377792 2.166799 1.095066 2.135142 2.469426 12 H 2.551571 2.170899 1.094086 2.157307 2.458002 13 C 2.537183 1.532146 2.594714 2.951036 4.019903 14 H 2.770137 2.168918 3.531013 4.030913 5.102216 15 H 2.822954 2.189156 2.921558 2.780766 3.862060 16 H 3.496130 2.186549 2.832285 3.012509 3.979932 17 H 2.118628 1.096289 2.138605 3.441431 4.251459 6 7 8 9 10 6 H 0.000000 7 H 1.763570 0.000000 8 H 4.867131 4.297826 0.000000 9 H 4.692727 3.942391 1.767212 0.000000 10 H 4.015680 2.919551 1.764738 1.766030 0.000000 11 H 2.486977 3.067077 4.232317 3.477642 3.850456 12 H 3.076241 2.557539 3.613816 2.385515 2.751848 13 C 2.744821 3.088458 2.752316 3.487387 2.855700 14 H 3.820304 4.084916 2.535400 3.746495 3.205749 15 H 2.575326 2.568277 3.106851 3.846275 2.706881 16 H 2.463347 3.419137 3.762603 4.335233 3.859204 17 H 3.647628 3.914549 2.479359 2.445541 3.049980 11 12 13 14 15 11 H 0.000000 12 H 1.744452 0.000000 13 C 3.102714 3.467050 0.000000 14 H 3.986338 4.299139 1.092926 0.000000 15 H 3.644495 3.709933 1.093059 1.762461 0.000000 16 H 3.003728 3.869705 1.093197 1.763416 1.765531 17 H 2.247200 2.667677 2.122055 2.436152 3.054668 16 17 16 H 0.000000 17 H 2.488065 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3708853 3.6033705 2.8238799 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.8470561031 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.26D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000540 -0.006715 0.001493 Rot= 0.999999 0.000879 0.000093 0.000727 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.827843352 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083170 -0.001036947 0.003613173 2 6 0.000202808 -0.000143315 -0.004822720 3 6 -0.000399514 0.004844702 0.001960607 4 6 0.000295109 -0.003677177 -0.000461508 5 1 -0.000027149 -0.000046541 -0.000072446 6 1 -0.000040433 0.000004301 -0.000046385 7 1 0.000008183 -0.000053235 0.000020592 8 1 -0.000038080 0.000007575 0.000030450 9 1 -0.000042003 0.000021743 0.000010725 10 1 -0.000051473 -0.000018543 -0.000008397 11 1 0.000112314 0.000092475 0.000057170 12 1 -0.000008368 0.000109460 -0.000045979 13 6 0.000089562 -0.000017123 0.000045980 14 1 -0.000043907 0.000049981 -0.000034143 15 1 -0.000001605 -0.000045248 -0.000071759 16 1 -0.000085172 -0.000044256 -0.000020069 17 1 -0.000053440 -0.000047852 -0.000155292 ------------------------------------------------------------------- Cartesian Forces: Max 0.004844702 RMS 0.001243633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003293723 RMS 0.000635753 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 66 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.36D-04 DEPred=-3.41D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.0735D+00 5.3691D-01 Trust test= 9.84D-01 RLast= 1.79D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00333 0.00376 0.01359 0.03927 Eigenvalues --- 0.04095 0.04416 0.04476 0.04600 0.04697 Eigenvalues --- 0.04961 0.05150 0.05393 0.05436 0.08108 Eigenvalues --- 0.11093 0.12059 0.12356 0.12385 0.13254 Eigenvalues --- 0.13704 0.15229 0.15356 0.15810 0.16547 Eigenvalues --- 0.18653 0.19426 0.24038 0.27176 0.28425 Eigenvalues --- 0.29188 0.31548 0.32950 0.33330 0.33824 Eigenvalues --- 0.33885 0.34135 0.34354 0.34559 0.34736 Eigenvalues --- 0.34820 0.34973 0.35094 0.356701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.40189948D-06 EMin= 2.85259247D-03 Quartic linear search produced a step of 0.01693. Iteration 1 RMS(Cart)= 0.00176021 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89960 -0.00002 -0.00000 0.00013 0.00013 2.89973 R2 2.06621 0.00003 -0.00000 0.00013 0.00013 2.06634 R3 2.06495 -0.00003 -0.00000 -0.00009 -0.00009 2.06486 R4 2.06983 -0.00001 -0.00000 -0.00003 -0.00003 2.06980 R5 2.94066 0.00008 -0.00007 0.00007 -0.00000 2.94066 R6 2.89534 -0.00007 -0.00000 -0.00036 -0.00036 2.89497 R7 2.07169 0.00010 0.00000 0.00030 0.00030 2.07199 R8 2.89613 -0.00018 0.00001 -0.00049 -0.00048 2.89565 R9 2.06937 0.00009 0.00000 0.00033 0.00033 2.06971 R10 2.06752 -0.00005 0.00000 -0.00023 -0.00023 2.06730 R11 2.06517 -0.00002 0.00000 -0.00006 -0.00006 2.06511 R12 2.06237 -0.00001 -0.00000 -0.00007 -0.00008 2.06230 R13 2.06662 0.00005 -0.00000 0.00021 0.00021 2.06683 R14 2.06533 0.00005 -0.00000 0.00014 0.00014 2.06547 R15 2.06558 -0.00003 0.00000 -0.00007 -0.00007 2.06551 R16 2.06584 -0.00007 0.00001 -0.00019 -0.00018 2.06567 A1 1.94333 -0.00005 -0.00000 -0.00057 -0.00057 1.94277 A2 1.93692 0.00000 -0.00001 0.00015 0.00014 1.93706 A3 1.94358 0.00007 0.00001 0.00059 0.00060 1.94418 A4 1.88279 0.00001 0.00000 -0.00010 -0.00010 1.88269 A5 1.87572 -0.00003 -0.00000 -0.00039 -0.00039 1.87533 A6 1.87855 -0.00000 -0.00000 0.00031 0.00030 1.87886 A7 1.94565 0.00041 -0.00011 -0.00001 -0.00013 1.94552 A8 1.94883 -0.00156 0.00058 -0.00103 -0.00045 1.94838 A9 1.85160 0.00112 -0.00039 -0.00084 -0.00124 1.85036 A10 1.99520 0.00021 -0.00010 0.00088 0.00079 1.99598 A11 1.85303 0.00000 -0.00005 0.00023 0.00018 1.85321 A12 1.85868 -0.00003 0.00002 0.00075 0.00077 1.85945 A13 2.03641 0.00007 -0.00006 0.00013 0.00006 2.03647 A14 1.89148 0.00003 -0.00000 0.00024 0.00023 1.89172 A15 1.89795 0.00002 -0.00002 0.00037 0.00034 1.89829 A16 1.87672 0.00120 -0.00044 -0.00110 -0.00154 1.87518 A17 1.90758 -0.00128 0.00050 0.00067 0.00118 1.90876 A18 1.84417 -0.00002 0.00003 -0.00039 -0.00035 1.84382 A19 1.92474 -0.00009 0.00003 -0.00052 -0.00049 1.92425 A20 1.95235 -0.00006 -0.00001 -0.00057 -0.00058 1.95177 A21 1.95773 0.00003 -0.00001 0.00039 0.00038 1.95812 A22 1.87489 0.00009 -0.00001 0.00066 0.00065 1.87555 A23 1.87165 0.00001 0.00000 -0.00015 -0.00014 1.87151 A24 1.87857 0.00003 -0.00000 0.00022 0.00022 1.87879 A25 1.92521 -0.00002 0.00003 -0.00038 -0.00036 1.92485 A26 1.95330 -0.00009 0.00001 -0.00057 -0.00056 1.95273 A27 1.94948 0.00008 -0.00004 0.00070 0.00066 1.95014 A28 1.87559 0.00005 -0.00000 0.00019 0.00019 1.87578 A29 1.87689 -0.00005 0.00002 -0.00052 -0.00050 1.87639 A30 1.88000 0.00004 -0.00001 0.00059 0.00058 1.88058 D1 -3.09565 -0.00051 0.00017 -0.00190 -0.00173 -3.09738 D2 0.93212 0.00015 -0.00008 -0.00223 -0.00231 0.92981 D3 -1.08593 0.00034 -0.00017 -0.00211 -0.00228 -1.08821 D4 -0.99804 -0.00053 0.00017 -0.00230 -0.00213 -1.00017 D5 3.02974 0.00013 -0.00008 -0.00264 -0.00272 3.02702 D6 1.01169 0.00032 -0.00017 -0.00252 -0.00269 1.00900 D7 1.09438 -0.00049 0.00017 -0.00142 -0.00125 1.09312 D8 -1.16104 0.00018 -0.00008 -0.00175 -0.00184 -1.16287 D9 3.10410 0.00036 -0.00018 -0.00164 -0.00181 3.10229 D10 -1.74533 0.00329 0.00000 0.00000 -0.00000 -1.74533 D11 2.41781 0.00163 0.00063 0.00117 0.00180 2.41961 D12 0.42112 0.00163 0.00061 0.00131 0.00192 0.42304 D13 0.48537 0.00167 0.00062 -0.00069 -0.00008 0.48530 D14 -1.63468 0.00001 0.00125 0.00048 0.00173 -1.63295 D15 2.65182 0.00001 0.00123 0.00061 0.00184 2.65366 D16 2.52902 0.00175 0.00056 0.00088 0.00143 2.53045 D17 0.40897 0.00009 0.00119 0.00205 0.00324 0.41220 D18 -1.58772 0.00009 0.00117 0.00218 0.00335 -1.58437 D19 -1.01196 -0.00039 0.00004 -0.00331 -0.00327 -1.01524 D20 1.07526 -0.00041 0.00006 -0.00370 -0.00364 1.07162 D21 -3.09834 -0.00036 0.00002 -0.00285 -0.00283 -3.10117 D22 3.04215 0.00023 -0.00022 -0.00314 -0.00336 3.03878 D23 -1.15381 0.00021 -0.00021 -0.00353 -0.00374 -1.15755 D24 0.95577 0.00025 -0.00024 -0.00268 -0.00292 0.95285 D25 1.00175 0.00013 -0.00012 -0.00442 -0.00454 0.99721 D26 3.08897 0.00011 -0.00010 -0.00480 -0.00491 3.08406 D27 -1.08463 0.00015 -0.00014 -0.00395 -0.00410 -1.08872 D28 3.10575 -0.00069 0.00011 -0.00160 -0.00149 3.10426 D29 -1.09202 -0.00068 0.00011 -0.00149 -0.00137 -1.09339 D30 1.02091 -0.00067 0.00009 -0.00133 -0.00123 1.01967 D31 -1.04963 0.00034 -0.00029 -0.00207 -0.00236 -1.05200 D32 1.03578 0.00035 -0.00029 -0.00195 -0.00224 1.03354 D33 -3.13448 0.00037 -0.00031 -0.00179 -0.00210 -3.13658 D34 0.94423 0.00031 -0.00023 -0.00276 -0.00299 0.94124 D35 3.02965 0.00031 -0.00023 -0.00264 -0.00287 3.02677 D36 -1.14062 0.00033 -0.00025 -0.00248 -0.00273 -1.14335 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006638 0.001800 NO RMS Displacement 0.001760 0.001200 NO Predicted change in Energy=-1.262262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309407 -1.513011 0.275120 2 6 0 0.137407 -0.103403 0.684952 3 6 0 1.688444 0.007959 0.743466 4 6 0 2.333070 -0.084653 2.130501 5 1 0 3.421356 -0.032304 2.046099 6 1 0 2.015411 0.732044 2.780946 7 1 0 2.092164 -1.024092 2.636111 8 1 0 -1.397821 -1.576307 0.191464 9 1 0 0.117993 -1.793714 -0.690529 10 1 0 0.007686 -2.261782 1.008915 11 1 0 1.982466 0.969100 0.308365 12 1 0 2.120977 -0.755982 0.090724 13 6 0 -0.578408 0.369284 1.954227 14 1 0 -1.661019 0.361027 1.804129 15 1 0 -0.360650 -0.276093 2.809075 16 1 0 -0.291674 1.388815 2.224811 17 1 0 -0.186560 0.563494 -0.122821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534470 0.000000 3 C 2.554233 1.556130 0.000000 4 C 3.530627 2.628859 1.532313 0.000000 5 H 4.387193 3.555573 2.168285 1.092809 0.000000 6 H 4.089525 2.935654 2.186900 1.091321 1.760940 7 H 3.403067 2.911316 2.193222 1.093720 1.760259 8 H 1.093458 2.184011 3.512782 4.461440 5.389628 9 H 1.092676 2.179329 2.787236 3.973118 4.637231 10 H 1.095290 2.186407 2.836747 3.377167 4.207074 11 H 3.378559 2.167101 1.095242 2.133893 2.468387 12 H 2.552226 2.171063 1.093967 2.157859 2.457273 13 C 2.536690 1.531954 2.595210 2.951920 4.020923 14 H 2.770693 2.168546 3.531086 4.032108 5.103313 15 H 2.820199 2.188557 2.923391 2.784464 3.865894 16 H 3.496027 2.186777 2.832316 3.011525 3.979713 17 H 2.117857 1.096450 2.138858 3.441815 4.251618 6 7 8 9 10 6 H 0.000000 7 H 1.763769 0.000000 8 H 4.866627 4.296654 0.000000 9 H 4.693697 3.944135 1.767164 0.000000 10 H 4.016721 2.919708 1.764526 1.766172 0.000000 11 H 2.484137 3.066472 4.233097 3.479539 3.850861 12 H 3.076144 2.559631 3.614557 2.387297 2.752546 13 C 2.746444 3.088432 2.750291 3.486871 2.856507 14 H 3.822037 4.086212 2.534408 3.745812 3.208749 15 H 2.581240 2.570159 3.101317 3.844412 2.705404 16 H 2.462372 3.416719 3.761650 4.335381 3.859388 17 H 3.648143 3.914680 2.478846 2.443660 3.049711 11 12 13 14 15 11 H 0.000000 12 H 1.744265 0.000000 13 C 3.102695 3.467786 0.000000 14 H 3.985229 4.299646 1.092999 0.000000 15 H 3.646128 3.711900 1.093021 1.762611 0.000000 16 H 3.003438 3.869802 1.093103 1.763074 1.765797 17 H 2.248358 2.666710 2.122590 2.434781 3.054706 16 17 16 H 0.000000 17 H 2.490699 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3716760 3.6029229 2.8237191 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.8472216535 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.26D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000155 -0.000304 0.000154 Rot= 1.000000 0.000043 0.000000 -0.000028 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.827844689 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042089 -0.001048159 0.003641887 2 6 0.000227258 -0.000246344 -0.005112456 3 6 -0.000470195 0.005183623 0.001905470 4 6 0.000299642 -0.003893153 -0.000402631 5 1 -0.000007895 -0.000002405 -0.000009168 6 1 -0.000009318 0.000000102 0.000000385 7 1 0.000012811 0.000004139 0.000000146 8 1 -0.000007637 -0.000005965 0.000004625 9 1 -0.000004604 0.000006537 0.000004559 10 1 -0.000007690 -0.000002847 0.000003942 11 1 0.000010401 0.000012087 -0.000003677 12 1 0.000002362 0.000003234 -0.000018473 13 6 0.000012882 -0.000006344 0.000010285 14 1 -0.000004951 0.000004922 0.000000749 15 1 0.000005928 -0.000005575 -0.000007076 16 1 -0.000022558 -0.000008779 -0.000003707 17 1 0.000005653 0.000004926 -0.000014861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005183623 RMS 0.001304189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003358605 RMS 0.000646038 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 66 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-06 DEPred=-1.26D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.0735D+00 4.8570D-02 Trust test= 1.06D+00 RLast= 1.62D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00304 0.00342 0.00378 0.01338 0.03779 Eigenvalues --- 0.04058 0.04394 0.04467 0.04600 0.04698 Eigenvalues --- 0.04951 0.05105 0.05369 0.05403 0.08106 Eigenvalues --- 0.11089 0.12057 0.12356 0.12392 0.13090 Eigenvalues --- 0.13700 0.15030 0.15268 0.15795 0.16532 Eigenvalues --- 0.18646 0.19179 0.24027 0.27125 0.28235 Eigenvalues --- 0.29203 0.31553 0.32951 0.33331 0.33774 Eigenvalues --- 0.33881 0.34143 0.34333 0.34558 0.34715 Eigenvalues --- 0.34818 0.34905 0.35085 0.355951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.41487484D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89797 0.10203 Iteration 1 RMS(Cart)= 0.00034976 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89973 0.00001 -0.00001 0.00009 0.00007 2.89980 R2 2.06634 0.00001 -0.00001 0.00004 0.00002 2.06636 R3 2.06486 -0.00001 0.00001 -0.00003 -0.00002 2.06484 R4 2.06980 0.00000 0.00000 -0.00001 -0.00000 2.06979 R5 2.94066 -0.00001 0.00000 -0.00007 -0.00007 2.94059 R6 2.89497 -0.00000 0.00004 -0.00007 -0.00003 2.89495 R7 2.07199 0.00001 -0.00003 0.00006 0.00003 2.07202 R8 2.89565 -0.00001 0.00005 -0.00010 -0.00005 2.89560 R9 2.06971 0.00001 -0.00003 0.00009 0.00006 2.06977 R10 2.06730 0.00001 0.00002 -0.00001 0.00001 2.06731 R11 2.06511 -0.00001 0.00001 -0.00003 -0.00002 2.06509 R12 2.06230 0.00000 0.00001 0.00000 0.00001 2.06231 R13 2.06683 -0.00001 -0.00002 0.00002 0.00000 2.06683 R14 2.06547 0.00001 -0.00001 0.00004 0.00002 2.06549 R15 2.06551 -0.00000 0.00001 -0.00002 -0.00001 2.06550 R16 2.06567 -0.00002 0.00002 -0.00005 -0.00003 2.06563 A1 1.94277 0.00001 0.00006 -0.00004 0.00002 1.94278 A2 1.93706 -0.00001 -0.00001 -0.00001 -0.00002 1.93704 A3 1.94418 0.00001 -0.00006 0.00008 0.00002 1.94419 A4 1.88269 0.00000 0.00001 -0.00001 -0.00000 1.88269 A5 1.87533 -0.00001 0.00004 -0.00011 -0.00007 1.87527 A6 1.87886 0.00000 -0.00003 0.00009 0.00006 1.87891 A7 1.94552 0.00042 0.00001 -0.00021 -0.00020 1.94532 A8 1.94838 -0.00149 0.00005 -0.00027 -0.00022 1.94816 A9 1.85036 0.00115 0.00013 -0.00008 0.00004 1.85041 A10 1.99598 0.00012 -0.00008 0.00024 0.00016 1.99614 A11 1.85321 0.00002 -0.00002 0.00004 0.00003 1.85324 A12 1.85945 -0.00006 -0.00008 0.00030 0.00022 1.85967 A13 2.03647 0.00003 -0.00001 0.00007 0.00006 2.03653 A14 1.89172 -0.00004 -0.00002 -0.00001 -0.00003 1.89168 A15 1.89829 0.00005 -0.00003 0.00010 0.00007 1.89836 A16 1.87518 0.00134 0.00016 -0.00033 -0.00017 1.87501 A17 1.90876 -0.00133 -0.00012 0.00028 0.00016 1.90892 A18 1.84382 -0.00001 0.00004 -0.00014 -0.00011 1.84371 A19 1.92425 -0.00001 0.00005 -0.00013 -0.00008 1.92417 A20 1.95177 -0.00001 0.00006 -0.00012 -0.00006 1.95171 A21 1.95812 0.00001 -0.00004 0.00015 0.00011 1.95822 A22 1.87555 0.00001 -0.00007 0.00014 0.00007 1.87562 A23 1.87151 -0.00000 0.00001 -0.00005 -0.00003 1.87148 A24 1.87879 -0.00000 -0.00002 0.00002 -0.00000 1.87879 A25 1.92485 -0.00000 0.00004 -0.00007 -0.00003 1.92482 A26 1.95273 -0.00002 0.00006 -0.00019 -0.00014 1.95260 A27 1.95014 0.00002 -0.00007 0.00024 0.00018 1.95032 A28 1.87578 0.00001 -0.00002 0.00005 0.00003 1.87581 A29 1.87639 -0.00001 0.00005 -0.00018 -0.00013 1.87626 A30 1.88058 0.00000 -0.00006 0.00015 0.00009 1.88067 D1 -3.09738 -0.00054 0.00018 -0.00026 -0.00008 -3.09746 D2 0.92981 0.00019 0.00024 -0.00018 0.00005 0.92987 D3 -1.08821 0.00035 0.00023 -0.00036 -0.00013 -1.08833 D4 -1.00017 -0.00054 0.00022 -0.00031 -0.00009 -1.00026 D5 3.02702 0.00019 0.00028 -0.00023 0.00004 3.02706 D6 1.00900 0.00035 0.00027 -0.00041 -0.00013 1.00886 D7 1.09312 -0.00054 0.00013 -0.00015 -0.00002 1.09311 D8 -1.16287 0.00019 0.00019 -0.00007 0.00012 -1.16276 D9 3.10229 0.00035 0.00018 -0.00025 -0.00006 3.10223 D10 -1.74533 0.00336 0.00000 0.00000 0.00000 -1.74533 D11 2.41961 0.00161 -0.00018 0.00040 0.00021 2.41982 D12 0.42304 0.00162 -0.00020 0.00051 0.00032 0.42336 D13 0.48530 0.00176 0.00001 -0.00035 -0.00035 0.48495 D14 -1.63295 0.00001 -0.00018 0.00004 -0.00014 -1.63309 D15 2.65366 0.00002 -0.00019 0.00016 -0.00003 2.65363 D16 2.53045 0.00177 -0.00015 0.00018 0.00003 2.53048 D17 0.41220 0.00002 -0.00033 0.00057 0.00024 0.41245 D18 -1.58437 0.00003 -0.00034 0.00069 0.00035 -1.58402 D19 -1.01524 -0.00040 0.00033 0.00002 0.00035 -1.01488 D20 1.07162 -0.00040 0.00037 -0.00009 0.00028 1.07190 D21 -3.10117 -0.00039 0.00029 0.00014 0.00043 -3.10075 D22 3.03878 0.00023 0.00034 0.00035 0.00069 3.03948 D23 -1.15755 0.00022 0.00038 0.00024 0.00062 -1.15693 D24 0.95285 0.00023 0.00030 0.00047 0.00077 0.95361 D25 0.99721 0.00018 0.00046 -0.00004 0.00042 0.99763 D26 3.08406 0.00017 0.00050 -0.00015 0.00035 3.08442 D27 -1.08872 0.00018 0.00042 0.00008 0.00049 -1.08823 D28 3.10426 -0.00068 0.00015 0.00081 0.00097 3.10522 D29 -1.09339 -0.00068 0.00014 0.00082 0.00097 -1.09242 D30 1.01967 -0.00068 0.00013 0.00087 0.00099 1.02067 D31 -1.05200 0.00034 0.00024 0.00059 0.00083 -1.05117 D32 1.03354 0.00034 0.00023 0.00060 0.00083 1.03437 D33 -3.13658 0.00034 0.00021 0.00064 0.00086 -3.13572 D34 0.94124 0.00035 0.00031 0.00039 0.00069 0.94193 D35 3.02677 0.00035 0.00029 0.00040 0.00069 3.02747 D36 -1.14335 0.00036 0.00028 0.00044 0.00072 -1.14263 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001300 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-5.853321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5561 -DE/DX = 0.0 ! ! R6 R(2,13) 1.532 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0965 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,12) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0913 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.093 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3123 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9853 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3932 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8703 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4487 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6505 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4701 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.6339 -DE/DX = -0.0015 ! ! A9 A(1,2,17) 106.018 -DE/DX = 0.0012 ! ! A10 A(3,2,13) 114.3614 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.1813 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.5387 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 116.681 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3873 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7643 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.4398 -DE/DX = 0.0013 ! ! A17 A(4,3,12) 109.3639 -DE/DX = -0.0013 ! ! A18 A(11,3,12) 105.6429 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2515 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8282 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1918 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.461 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2296 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6469 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.2859 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.8834 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.7348 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.474 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5092 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7494 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.4666 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) 53.2744 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -62.3498 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -57.3056 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 173.4353 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 57.8112 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 62.6314 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) -66.6277 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 177.7482 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -99.9998 -DE/DX = 0.0034 ! ! D11 D(1,2,3,11) 138.6336 -DE/DX = 0.0016 ! ! D12 D(1,2,3,12) 24.2384 -DE/DX = 0.0016 ! ! D13 D(13,2,3,4) 27.8054 -DE/DX = 0.0018 ! ! D14 D(13,2,3,11) -93.5612 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 152.0436 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 144.9842 -DE/DX = 0.0018 ! ! D17 D(17,2,3,11) 23.6175 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -90.7776 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.1688 -DE/DX = -0.0004 ! ! D20 D(1,2,13,15) 61.399 -DE/DX = -0.0004 ! ! D21 D(1,2,13,16) -177.6842 -DE/DX = -0.0004 ! ! D22 D(3,2,13,14) 174.1095 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -66.3226 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 54.5942 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 57.136 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 176.7039 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -62.3793 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) 177.8609 -DE/DX = -0.0007 ! ! D29 D(2,3,4,6) -62.6467 -DE/DX = -0.0007 ! ! D30 D(2,3,4,7) 58.423 -DE/DX = -0.0007 ! ! D31 D(11,3,4,5) -60.2749 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 59.2175 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) -179.7128 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 53.9289 -DE/DX = 0.0004 ! ! D35 D(12,3,4,6) 173.4214 -DE/DX = 0.0004 ! ! D36 D(12,3,4,7) -65.509 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00925144 RMS(Int)= 0.00631145 Iteration 2 RMS(Cart)= 0.00005304 RMS(Int)= 0.00631135 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00631135 Iteration 1 RMS(Cart)= 0.00620184 RMS(Int)= 0.00422941 Iteration 2 RMS(Cart)= 0.00415688 RMS(Int)= 0.00467341 Iteration 3 RMS(Cart)= 0.00278563 RMS(Int)= 0.00537731 Iteration 4 RMS(Cart)= 0.00186649 RMS(Int)= 0.00597016 Iteration 5 RMS(Cart)= 0.00125053 RMS(Int)= 0.00640640 Iteration 6 RMS(Cart)= 0.00083780 RMS(Int)= 0.00671264 Iteration 7 RMS(Cart)= 0.00056127 RMS(Int)= 0.00692321 Iteration 8 RMS(Cart)= 0.00037601 RMS(Int)= 0.00706647 Iteration 9 RMS(Cart)= 0.00025189 RMS(Int)= 0.00716336 Iteration 10 RMS(Cart)= 0.00016875 RMS(Int)= 0.00722867 Iteration 11 RMS(Cart)= 0.00011304 RMS(Int)= 0.00727259 Iteration 12 RMS(Cart)= 0.00007573 RMS(Int)= 0.00730209 Iteration 13 RMS(Cart)= 0.00005073 RMS(Int)= 0.00732189 Iteration 14 RMS(Cart)= 0.00003398 RMS(Int)= 0.00733517 Iteration 15 RMS(Cart)= 0.00002277 RMS(Int)= 0.00734407 Iteration 16 RMS(Cart)= 0.00001525 RMS(Int)= 0.00735003 Iteration 17 RMS(Cart)= 0.00001022 RMS(Int)= 0.00735403 Iteration 18 RMS(Cart)= 0.00000684 RMS(Int)= 0.00735671 Iteration 19 RMS(Cart)= 0.00000458 RMS(Int)= 0.00735850 Iteration 20 RMS(Cart)= 0.00000307 RMS(Int)= 0.00735970 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00736051 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00736105 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00736141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303890 -1.510270 0.301045 2 6 0 0.142139 -0.089529 0.671739 3 6 0 1.691760 0.035227 0.739217 4 6 0 2.333767 -0.106071 2.123407 5 1 0 3.422276 -0.052885 2.042608 6 1 0 2.016412 0.688523 2.800906 7 1 0 2.090350 -1.061861 2.596225 8 1 0 -1.392584 -1.577785 0.224440 9 1 0 0.119336 -1.815283 -0.659072 10 1 0 0.018214 -2.239050 1.052609 11 1 0 1.978831 1.000782 0.309188 12 1 0 2.135640 -0.721966 0.086205 13 6 0 -0.587129 0.371738 1.937545 14 1 0 -1.668691 0.348839 1.781367 15 1 0 -0.365281 -0.271788 2.792730 16 1 0 -0.316068 1.394767 2.211030 17 1 0 -0.183649 0.576993 -0.135633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534556 0.000000 3 C 2.561869 1.556099 0.000000 4 C 3.500001 2.628849 1.532357 0.000000 5 H 4.363636 3.555267 2.168243 1.092799 0.000000 6 H 4.058054 2.941363 2.186952 1.091375 1.761010 7 H 3.346835 2.905960 2.193388 1.093775 1.760270 8 H 1.093473 2.184115 3.518520 4.433701 5.367861 9 H 1.092693 2.179405 2.802163 3.945542 4.616767 10 H 1.095318 2.186519 2.841005 3.325356 4.164980 11 H 3.393561 2.166485 1.095277 2.154644 2.489678 12 H 2.572719 2.171836 1.093981 2.137469 2.435286 13 C 2.510042 1.531948 2.596646 2.965549 4.033197 14 H 2.740497 2.168536 3.532289 4.042723 5.113470 15 H 2.783182 2.188446 2.922771 2.785734 3.867323 16 H 3.476699 2.186894 2.836540 3.046607 4.012391 17 H 2.135839 1.096466 2.139166 3.450684 4.259598 6 7 8 9 10 6 H 0.000000 7 H 1.763861 0.000000 8 H 4.836898 4.245276 0.000000 9 H 4.673264 3.879369 1.767174 0.000000 10 H 3.952218 2.839414 1.764507 1.766255 0.000000 11 H 2.511489 3.081796 4.245306 3.510765 3.859172 12 H 3.061584 2.533334 3.633167 2.411693 2.778304 13 C 2.761191 3.107726 2.717374 3.467647 2.822369 14 H 3.838598 4.096884 2.492415 3.719706 3.173942 15 H 2.568020 2.587074 3.058936 3.812108 2.654281 16 H 2.507428 3.460382 3.733831 4.327989 3.828618 17 H 3.670963 3.914072 2.496846 2.467544 3.063130 11 12 13 14 15 11 H 0.000000 12 H 1.744182 0.000000 13 C 3.103449 3.469455 0.000000 14 H 3.987074 4.300364 1.093020 0.000000 15 H 3.644485 3.712485 1.093015 1.762643 0.000000 16 H 3.006457 3.873798 1.093096 1.763000 1.765844 17 H 2.248062 2.667509 2.122026 2.435629 3.054296 16 17 16 H 0.000000 17 H 2.488597 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3739165 3.5958357 2.8511492 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9706153817 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.38D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.002057 0.004645 -0.004116 Rot= 1.000000 0.000394 0.000105 0.000326 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.828241666 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001549325 -0.000521411 -0.000005432 2 6 -0.001094213 -0.001584272 -0.001125819 3 6 -0.000709353 0.000633607 0.001267841 4 6 -0.000172697 -0.000622841 -0.000086948 5 1 -0.000023617 0.000014659 0.000002860 6 1 0.000124083 0.000000668 0.000423582 7 1 -0.000215921 0.000088165 -0.000455125 8 1 0.000165840 0.000122379 -0.000003529 9 1 -0.000086207 -0.000529568 -0.000178510 10 1 0.000076694 0.000436436 0.000009000 11 1 0.000771411 0.000174543 0.002029790 12 1 -0.001072988 0.000423721 -0.002084779 13 6 0.000948110 0.002764367 0.000753914 14 1 0.000114844 0.000040764 -0.000060165 15 1 0.000078479 -0.000020021 -0.000131792 16 1 -0.000098034 0.000242726 0.000430098 17 1 -0.000355756 -0.001663921 -0.000784987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764367 RMS 0.000827698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002744824 RMS 0.000740011 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 67 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.00342 0.00378 0.01334 0.03782 Eigenvalues --- 0.04057 0.04384 0.04455 0.04600 0.04697 Eigenvalues --- 0.04953 0.05102 0.05367 0.05407 0.08112 Eigenvalues --- 0.11107 0.12056 0.12354 0.12396 0.13084 Eigenvalues --- 0.13696 0.15031 0.15263 0.15798 0.16534 Eigenvalues --- 0.18651 0.19173 0.24022 0.27125 0.28228 Eigenvalues --- 0.29209 0.31556 0.32955 0.33330 0.33767 Eigenvalues --- 0.33882 0.34141 0.34334 0.34559 0.34713 Eigenvalues --- 0.34818 0.34912 0.35086 0.355891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.30119832D-04 EMin= 3.04270014D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02379113 RMS(Int)= 0.00035533 Iteration 2 RMS(Cart)= 0.00037920 RMS(Int)= 0.00008321 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008321 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000234 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89989 0.00000 0.00000 0.00010 0.00010 2.90000 R2 2.06636 -0.00017 0.00000 -0.00000 -0.00000 2.06636 R3 2.06489 0.00027 0.00000 -0.00011 -0.00011 2.06478 R4 2.06985 -0.00026 0.00000 -0.00018 -0.00018 2.06967 R5 2.94060 -0.00119 0.00000 -0.00465 -0.00465 2.93595 R6 2.89496 0.00123 0.00000 -0.00034 -0.00034 2.89462 R7 2.07202 -0.00033 0.00000 0.00036 0.00036 2.07238 R8 2.89574 -0.00017 0.00000 -0.00034 -0.00034 2.89539 R9 2.06977 -0.00044 0.00000 0.00046 0.00046 2.07023 R10 2.06732 0.00052 0.00000 0.00035 0.00035 2.06768 R11 2.06509 -0.00002 0.00000 -0.00012 -0.00012 2.06497 R12 2.06240 0.00023 0.00000 -0.00001 -0.00001 2.06239 R13 2.06693 -0.00022 0.00000 0.00001 0.00001 2.06695 R14 2.06551 -0.00011 0.00000 0.00001 0.00001 2.06552 R15 2.06550 -0.00008 0.00000 -0.00005 -0.00005 2.06545 R16 2.06565 0.00031 0.00000 0.00028 0.00028 2.06593 A1 1.94279 -0.00019 0.00000 -0.00024 -0.00024 1.94255 A2 1.93704 0.00085 0.00000 -0.00023 -0.00023 1.93681 A3 1.94420 -0.00064 0.00000 0.00101 0.00101 1.94521 A4 1.88267 -0.00022 0.00000 -0.00004 -0.00004 1.88263 A5 1.87525 0.00028 0.00000 -0.00084 -0.00084 1.87441 A6 1.87893 -0.00009 0.00000 0.00030 0.00030 1.87923 A7 1.95427 -0.00136 0.00000 -0.00770 -0.00787 1.94640 A8 1.91771 0.00274 0.00000 0.03108 0.03116 1.94887 A9 1.87398 -0.00050 0.00000 -0.02232 -0.02244 1.85154 A10 1.99774 -0.00175 0.00000 -0.00458 -0.00463 1.99310 A11 1.85364 0.00125 0.00000 -0.00177 -0.00194 1.85169 A12 1.85870 -0.00035 0.00000 0.00269 0.00287 1.86157 A13 2.03644 -0.00060 0.00000 -0.00264 -0.00284 2.03361 A14 1.89089 0.00130 0.00000 0.00041 0.00014 1.89104 A15 1.89936 -0.00113 0.00000 -0.00123 -0.00141 1.89795 A16 1.90301 -0.00064 0.00000 -0.02687 -0.02688 1.87613 A17 1.88113 0.00116 0.00000 0.02994 0.03000 1.91114 A18 1.84363 -0.00006 0.00000 0.00083 0.00107 1.84470 A19 1.92415 0.00003 0.00000 0.00088 0.00088 1.92503 A20 1.95173 0.00069 0.00000 -0.00079 -0.00079 1.95094 A21 1.95824 -0.00079 0.00000 -0.00003 -0.00003 1.95821 A22 1.87560 -0.00021 0.00000 0.00010 0.00010 1.87570 A23 1.87147 0.00026 0.00000 -0.00005 -0.00005 1.87142 A24 1.87880 0.00003 0.00000 -0.00009 -0.00009 1.87870 A25 1.92482 -0.00014 0.00000 0.00112 0.00112 1.92594 A26 1.95259 -0.00030 0.00000 -0.00091 -0.00091 1.95168 A27 1.95032 0.00062 0.00000 -0.00048 -0.00048 1.94984 A28 1.87581 0.00014 0.00000 0.00006 0.00006 1.87587 A29 1.87626 -0.00017 0.00000 0.00013 0.00013 1.87639 A30 1.88067 -0.00017 0.00000 0.00012 0.00012 1.88079 D1 -3.10895 -0.00065 0.00000 0.00905 0.00900 -3.09996 D2 0.93384 0.00053 0.00000 -0.00374 -0.00384 0.93000 D3 -1.08085 -0.00019 0.00000 -0.01077 -0.01062 -1.09147 D4 -1.01178 -0.00049 0.00000 0.00869 0.00864 -1.00314 D5 3.03102 0.00070 0.00000 -0.00410 -0.00420 3.02682 D6 1.01633 -0.00002 0.00000 -0.01113 -0.01098 1.00535 D7 1.08162 -0.00045 0.00000 0.00959 0.00954 1.09116 D8 -1.15877 0.00073 0.00000 -0.00320 -0.00329 -1.16207 D9 3.10972 0.00001 0.00000 -0.01023 -0.01008 3.09964 D10 -1.67552 0.00039 0.00000 0.00000 0.00001 -1.67551 D11 2.45318 0.00061 0.00000 0.03749 0.03752 2.49070 D12 0.45670 0.00058 0.00000 0.03693 0.03692 0.49362 D13 0.52179 0.00156 0.00000 0.03239 0.03233 0.55412 D14 -1.63270 0.00178 0.00000 0.06988 0.06984 -1.56285 D15 2.65401 0.00175 0.00000 0.06932 0.06924 2.72325 D16 2.56728 0.00097 0.00000 0.03197 0.03200 2.59928 D17 0.41279 0.00119 0.00000 0.06946 0.06951 0.48231 D18 -1.58368 0.00116 0.00000 0.06890 0.06891 -1.51477 D19 -1.02302 -0.00047 0.00000 0.00323 0.00321 -1.01981 D20 1.06376 -0.00058 0.00000 0.00346 0.00344 1.06720 D21 -3.10889 -0.00056 0.00000 0.00263 0.00261 -3.10627 D22 3.04392 0.00046 0.00000 -0.00886 -0.00892 3.03501 D23 -1.15248 0.00034 0.00000 -0.00863 -0.00869 -1.16117 D24 0.95806 0.00036 0.00000 -0.00946 -0.00951 0.94854 D25 1.00133 0.00014 0.00000 -0.00587 -0.00580 0.99554 D26 3.08811 0.00002 0.00000 -0.00564 -0.00557 3.08255 D27 -1.08453 0.00004 0.00000 -0.00647 -0.00640 -1.09093 D28 3.09088 -0.00070 0.00000 0.01133 0.01132 3.10220 D29 -1.10680 -0.00050 0.00000 0.01153 0.01151 -1.09528 D30 1.00633 -0.00054 0.00000 0.01082 0.01080 1.01714 D31 -1.04407 0.00007 0.00000 -0.01223 -0.01208 -1.05615 D32 1.04144 0.00027 0.00000 -0.01203 -0.01189 1.02955 D33 -3.12861 0.00024 0.00000 -0.01274 -0.01260 -3.14121 D34 0.94917 0.00028 0.00000 -0.00923 -0.00935 0.93982 D35 3.03468 0.00048 0.00000 -0.00903 -0.00916 3.02552 D36 -1.13538 0.00045 0.00000 -0.00974 -0.00987 -1.14524 Item Value Threshold Converged? Maximum Force 0.002914 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.081597 0.001800 NO RMS Displacement 0.023803 0.001200 NO Predicted change in Energy=-3.241547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295166 -1.521737 0.300781 2 6 0 0.136466 -0.098926 0.680696 3 6 0 1.683541 0.030384 0.740902 4 6 0 2.329312 -0.119904 2.122191 5 1 0 3.416918 -0.051467 2.041607 6 1 0 2.001862 0.662022 2.809544 7 1 0 2.098767 -1.084532 2.583382 8 1 0 -1.382845 -1.598193 0.218396 9 1 0 0.135344 -1.817894 -0.658803 10 1 0 0.028608 -2.252041 1.050006 11 1 0 1.962611 1.015942 0.352368 12 1 0 2.124168 -0.695427 0.050793 13 6 0 -0.584157 0.393410 1.939513 14 1 0 -1.666667 0.375410 1.789343 15 1 0 -0.362490 -0.234358 2.806343 16 1 0 -0.303968 1.419848 2.190717 17 1 0 -0.190872 0.547844 -0.142225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534611 0.000000 3 C 2.553051 1.553637 0.000000 4 C 3.488632 2.624294 1.532176 0.000000 5 H 4.355656 3.551858 2.168670 1.092733 0.000000 6 H 4.042157 2.930996 2.186224 1.091369 1.761016 7 H 3.336515 2.905557 2.193213 1.093780 1.760190 8 H 1.093471 2.183994 3.511125 4.426046 5.362293 9 H 1.092634 2.179245 2.787870 3.928179 4.602305 10 H 1.095223 2.187219 2.836161 3.314939 4.160101 11 H 3.397062 2.164610 1.095520 2.134688 2.471417 12 H 2.568747 2.168767 1.094168 2.159629 2.459518 13 C 2.537074 1.531768 2.590542 2.963977 4.027026 14 H 2.774166 2.169189 3.527345 4.040293 5.107710 15 H 2.817751 2.187619 2.919312 2.779741 3.860337 16 H 3.496406 2.186508 2.825379 3.051179 4.003997 17 H 2.119031 1.096659 2.135674 3.453229 4.259629 6 7 8 9 10 6 H 0.000000 7 H 1.763800 0.000000 8 H 4.824818 4.240122 0.000000 9 H 4.654386 3.860650 1.767101 0.000000 10 H 3.934650 2.828405 1.763886 1.766326 0.000000 11 H 2.482844 3.067239 4.247791 3.520227 3.860930 12 H 3.077066 2.562431 3.625220 2.391418 2.795146 13 C 2.741642 3.130010 2.750751 3.486946 2.857466 14 H 3.818516 4.115875 2.538412 3.748499 3.213110 15 H 2.528571 2.613484 3.098167 3.842222 2.703465 16 H 2.504815 3.492741 3.763322 4.335404 3.859351 17 H 3.678867 3.916124 2.481194 2.443355 3.051056 11 12 13 14 15 11 H 0.000000 12 H 1.745232 0.000000 13 C 3.064735 3.476759 0.000000 14 H 3.955608 4.305773 1.093025 0.000000 15 H 3.604351 3.740202 1.092988 1.762664 0.000000 16 H 2.946192 3.866459 1.093244 1.763207 1.766017 17 H 2.258589 2.634842 2.124183 2.436936 3.055380 16 17 16 H 0.000000 17 H 2.493150 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3071473 3.6222051 2.8530514 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9845365958 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.54D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000310 -0.005835 0.001429 Rot= 0.999999 0.000845 0.000081 0.000795 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.828563313 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096842 -0.000937326 0.003619015 2 6 0.000198195 -0.000596847 -0.005188531 3 6 -0.000491178 0.005346565 0.002122585 4 6 0.000354078 -0.003860587 -0.000565413 5 1 0.000026049 -0.000009971 0.000004387 6 1 0.000035806 0.000004829 -0.000032757 7 1 -0.000036068 -0.000013980 -0.000005500 8 1 0.000014722 0.000025038 -0.000005334 9 1 0.000001671 -0.000029713 -0.000009441 10 1 0.000017120 0.000020741 -0.000012651 11 1 0.000010152 -0.000006543 0.000056247 12 1 -0.000018982 0.000046803 0.000021781 13 6 -0.000018186 0.000056603 -0.000016161 14 1 0.000018098 -0.000006922 -0.000008580 15 1 -0.000046810 0.000008569 0.000010935 16 1 0.000083426 0.000011201 0.000011478 17 1 -0.000051251 -0.000058462 -0.000002061 ------------------------------------------------------------------- Cartesian Forces: Max 0.005346565 RMS 0.001328546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003341142 RMS 0.000643332 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 67 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.22D-04 DEPred=-3.24D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.0735D+00 5.1459D-01 Trust test= 9.92D-01 RLast= 1.72D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00341 0.00378 0.01367 0.03787 Eigenvalues --- 0.04059 0.04397 0.04462 0.04601 0.04698 Eigenvalues --- 0.04950 0.05107 0.05370 0.05400 0.08097 Eigenvalues --- 0.11042 0.12056 0.12357 0.12388 0.13071 Eigenvalues --- 0.13703 0.14980 0.15279 0.15794 0.16509 Eigenvalues --- 0.18604 0.19175 0.24039 0.27142 0.28234 Eigenvalues --- 0.29200 0.31555 0.32953 0.33331 0.33771 Eigenvalues --- 0.33882 0.34143 0.34331 0.34558 0.34714 Eigenvalues --- 0.34815 0.34902 0.35085 0.355931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02854540D-06 EMin= 3.03899798D-03 Quartic linear search produced a step of 0.02167. Iteration 1 RMS(Cart)= 0.00230484 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90000 -0.00002 0.00000 -0.00015 -0.00014 2.89985 R2 2.06636 -0.00002 -0.00000 -0.00004 -0.00004 2.06632 R3 2.06478 0.00002 -0.00000 0.00004 0.00004 2.06481 R4 2.06967 -0.00002 -0.00000 -0.00001 -0.00001 2.06966 R5 2.93595 0.00007 -0.00010 0.00018 0.00008 2.93603 R6 2.89462 0.00000 -0.00001 -0.00001 -0.00002 2.89460 R7 2.07238 -0.00002 0.00001 -0.00000 0.00001 2.07239 R8 2.89539 0.00000 -0.00001 0.00011 0.00010 2.89550 R9 2.07023 -0.00002 0.00001 -0.00004 -0.00003 2.07021 R10 2.06768 -0.00005 0.00001 -0.00015 -0.00015 2.06753 R11 2.06497 0.00002 -0.00000 0.00005 0.00005 2.06502 R12 2.06239 -0.00003 -0.00000 -0.00010 -0.00010 2.06229 R13 2.06695 0.00002 0.00000 0.00002 0.00002 2.06696 R14 2.06552 -0.00002 0.00000 -0.00006 -0.00006 2.06546 R15 2.06545 -0.00001 -0.00000 0.00004 0.00004 2.06548 R16 2.06593 0.00003 0.00001 0.00002 0.00003 2.06596 A1 1.94255 -0.00003 -0.00001 -0.00018 -0.00018 1.94237 A2 1.93681 0.00004 -0.00000 0.00012 0.00012 1.93693 A3 1.94521 -0.00002 0.00002 -0.00000 0.00002 1.94523 A4 1.88263 -0.00000 -0.00000 0.00001 0.00001 1.88264 A5 1.87441 0.00003 -0.00002 0.00018 0.00016 1.87458 A6 1.87923 -0.00001 0.00001 -0.00013 -0.00013 1.87910 A7 1.94640 0.00049 -0.00017 0.00073 0.00055 1.94695 A8 1.94887 -0.00139 0.00068 0.00032 0.00100 1.94987 A9 1.85154 0.00109 -0.00049 -0.00039 -0.00088 1.85066 A10 1.99310 -0.00001 -0.00010 -0.00021 -0.00031 1.99279 A11 1.85169 0.00005 -0.00004 -0.00002 -0.00007 1.85163 A12 1.86157 -0.00006 0.00006 -0.00054 -0.00048 1.86109 A13 2.03361 0.00003 -0.00006 0.00010 0.00003 2.03364 A14 1.89104 -0.00000 0.00000 0.00007 0.00007 1.89111 A15 1.89795 0.00003 -0.00003 0.00003 -0.00000 1.89795 A16 1.87613 0.00132 -0.00058 -0.00002 -0.00061 1.87552 A17 1.91114 -0.00134 0.00065 -0.00026 0.00040 1.91153 A18 1.84470 -0.00001 0.00002 0.00008 0.00011 1.84481 A19 1.92503 0.00002 0.00002 0.00008 0.00010 1.92513 A20 1.95094 -0.00000 -0.00002 -0.00010 -0.00011 1.95082 A21 1.95821 -0.00004 -0.00000 -0.00013 -0.00013 1.95808 A22 1.87570 -0.00001 0.00000 -0.00006 -0.00006 1.87564 A23 1.87142 0.00001 -0.00000 0.00006 0.00006 1.87148 A24 1.87870 0.00002 -0.00000 0.00016 0.00016 1.87886 A25 1.92594 -0.00002 0.00002 -0.00005 -0.00002 1.92592 A26 1.95168 0.00006 -0.00002 0.00040 0.00038 1.95206 A27 1.94984 -0.00006 -0.00001 -0.00047 -0.00048 1.94937 A28 1.87587 -0.00002 0.00000 -0.00020 -0.00020 1.87567 A29 1.87639 0.00005 0.00000 0.00044 0.00045 1.87683 A30 1.88079 -0.00001 0.00000 -0.00012 -0.00011 1.88067 D1 -3.09996 -0.00056 0.00019 -0.00011 0.00008 -3.09988 D2 0.93000 0.00020 -0.00008 -0.00070 -0.00079 0.92922 D3 -1.09147 0.00036 -0.00023 0.00000 -0.00022 -1.09170 D4 -1.00314 -0.00056 0.00019 -0.00014 0.00005 -1.00309 D5 3.02682 0.00021 -0.00009 -0.00073 -0.00082 3.02600 D6 1.00535 0.00036 -0.00024 -0.00002 -0.00025 1.00509 D7 1.09116 -0.00056 0.00021 -0.00022 -0.00002 1.09114 D8 -1.16207 0.00020 -0.00007 -0.00081 -0.00089 -1.16296 D9 3.09964 0.00036 -0.00022 -0.00011 -0.00032 3.09932 D10 -1.67551 0.00334 0.00000 0.00000 -0.00000 -1.67551 D11 2.49070 0.00159 0.00081 -0.00010 0.00072 2.49142 D12 0.49362 0.00158 0.00080 -0.00024 0.00055 0.49417 D13 0.55412 0.00183 0.00070 0.00091 0.00161 0.55573 D14 -1.56285 0.00008 0.00151 0.00081 0.00232 -1.56053 D15 2.72325 0.00007 0.00150 0.00066 0.00216 2.72541 D16 2.59928 0.00178 0.00069 0.00011 0.00081 2.60009 D17 0.48231 0.00003 0.00151 0.00002 0.00152 0.48383 D18 -1.51477 0.00002 0.00149 -0.00013 0.00136 -1.51341 D19 -1.01981 -0.00038 0.00007 -0.00449 -0.00442 -1.02422 D20 1.06720 -0.00038 0.00007 -0.00451 -0.00444 1.06277 D21 -3.10627 -0.00039 0.00006 -0.00471 -0.00465 -3.11093 D22 3.03501 0.00017 -0.00019 -0.00560 -0.00580 3.02921 D23 -1.16117 0.00017 -0.00019 -0.00562 -0.00581 -1.16698 D24 0.94854 0.00016 -0.00021 -0.00582 -0.00603 0.94251 D25 0.99554 0.00016 -0.00013 -0.00510 -0.00523 0.99031 D26 3.08255 0.00016 -0.00012 -0.00513 -0.00525 3.07730 D27 -1.09093 0.00015 -0.00014 -0.00533 -0.00546 -1.09639 D28 3.10220 -0.00072 0.00025 -0.00466 -0.00441 3.09779 D29 -1.09528 -0.00072 0.00025 -0.00474 -0.00449 -1.09978 D30 1.01714 -0.00072 0.00023 -0.00470 -0.00446 1.01267 D31 -1.05615 0.00033 -0.00026 -0.00451 -0.00477 -1.06092 D32 1.02955 0.00033 -0.00026 -0.00460 -0.00485 1.02470 D33 -3.14121 0.00033 -0.00027 -0.00456 -0.00483 3.13715 D34 0.93982 0.00035 -0.00020 -0.00456 -0.00476 0.93506 D35 3.02552 0.00034 -0.00020 -0.00464 -0.00484 3.02068 D36 -1.14524 0.00034 -0.00021 -0.00460 -0.00482 -1.15006 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008068 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-1.136562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294804 -1.522677 0.300662 2 6 0 0.136222 -0.099908 0.681114 3 6 0 1.683218 0.030991 0.741027 4 6 0 2.329533 -0.119303 2.122121 5 1 0 3.417315 -0.054172 2.040794 6 1 0 2.004860 0.664578 2.808484 7 1 0 2.096364 -1.082642 2.584706 8 1 0 -1.382467 -1.599435 0.218611 9 1 0 0.135489 -1.818270 -0.659215 10 1 0 0.029627 -2.253207 1.049374 11 1 0 1.961188 1.017288 0.353621 12 1 0 2.124391 -0.693578 0.050085 13 6 0 -0.584337 0.393221 1.939644 14 1 0 -1.666651 0.379680 1.787826 15 1 0 -0.366660 -0.236577 2.806036 16 1 0 -0.300018 1.418098 2.192634 17 1 0 -0.191839 0.546297 -0.141967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534536 0.000000 3 C 2.553503 1.553681 0.000000 4 C 3.489171 2.624403 1.532230 0.000000 5 H 4.354813 3.551957 2.168810 1.092761 0.000000 6 H 4.044961 2.932908 2.186152 1.091318 1.760959 7 H 3.335892 2.903720 2.193175 1.093789 1.760256 8 H 1.093451 2.183782 3.511358 4.426407 5.361539 9 H 1.092653 2.179278 2.788532 3.928886 4.601355 10 H 1.095217 2.187161 2.836724 3.315705 4.158737 11 H 3.397606 2.164689 1.095506 2.134270 2.472830 12 H 2.569572 2.168746 1.094091 2.159909 2.458336 13 C 2.537865 1.531756 2.590309 2.964223 4.027855 14 H 2.777154 2.169139 3.526896 4.041067 5.108712 15 H 2.817111 2.187890 2.921961 2.784053 3.864885 16 H 3.496819 2.186170 2.822137 3.046820 4.001150 17 H 2.118296 1.096662 2.135664 3.453467 4.260399 6 7 8 9 10 6 H 0.000000 7 H 1.763867 0.000000 8 H 4.827751 4.238838 0.000000 9 H 4.656610 3.861243 1.767105 0.000000 10 H 3.938208 2.828227 1.763972 1.766254 0.000000 11 H 2.480456 3.066874 4.247999 3.521279 3.861494 12 H 3.076953 2.564461 3.625884 2.392440 2.796258 13 C 2.744533 3.127369 2.751298 3.487536 2.858865 14 H 3.821375 4.115056 2.541671 3.750560 3.217882 15 H 2.536966 2.613676 3.095805 3.842118 2.703646 16 H 2.501905 3.485695 3.764833 4.335526 3.859299 17 H 3.680304 3.914596 2.480278 2.442512 3.050502 11 12 13 14 15 11 H 0.000000 12 H 1.745231 0.000000 13 C 3.063434 3.476891 0.000000 14 H 3.952810 4.306231 1.092994 0.000000 15 H 3.606299 3.742920 1.093007 1.762527 0.000000 16 H 2.942052 3.863606 1.093258 1.763482 1.765970 17 H 2.258974 2.634216 2.123815 2.434529 3.055188 16 17 16 H 0.000000 17 H 2.494414 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3064061 3.6217214 2.8524011 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9764430736 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.54D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000233 -0.000567 0.000132 Rot= 1.000000 0.000024 -0.000020 -0.000103 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.828564547 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061399 -0.000976409 0.003717357 2 6 0.000244656 -0.000442793 -0.005298955 3 6 -0.000526735 0.005360998 0.002164067 4 6 0.000345526 -0.003948345 -0.000602024 5 1 0.000005865 0.000001210 0.000002294 6 1 -0.000001989 0.000006046 0.000000824 7 1 -0.000010329 -0.000008882 0.000004409 8 1 0.000002380 0.000009682 0.000000287 9 1 0.000000077 -0.000002069 -0.000001318 10 1 -0.000001872 0.000002903 -0.000005527 11 1 -0.000011105 -0.000008542 -0.000005220 12 1 0.000005390 -0.000000420 0.000016537 13 6 -0.000005826 -0.000011732 -0.000000313 14 1 -0.000001487 0.000005554 0.000002995 15 1 0.000003208 0.000004652 0.000006061 16 1 0.000015158 0.000008188 0.000000263 17 1 -0.000001518 -0.000000042 -0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.005360998 RMS 0.001349542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003413376 RMS 0.000656619 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 67 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-1.14D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 1.0735D+00 6.5193D-02 Trust test= 1.09D+00 RLast= 2.17D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00303 0.00325 0.00376 0.01375 0.03670 Eigenvalues --- 0.04057 0.04397 0.04462 0.04606 0.04700 Eigenvalues --- 0.04968 0.05103 0.05363 0.05402 0.08094 Eigenvalues --- 0.11153 0.12055 0.12355 0.12378 0.13013 Eigenvalues --- 0.13708 0.14796 0.15285 0.15838 0.16487 Eigenvalues --- 0.18610 0.19132 0.23924 0.27264 0.28244 Eigenvalues --- 0.29192 0.31748 0.32950 0.33329 0.33777 Eigenvalues --- 0.33889 0.34134 0.34320 0.34572 0.34721 Eigenvalues --- 0.34815 0.34904 0.35089 0.355111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.06317165D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09654 -0.09654 Iteration 1 RMS(Cart)= 0.00029499 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89985 -0.00001 -0.00001 -0.00003 -0.00005 2.89981 R2 2.06632 -0.00000 -0.00000 -0.00001 -0.00001 2.06631 R3 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R4 2.06966 -0.00001 -0.00000 -0.00002 -0.00002 2.06964 R5 2.93603 -0.00001 0.00001 -0.00003 -0.00002 2.93601 R6 2.89460 0.00000 -0.00000 0.00003 0.00003 2.89463 R7 2.07239 0.00000 0.00000 0.00001 0.00001 2.07240 R8 2.89550 -0.00000 0.00001 0.00001 0.00002 2.89552 R9 2.07021 -0.00001 -0.00000 -0.00004 -0.00004 2.07016 R10 2.06753 -0.00001 -0.00001 -0.00001 -0.00002 2.06751 R11 2.06502 0.00001 0.00001 0.00001 0.00001 2.06503 R12 2.06229 0.00001 -0.00001 0.00003 0.00002 2.06231 R13 2.06696 0.00001 0.00000 0.00002 0.00003 2.06699 R14 2.06546 0.00000 -0.00001 0.00000 -0.00000 2.06546 R15 2.06548 0.00000 0.00000 0.00001 0.00001 2.06549 R16 2.06596 0.00001 0.00000 0.00002 0.00003 2.06599 A1 1.94237 -0.00001 -0.00002 -0.00008 -0.00010 1.94227 A2 1.93693 0.00000 0.00001 -0.00002 -0.00000 1.93693 A3 1.94523 0.00001 0.00000 0.00006 0.00006 1.94529 A4 1.88264 0.00000 0.00000 -0.00001 -0.00001 1.88263 A5 1.87458 0.00001 0.00002 0.00004 0.00005 1.87463 A6 1.87910 -0.00000 -0.00001 0.00001 -0.00000 1.87910 A7 1.94695 0.00047 0.00005 0.00008 0.00013 1.94709 A8 1.94987 -0.00148 0.00010 0.00005 0.00014 1.95001 A9 1.85066 0.00115 -0.00009 0.00001 -0.00008 1.85059 A10 1.99279 0.00006 -0.00003 -0.00008 -0.00011 1.99268 A11 1.85163 0.00003 -0.00001 -0.00003 -0.00004 1.85159 A12 1.86109 -0.00005 -0.00005 -0.00003 -0.00008 1.86102 A13 2.03364 -0.00005 0.00000 -0.00026 -0.00026 2.03338 A14 1.89111 -0.00002 0.00001 0.00001 0.00002 1.89112 A15 1.89795 0.00008 -0.00000 0.00011 0.00011 1.89806 A16 1.87552 0.00140 -0.00006 0.00022 0.00016 1.87569 A17 1.91153 -0.00136 0.00004 -0.00012 -0.00009 1.91145 A18 1.84481 -0.00002 0.00001 0.00008 0.00009 1.84490 A19 1.92513 0.00001 0.00001 0.00011 0.00012 1.92525 A20 1.95082 -0.00000 -0.00001 -0.00002 -0.00003 1.95079 A21 1.95808 -0.00001 -0.00001 -0.00007 -0.00008 1.95800 A22 1.87564 -0.00000 -0.00001 -0.00001 -0.00002 1.87562 A23 1.87148 0.00000 0.00001 0.00004 0.00004 1.87152 A24 1.87886 0.00000 0.00002 -0.00004 -0.00003 1.87883 A25 1.92592 0.00001 -0.00000 0.00008 0.00008 1.92600 A26 1.95206 0.00001 0.00004 0.00004 0.00008 1.95213 A27 1.94937 -0.00002 -0.00005 -0.00011 -0.00015 1.94922 A28 1.87567 -0.00000 -0.00002 0.00005 0.00003 1.87570 A29 1.87683 0.00000 0.00004 -0.00000 0.00004 1.87687 A30 1.88067 -0.00000 -0.00001 -0.00006 -0.00007 1.88060 D1 -3.09988 -0.00056 0.00001 0.00026 0.00026 -3.09961 D2 0.92922 0.00021 -0.00008 0.00026 0.00018 0.92940 D3 -1.09170 0.00036 -0.00002 0.00026 0.00024 -1.09145 D4 -1.00309 -0.00056 0.00000 0.00018 0.00018 -1.00291 D5 3.02600 0.00020 -0.00008 0.00018 0.00010 3.02610 D6 1.00509 0.00036 -0.00002 0.00019 0.00016 1.00525 D7 1.09114 -0.00056 -0.00000 0.00022 0.00022 1.09136 D8 -1.16296 0.00021 -0.00009 0.00023 0.00014 -1.16282 D9 3.09932 0.00036 -0.00003 0.00023 0.00020 3.09952 D10 -1.67551 0.00341 -0.00000 0.00000 0.00000 -1.67551 D11 2.49142 0.00162 0.00007 -0.00012 -0.00005 2.49137 D12 0.49417 0.00162 0.00005 -0.00027 -0.00022 0.49396 D13 0.55573 0.00182 0.00016 0.00007 0.00022 0.55595 D14 -1.56053 0.00003 0.00022 -0.00005 0.00017 -1.56036 D15 2.72541 0.00002 0.00021 -0.00020 0.00001 2.72542 D16 2.60009 0.00180 0.00008 -0.00003 0.00004 2.60013 D17 0.48383 0.00001 0.00015 -0.00015 -0.00001 0.48383 D18 -1.51341 0.00001 0.00013 -0.00030 -0.00017 -1.51358 D19 -1.02422 -0.00040 -0.00043 0.00001 -0.00042 -1.02464 D20 1.06277 -0.00039 -0.00043 0.00015 -0.00027 1.06249 D21 -3.11093 -0.00040 -0.00045 0.00003 -0.00042 -3.11134 D22 3.02921 0.00021 -0.00056 -0.00008 -0.00063 3.02858 D23 -1.16698 0.00021 -0.00056 0.00007 -0.00049 -1.16747 D24 0.94251 0.00021 -0.00058 -0.00006 -0.00064 0.94187 D25 0.99031 0.00018 -0.00050 0.00003 -0.00047 0.98983 D26 3.07730 0.00019 -0.00051 0.00017 -0.00033 3.07697 D27 -1.09639 0.00018 -0.00053 0.00005 -0.00048 -1.09687 D28 3.09779 -0.00070 -0.00043 -0.00014 -0.00056 3.09722 D29 -1.09978 -0.00070 -0.00043 -0.00009 -0.00053 -1.10030 D30 1.01267 -0.00070 -0.00043 -0.00021 -0.00064 1.01203 D31 -1.06092 0.00033 -0.00046 -0.00013 -0.00059 -1.06151 D32 1.02470 0.00033 -0.00047 -0.00008 -0.00055 1.02415 D33 3.13715 0.00033 -0.00047 -0.00020 -0.00067 3.13648 D34 0.93506 0.00037 -0.00046 0.00002 -0.00044 0.93461 D35 3.02068 0.00037 -0.00047 0.00006 -0.00041 3.02027 D36 -1.15006 0.00036 -0.00047 -0.00006 -0.00052 -1.15058 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-3.945877D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5537 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5318 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0913 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.093 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.2898 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.978 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4534 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8672 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4055 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6647 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5523 -DE/DX = 0.0005 ! ! A8 A(1,2,13) 111.7193 -DE/DX = -0.0015 ! ! A9 A(1,2,17) 106.0352 -DE/DX = 0.0011 ! ! A10 A(3,2,13) 114.1786 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.0905 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.6327 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 116.5189 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3524 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7445 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 107.4595 -DE/DX = 0.0014 ! ! A17 A(4,3,12) 109.5228 -DE/DX = -0.0014 ! ! A18 A(11,3,12) 105.6997 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3017 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.774 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1896 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4663 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2279 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6508 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.3469 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.8445 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.6906 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4679 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5346 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7547 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.6098 -DE/DX = -0.0006 ! ! D2 D(8,1,2,13) 53.2401 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -62.5496 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -57.4727 -DE/DX = -0.0006 ! ! D5 D(9,1,2,13) 173.3772 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 57.5875 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 62.5177 -DE/DX = -0.0006 ! ! D8 D(10,1,2,13) -66.6324 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 177.5779 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -95.9998 -DE/DX = 0.0034 ! ! D11 D(1,2,3,11) 142.7477 -DE/DX = 0.0016 ! ! D12 D(1,2,3,12) 28.3141 -DE/DX = 0.0016 ! ! D13 D(13,2,3,4) 31.8408 -DE/DX = 0.0018 ! ! D14 D(13,2,3,11) -89.4117 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 156.1548 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 148.974 -DE/DX = 0.0018 ! ! D17 D(17,2,3,11) 27.7215 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -86.712 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.6837 -DE/DX = -0.0004 ! ! D20 D(1,2,13,15) 60.8921 -DE/DX = -0.0004 ! ! D21 D(1,2,13,16) -178.2429 -DE/DX = -0.0004 ! ! D22 D(3,2,13,14) 173.5611 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -66.8631 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 54.0019 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 56.7406 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 176.3164 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -62.8186 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) 177.4901 -DE/DX = -0.0007 ! ! D29 D(2,3,4,6) -63.0125 -DE/DX = -0.0007 ! ! D30 D(2,3,4,7) 58.0218 -DE/DX = -0.0007 ! ! D31 D(11,3,4,5) -60.7864 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 58.711 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) 179.7453 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 53.5747 -DE/DX = 0.0004 ! ! D35 D(12,3,4,6) 173.0721 -DE/DX = 0.0004 ! ! D36 D(12,3,4,7) -65.8935 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00928796 RMS(Int)= 0.00631163 Iteration 2 RMS(Cart)= 0.00005246 RMS(Int)= 0.00631154 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00631154 Iteration 1 RMS(Cart)= 0.00622634 RMS(Int)= 0.00422979 Iteration 2 RMS(Cart)= 0.00417338 RMS(Int)= 0.00467380 Iteration 3 RMS(Cart)= 0.00279677 RMS(Int)= 0.00537777 Iteration 4 RMS(Cart)= 0.00187402 RMS(Int)= 0.00597073 Iteration 5 RMS(Cart)= 0.00125563 RMS(Int)= 0.00640708 Iteration 6 RMS(Cart)= 0.00084126 RMS(Int)= 0.00671341 Iteration 7 RMS(Cart)= 0.00056362 RMS(Int)= 0.00692405 Iteration 8 RMS(Cart)= 0.00037760 RMS(Int)= 0.00706737 Iteration 9 RMS(Cart)= 0.00025297 RMS(Int)= 0.00716431 Iteration 10 RMS(Cart)= 0.00016948 RMS(Int)= 0.00722965 Iteration 11 RMS(Cart)= 0.00011354 RMS(Int)= 0.00727360 Iteration 12 RMS(Cart)= 0.00007606 RMS(Int)= 0.00730312 Iteration 13 RMS(Cart)= 0.00005096 RMS(Int)= 0.00732293 Iteration 14 RMS(Cart)= 0.00003414 RMS(Int)= 0.00733622 Iteration 15 RMS(Cart)= 0.00002287 RMS(Int)= 0.00734512 Iteration 16 RMS(Cart)= 0.00001532 RMS(Int)= 0.00735109 Iteration 17 RMS(Cart)= 0.00001026 RMS(Int)= 0.00735510 Iteration 18 RMS(Cart)= 0.00000688 RMS(Int)= 0.00735778 Iteration 19 RMS(Cart)= 0.00000461 RMS(Int)= 0.00735957 Iteration 20 RMS(Cart)= 0.00000309 RMS(Int)= 0.00736078 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00736158 Iteration 22 RMS(Cart)= 0.00000139 RMS(Int)= 0.00736212 Iteration 23 RMS(Cart)= 0.00000093 RMS(Int)= 0.00736249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289046 -1.519581 0.326697 2 6 0 0.140987 -0.086680 0.668365 3 6 0 1.686332 0.058224 0.737866 4 6 0 2.330483 -0.140554 2.113925 5 1 0 3.418555 -0.075663 2.036277 6 1 0 2.006972 0.620528 2.826102 7 1 0 2.094039 -1.118435 2.543302 8 1 0 -1.376886 -1.600104 0.250890 9 1 0 0.138021 -1.839318 -0.626896 10 1 0 0.039497 -2.229935 1.092853 11 1 0 1.956625 1.048668 0.355697 12 1 0 2.139324 -0.659323 0.047251 13 6 0 -0.593509 0.395153 1.923238 14 1 0 -1.674638 0.367933 1.764895 15 1 0 -0.372925 -0.233022 2.790079 16 1 0 -0.323861 1.423237 2.179364 17 1 0 -0.188539 0.559255 -0.154351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534558 0.000000 3 C 2.561375 1.553679 0.000000 4 C 3.458009 2.624203 1.532312 0.000000 5 H 4.330574 3.551586 2.168962 1.092768 0.000000 6 H 4.012329 2.939026 2.186258 1.091376 1.760987 7 H 3.279230 2.897295 2.193251 1.093856 1.760339 8 H 1.093447 2.183730 3.517172 4.398383 5.339269 9 H 1.092684 2.179323 2.803659 3.899331 4.578742 10 H 1.095234 2.187243 2.841434 3.264463 4.116913 11 H 3.411712 2.164097 1.095487 2.155315 2.495137 12 H 2.591353 2.169574 1.094087 2.139347 2.435841 13 C 2.511542 1.531781 2.591582 2.978770 4.041176 14 H 2.747905 2.169227 3.528006 4.052329 5.119672 15 H 2.780381 2.187966 2.921804 2.788216 3.868889 16 H 3.477609 2.186104 2.825252 3.081439 4.033963 17 H 2.136133 1.096668 2.135936 3.461254 4.267681 6 7 8 9 10 6 H 0.000000 7 H 1.763958 0.000000 8 H 4.797230 4.187419 0.000000 9 H 4.633251 3.794184 1.767109 0.000000 10 H 3.873015 2.749614 1.764009 1.766302 0.000000 11 H 2.507737 3.082342 4.259023 3.551516 3.868852 12 H 3.062279 2.538327 3.645582 2.419106 2.823008 13 C 2.761966 3.146163 2.718727 3.468598 2.825123 14 H 3.839820 4.125304 2.500807 3.725366 3.184150 15 H 2.528587 2.632634 3.053577 3.810114 2.652985 16 H 2.548606 3.526867 3.737441 4.328128 3.828603 17 H 3.702313 3.911794 2.497843 2.466392 3.063836 11 12 13 14 15 11 H 0.000000 12 H 1.745208 0.000000 13 C 3.063894 3.478451 0.000000 14 H 3.954151 4.307187 1.093002 0.000000 15 H 3.604962 3.743826 1.093012 1.762557 0.000000 16 H 2.943923 3.866555 1.093283 1.763533 1.765948 17 H 2.258628 2.635246 2.123041 2.434872 3.054729 16 17 16 H 0.000000 17 H 2.492189 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3114540 3.6135790 2.8798424 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0993795764 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.66D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.001822 0.004411 -0.003832 Rot= 1.000000 0.000384 0.000071 0.000275 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.828969563 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001546868 -0.000499740 0.000063118 2 6 -0.001074414 -0.001605109 -0.001286294 3 6 -0.000713571 0.000684279 0.001390835 4 6 -0.000151869 -0.000655129 -0.000120081 5 1 -0.000025584 0.000020447 0.000006757 6 1 0.000134022 -0.000011494 0.000431239 7 1 -0.000219008 0.000114701 -0.000457330 8 1 0.000165365 0.000134114 -0.000011271 9 1 -0.000078547 -0.000538230 -0.000175678 10 1 0.000061929 0.000449771 -0.000017764 11 1 0.000764781 0.000075062 0.002014947 12 1 -0.001080580 0.000489207 -0.002033739 13 6 0.000933290 0.002757934 0.000706634 14 1 0.000109182 0.000037930 -0.000058950 15 1 0.000081889 -0.000023674 -0.000126736 16 1 -0.000108968 0.000241830 0.000417409 17 1 -0.000344785 -0.001671897 -0.000743095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002757934 RMS 0.000832968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703002 RMS 0.000733949 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 68 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00325 0.00376 0.01370 0.03678 Eigenvalues --- 0.04051 0.04385 0.04450 0.04606 0.04699 Eigenvalues --- 0.04971 0.05100 0.05361 0.05406 0.08098 Eigenvalues --- 0.11172 0.12054 0.12353 0.12381 0.13007 Eigenvalues --- 0.13703 0.14796 0.15281 0.15840 0.16491 Eigenvalues --- 0.18613 0.19129 0.23918 0.27266 0.28236 Eigenvalues --- 0.29198 0.31750 0.32953 0.33329 0.33769 Eigenvalues --- 0.33889 0.34131 0.34321 0.34574 0.34715 Eigenvalues --- 0.34816 0.34912 0.35090 0.355051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.06243483D-04 EMin= 3.03138784D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02313393 RMS(Int)= 0.00032941 Iteration 2 RMS(Cart)= 0.00035728 RMS(Int)= 0.00007609 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007609 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000221 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89990 -0.00002 0.00000 -0.00043 -0.00043 2.89946 R2 2.06632 -0.00017 0.00000 -0.00013 -0.00013 2.06619 R3 2.06487 0.00028 0.00000 0.00003 0.00003 2.06491 R4 2.06969 -0.00029 0.00000 -0.00042 -0.00042 2.06927 R5 2.93603 -0.00116 0.00000 -0.00445 -0.00445 2.93158 R6 2.89465 0.00123 0.00000 0.00002 0.00002 2.89467 R7 2.07240 -0.00032 0.00000 0.00039 0.00039 2.07279 R8 2.89565 -0.00017 0.00000 -0.00018 -0.00018 2.89547 R9 2.07017 -0.00045 0.00000 0.00003 0.00003 2.07020 R10 2.06752 0.00052 0.00000 0.00021 0.00021 2.06774 R11 2.06503 -0.00002 0.00000 -0.00001 -0.00001 2.06503 R12 2.06240 0.00023 0.00000 0.00011 0.00011 2.06251 R13 2.06709 -0.00024 0.00000 0.00013 0.00013 2.06722 R14 2.06547 -0.00010 0.00000 -0.00003 -0.00003 2.06545 R15 2.06549 -0.00007 0.00000 0.00003 0.00003 2.06552 R16 2.06600 0.00030 0.00000 0.00046 0.00046 2.06647 A1 1.94228 -0.00020 0.00000 -0.00113 -0.00113 1.94114 A2 1.93693 0.00086 0.00000 0.00012 0.00012 1.93706 A3 1.94530 -0.00063 0.00000 0.00132 0.00132 1.94661 A4 1.88261 -0.00022 0.00000 -0.00018 -0.00018 1.88243 A5 1.87462 0.00028 0.00000 -0.00033 -0.00033 1.87429 A6 1.87912 -0.00009 0.00000 0.00019 0.00019 1.87931 A7 1.95603 -0.00132 0.00000 -0.00630 -0.00646 1.94957 A8 1.91957 0.00270 0.00000 0.03157 0.03164 1.95121 A9 1.87417 -0.00051 0.00000 -0.02232 -0.02241 1.85176 A10 1.99429 -0.00175 0.00000 -0.00580 -0.00588 1.98841 A11 1.85198 0.00125 0.00000 -0.00167 -0.00182 1.85016 A12 1.86004 -0.00034 0.00000 0.00184 0.00201 1.86205 A13 2.03331 -0.00056 0.00000 -0.00417 -0.00434 2.02897 A14 1.89033 0.00128 0.00000 0.00082 0.00056 1.89089 A15 1.89907 -0.00113 0.00000 -0.00117 -0.00129 1.89778 A16 1.90376 -0.00063 0.00000 -0.02469 -0.02471 1.87905 A17 1.88360 0.00113 0.00000 0.02821 0.02828 1.91188 A18 1.84480 -0.00005 0.00000 0.00161 0.00181 1.84661 A19 1.92523 0.00003 0.00000 0.00166 0.00166 1.92689 A20 1.95081 0.00070 0.00000 -0.00068 -0.00068 1.95013 A21 1.95801 -0.00080 0.00000 -0.00092 -0.00092 1.95709 A22 1.87560 -0.00022 0.00000 -0.00020 -0.00020 1.87540 A23 1.87151 0.00027 0.00000 0.00032 0.00032 1.87183 A24 1.87885 0.00003 0.00000 -0.00014 -0.00014 1.87871 A25 1.92600 -0.00014 0.00000 0.00166 0.00166 1.92766 A26 1.95213 -0.00030 0.00000 -0.00022 -0.00022 1.95190 A27 1.94922 0.00062 0.00000 -0.00172 -0.00172 1.94750 A28 1.87570 0.00014 0.00000 0.00012 0.00012 1.87582 A29 1.87687 -0.00017 0.00000 0.00062 0.00062 1.87749 A30 1.88060 -0.00017 0.00000 -0.00041 -0.00041 1.88020 D1 -3.11114 -0.00066 0.00000 0.01092 0.01089 -3.10025 D2 0.93339 0.00054 0.00000 -0.00177 -0.00188 0.93151 D3 -1.08396 -0.00018 0.00000 -0.00806 -0.00792 -1.09188 D4 -1.01445 -0.00050 0.00000 0.01001 0.00998 -1.00447 D5 3.03008 0.00070 0.00000 -0.00268 -0.00279 3.02729 D6 1.01273 -0.00002 0.00000 -0.00897 -0.00882 1.00391 D7 1.07984 -0.00046 0.00000 0.01122 0.01118 1.09103 D8 -1.15882 0.00074 0.00000 -0.00147 -0.00158 -1.16040 D9 3.10702 0.00002 0.00000 -0.00776 -0.00762 3.09941 D10 -1.60571 0.00041 0.00000 0.00000 0.00001 -1.60570 D11 2.52472 0.00061 0.00000 0.03523 0.03526 2.55999 D12 0.52731 0.00059 0.00000 0.03352 0.03351 0.56082 D13 0.59280 0.00155 0.00000 0.03322 0.03316 0.62596 D14 -1.55996 0.00175 0.00000 0.06846 0.06842 -1.49154 D15 2.72582 0.00173 0.00000 0.06674 0.06666 2.79248 D16 2.63692 0.00097 0.00000 0.03117 0.03120 2.66812 D17 0.48417 0.00117 0.00000 0.06640 0.06646 0.55062 D18 -1.51324 0.00115 0.00000 0.06469 0.06470 -1.44854 D19 -1.03274 -0.00046 0.00000 -0.00027 -0.00029 -1.03302 D20 1.05439 -0.00057 0.00000 0.00086 0.00084 1.05523 D21 -3.11945 -0.00055 0.00000 -0.00103 -0.00105 -3.12049 D22 3.03300 0.00046 0.00000 -0.01361 -0.01366 3.01934 D23 -1.16305 0.00035 0.00000 -0.01249 -0.01254 -1.17559 D24 0.94629 0.00036 0.00000 -0.01437 -0.01442 0.93187 D25 0.99352 0.00013 0.00000 -0.00951 -0.00944 0.98408 D26 3.08065 0.00002 0.00000 -0.00838 -0.00831 3.07234 D27 -1.09319 0.00004 0.00000 -0.01027 -0.01020 -1.10339 D28 3.08294 -0.00071 0.00000 0.00558 0.00555 3.08848 D29 -1.11462 -0.00051 0.00000 0.00598 0.00595 -1.10866 D30 0.99775 -0.00054 0.00000 0.00466 0.00463 1.00238 D31 -1.05445 0.00008 0.00000 -0.01660 -0.01647 -1.07093 D32 1.03118 0.00027 0.00000 -0.01620 -0.01607 1.01511 D33 -3.13964 0.00024 0.00000 -0.01752 -0.01739 3.12616 D34 0.94184 0.00029 0.00000 -0.01250 -0.01260 0.92924 D35 3.02747 0.00048 0.00000 -0.01209 -0.01219 3.01528 D36 -1.14335 0.00045 0.00000 -0.01342 -0.01352 -1.15687 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.079154 0.001800 NO RMS Displacement 0.023148 0.001200 NO Predicted change in Energy=-3.113858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279785 -1.531699 0.326090 2 6 0 0.135427 -0.096988 0.677335 3 6 0 1.678059 0.054971 0.738949 4 6 0 2.325211 -0.152848 2.112156 5 1 0 3.412715 -0.077411 2.036131 6 1 0 1.994597 0.597523 2.832480 7 1 0 2.096837 -1.137422 2.530642 8 1 0 -1.366460 -1.620278 0.243793 9 1 0 0.154844 -1.842643 -0.627014 10 1 0 0.049691 -2.243847 1.089855 11 1 0 1.939079 1.062672 0.397583 12 1 0 2.127969 -0.630851 0.014723 13 6 0 -0.589675 0.415534 1.925506 14 1 0 -1.671828 0.396726 1.773152 15 1 0 -0.371059 -0.197926 2.803335 16 1 0 -0.307190 1.445511 2.160352 17 1 0 -0.197003 0.529356 -0.159514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534330 0.000000 3 C 2.553650 1.551323 0.000000 4 C 3.446341 2.618585 1.532218 0.000000 5 H 4.321313 3.547862 2.170077 1.092765 0.000000 6 H 3.998548 2.929763 2.185733 1.091434 1.760899 7 H 3.265552 2.892124 2.192564 1.093925 1.760596 8 H 1.093381 2.182667 3.510091 4.390053 5.332300 9 H 1.092701 2.179223 2.790516 3.881875 4.563125 10 H 1.095010 2.187813 2.838887 3.255052 4.110816 11 H 3.414561 2.162461 1.095501 2.136901 2.481175 12 H 2.589547 2.166631 1.094200 2.160235 2.458242 13 C 2.538873 1.531791 2.584674 2.975644 4.034148 14 H 2.783989 2.170424 3.522516 4.048861 5.113369 15 H 2.814964 2.187829 2.919680 2.783816 3.862650 16 H 3.497005 2.185075 2.809840 3.080034 4.021494 17 H 2.119106 1.096874 2.132637 3.462291 4.268383 6 7 8 9 10 6 H 0.000000 7 H 1.763971 0.000000 8 H 4.787133 4.178188 0.000000 9 H 4.615972 3.773521 1.766951 0.000000 10 H 3.859116 2.736941 1.763559 1.766256 0.000000 11 H 2.479550 3.068427 4.260101 3.560077 3.870671 12 H 3.076758 2.566599 3.639021 2.402809 2.841989 13 C 2.744846 3.161520 2.752469 3.488414 2.859966 14 H 3.821671 4.138869 2.549607 3.756635 3.225391 15 H 2.495980 2.654718 3.092760 3.840438 2.701636 16 H 2.543435 3.547958 3.767534 4.335302 3.858068 17 H 3.709419 3.908554 2.480164 2.443099 3.051628 11 12 13 14 15 11 H 0.000000 12 H 1.746506 0.000000 13 C 3.024555 3.483045 0.000000 14 H 3.921011 4.311200 1.092988 0.000000 15 H 3.565598 3.769472 1.093027 1.762637 0.000000 16 H 2.880910 3.852921 1.093528 1.764118 1.765897 17 H 2.271043 2.604215 2.124725 2.434728 3.055767 16 17 16 H 0.000000 17 H 2.496650 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2454265 3.6420565 2.8822616 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.1248140468 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.82D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000708 -0.006026 0.001405 Rot= 1.000000 0.000790 0.000007 0.000592 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829278003 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040800 -0.000854650 0.003539559 2 6 0.000201116 -0.000293186 -0.005275194 3 6 -0.000644248 0.004759940 0.002538733 4 6 0.000443471 -0.003636148 -0.000686851 5 1 -0.000019072 -0.000013742 -0.000022282 6 1 0.000040603 -0.000027206 -0.000024649 7 1 0.000033779 0.000047345 -0.000037451 8 1 -0.000017318 -0.000037477 0.000006294 9 1 0.000003021 -0.000002482 0.000011036 10 1 0.000005103 -0.000004335 0.000029737 11 1 0.000079063 0.000055269 0.000057580 12 1 -0.000037052 0.000044363 -0.000096720 13 6 0.000050804 0.000082108 0.000026009 14 1 0.000015637 -0.000012938 -0.000012876 15 1 -0.000044372 -0.000021382 -0.000039557 16 1 -0.000041452 -0.000036476 0.000004014 17 1 -0.000028282 -0.000049003 -0.000017383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275194 RMS 0.001288562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003249298 RMS 0.000627186 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 68 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.08D-04 DEPred=-3.11D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.0735D+00 5.0204D-01 Trust test= 9.91D-01 RLast= 1.67D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00325 0.00376 0.01398 0.03666 Eigenvalues --- 0.04061 0.04401 0.04455 0.04608 0.04701 Eigenvalues --- 0.04961 0.05105 0.05363 0.05396 0.08078 Eigenvalues --- 0.11030 0.12054 0.12355 0.12377 0.13033 Eigenvalues --- 0.13711 0.14820 0.15208 0.15830 0.16489 Eigenvalues --- 0.18592 0.19137 0.23878 0.27369 0.28271 Eigenvalues --- 0.29200 0.31813 0.32939 0.33330 0.33777 Eigenvalues --- 0.33892 0.34134 0.34332 0.34575 0.34743 Eigenvalues --- 0.34813 0.34923 0.35092 0.355191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.39814897D-06 EMin= 3.03298624D-03 Quartic linear search produced a step of 0.01848. Iteration 1 RMS(Cart)= 0.00121049 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89946 0.00003 -0.00001 0.00022 0.00022 2.89968 R2 2.06619 0.00002 -0.00000 0.00008 0.00007 2.06626 R3 2.06491 -0.00001 0.00000 -0.00005 -0.00005 2.06486 R4 2.06927 0.00003 -0.00001 0.00010 0.00010 2.06936 R5 2.93158 0.00009 -0.00008 0.00009 0.00001 2.93158 R6 2.89467 -0.00001 0.00000 -0.00018 -0.00018 2.89449 R7 2.07279 -0.00001 0.00001 -0.00002 -0.00001 2.07278 R8 2.89547 0.00001 -0.00000 -0.00004 -0.00004 2.89543 R9 2.07020 0.00005 0.00000 0.00027 0.00027 2.07047 R10 2.06774 0.00002 0.00000 0.00001 0.00002 2.06775 R11 2.06503 -0.00002 -0.00000 -0.00005 -0.00005 2.06498 R12 2.06251 -0.00005 0.00000 -0.00013 -0.00013 2.06238 R13 2.06722 -0.00006 0.00000 -0.00013 -0.00012 2.06710 R14 2.06545 -0.00001 -0.00000 0.00001 0.00001 2.06545 R15 2.06552 -0.00003 0.00000 -0.00007 -0.00006 2.06546 R16 2.06647 -0.00004 0.00001 -0.00014 -0.00013 2.06633 A1 1.94114 0.00005 -0.00002 0.00044 0.00041 1.94156 A2 1.93706 0.00000 0.00000 -0.00003 -0.00003 1.93703 A3 1.94661 -0.00004 0.00002 -0.00028 -0.00025 1.94636 A4 1.88243 -0.00001 -0.00000 0.00010 0.00010 1.88253 A5 1.87429 -0.00002 -0.00001 -0.00024 -0.00024 1.87405 A6 1.87931 0.00001 0.00000 -0.00001 -0.00000 1.87930 A7 1.94957 0.00033 -0.00012 -0.00056 -0.00068 1.94889 A8 1.95121 -0.00145 0.00058 -0.00061 -0.00002 1.95119 A9 1.85176 0.00114 -0.00041 0.00005 -0.00036 1.85140 A10 1.98841 0.00019 -0.00011 0.00056 0.00045 1.98886 A11 1.85016 0.00003 -0.00003 0.00025 0.00021 1.85037 A12 1.86205 -0.00008 0.00004 0.00038 0.00042 1.86247 A13 2.02897 0.00029 -0.00008 0.00112 0.00104 2.03000 A14 1.89089 -0.00005 0.00001 0.00001 0.00002 1.89091 A15 1.89778 -0.00010 -0.00002 -0.00030 -0.00032 1.89746 A16 1.87905 0.00115 -0.00046 -0.00093 -0.00139 1.87766 A17 1.91188 -0.00132 0.00052 0.00043 0.00096 1.91284 A18 1.84661 0.00002 0.00003 -0.00049 -0.00046 1.84615 A19 1.92689 -0.00004 0.00003 -0.00054 -0.00051 1.92638 A20 1.95013 0.00004 -0.00001 0.00014 0.00013 1.95026 A21 1.95709 -0.00000 -0.00002 0.00025 0.00024 1.95732 A22 1.87540 0.00000 -0.00000 0.00007 0.00007 1.87547 A23 1.87183 0.00000 0.00001 -0.00015 -0.00015 1.87168 A24 1.87871 0.00000 -0.00000 0.00022 0.00022 1.87892 A25 1.92766 -0.00004 0.00003 -0.00038 -0.00035 1.92731 A26 1.95190 -0.00001 -0.00000 -0.00027 -0.00028 1.95163 A27 1.94750 0.00006 -0.00003 0.00060 0.00057 1.94807 A28 1.87582 -0.00000 0.00000 -0.00024 -0.00024 1.87558 A29 1.87749 -0.00001 0.00001 -0.00012 -0.00010 1.87738 A30 1.88020 0.00001 -0.00001 0.00040 0.00040 1.88059 D1 -3.10025 -0.00052 0.00020 -0.00036 -0.00016 -3.10041 D2 0.93151 0.00016 -0.00003 -0.00015 -0.00019 0.93132 D3 -1.09188 0.00034 -0.00015 -0.00032 -0.00046 -1.09234 D4 -1.00447 -0.00050 0.00018 0.00004 0.00023 -1.00424 D5 3.02729 0.00018 -0.00005 0.00025 0.00020 3.02749 D6 1.00391 0.00036 -0.00016 0.00008 -0.00008 1.00383 D7 1.09103 -0.00051 0.00021 -0.00017 0.00004 1.09106 D8 -1.16040 0.00016 -0.00003 0.00004 0.00001 -1.16039 D9 3.09941 0.00034 -0.00014 -0.00013 -0.00027 3.09914 D10 -1.60570 0.00325 0.00000 0.00000 -0.00000 -1.60570 D11 2.55999 0.00157 0.00065 0.00044 0.00109 2.56108 D12 0.56082 0.00163 0.00062 0.00117 0.00179 0.56261 D13 0.62596 0.00169 0.00061 -0.00085 -0.00024 0.62572 D14 -1.49154 0.00001 0.00126 -0.00041 0.00085 -1.49069 D15 2.79248 0.00007 0.00123 0.00032 0.00155 2.79403 D16 2.66812 0.00172 0.00058 0.00008 0.00065 2.66878 D17 0.55062 0.00004 0.00123 0.00052 0.00175 0.55237 D18 -1.44854 0.00009 0.00120 0.00125 0.00244 -1.44609 D19 -1.03302 -0.00039 -0.00001 -0.00176 -0.00177 -1.03479 D20 1.05523 -0.00043 0.00002 -0.00250 -0.00249 1.05274 D21 -3.12049 -0.00039 -0.00002 -0.00176 -0.00178 -3.12227 D22 3.01934 0.00025 -0.00025 -0.00093 -0.00119 3.01815 D23 -1.17559 0.00021 -0.00023 -0.00168 -0.00191 -1.17750 D24 0.93187 0.00025 -0.00027 -0.00093 -0.00119 0.93068 D25 0.98408 0.00016 -0.00017 -0.00179 -0.00197 0.98211 D26 3.07234 0.00012 -0.00015 -0.00254 -0.00269 3.06965 D27 -1.10339 0.00016 -0.00019 -0.00179 -0.00197 -1.10536 D28 3.08848 -0.00069 0.00010 -0.00011 -0.00000 3.08848 D29 -1.10866 -0.00069 0.00011 -0.00028 -0.00017 -1.10884 D30 1.00238 -0.00066 0.00009 0.00028 0.00037 1.00275 D31 -1.07093 0.00035 -0.00030 -0.00006 -0.00036 -1.07129 D32 1.01511 0.00034 -0.00030 -0.00023 -0.00053 1.01459 D33 3.12616 0.00037 -0.00032 0.00034 0.00002 3.12617 D34 0.92924 0.00031 -0.00023 -0.00092 -0.00115 0.92808 D35 3.01528 0.00031 -0.00023 -0.00109 -0.00132 3.01396 D36 -1.15687 0.00034 -0.00025 -0.00052 -0.00078 -1.15764 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005347 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-7.820781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279695 -1.531656 0.326381 2 6 0 0.135110 -0.096685 0.677540 3 6 0 1.677803 0.054605 0.739399 4 6 0 2.326045 -0.152993 2.112099 5 1 0 3.413430 -0.077746 2.034598 6 1 0 1.996447 0.597647 2.832502 7 1 0 2.098247 -1.137425 2.531062 8 1 0 -1.366327 -1.620973 0.243795 9 1 0 0.155511 -1.842717 -0.626394 10 1 0 0.049783 -2.243420 1.090577 11 1 0 1.939297 1.062647 0.398939 12 1 0 2.127141 -0.630328 0.013964 13 6 0 -0.590520 0.415847 1.925285 14 1 0 -1.672500 0.398314 1.771532 15 1 0 -0.373888 -0.199051 2.802557 16 1 0 -0.307406 1.445246 2.161572 17 1 0 -0.197045 0.529069 -0.159852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534444 0.000000 3 C 2.553156 1.551327 0.000000 4 C 3.446648 2.619413 1.532195 0.000000 5 H 4.320999 3.548147 2.169668 1.092738 0.000000 6 H 3.999425 2.930961 2.185752 1.091364 1.760866 7 H 3.266594 2.893542 2.192661 1.093860 1.760427 8 H 1.093420 2.183094 3.509973 4.390801 5.332411 9 H 1.092677 2.179287 2.789730 3.881460 4.561803 10 H 1.095061 2.187774 2.838080 3.254960 4.110408 11 H 3.414615 2.162582 1.095646 2.135947 2.479706 12 H 2.588987 2.166401 1.094209 2.160921 2.458220 13 C 2.538873 1.531697 2.584978 2.977386 4.035741 14 H 2.784449 2.170091 3.522494 4.050715 5.114932 15 H 2.813566 2.187522 2.920684 2.787201 3.866298 16 H 3.497233 2.185342 2.810251 3.080889 4.022468 17 H 2.118925 1.096868 2.132797 3.463084 4.268415 6 7 8 9 10 6 H 0.000000 7 H 1.764003 0.000000 8 H 4.788729 4.179555 0.000000 9 H 4.616101 3.773750 1.767029 0.000000 10 H 3.859465 2.737595 1.763476 1.766276 0.000000 11 H 2.478249 3.067821 4.260638 3.560104 3.870234 12 H 3.077200 2.567832 3.638477 2.401515 2.841932 13 C 2.747452 3.163714 2.752802 3.488372 2.859795 14 H 3.824469 4.141728 2.550538 3.756847 3.226255 15 H 2.500822 2.658140 3.090964 3.839220 2.699966 16 H 2.544859 3.548785 3.768405 4.335637 3.857574 17 H 3.710835 3.909806 2.480490 2.442811 3.051425 11 12 13 14 15 11 H 0.000000 12 H 1.746326 0.000000 13 C 3.024576 3.483290 0.000000 14 H 3.920514 4.310965 1.092991 0.000000 15 H 3.566523 3.770596 1.092993 1.762456 0.000000 16 H 2.881134 3.853212 1.093457 1.763996 1.766068 17 H 2.271764 2.603124 2.124956 2.433990 3.055699 16 17 16 H 0.000000 17 H 2.498113 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2453053 3.6409098 2.8812782 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.1129458652 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.82D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000090 -0.000018 0.000127 Rot= 1.000000 0.000019 0.000001 0.000015 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.829278881 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072600 -0.000873941 0.003626506 2 6 0.000259358 -0.000429168 -0.005312725 3 6 -0.000613114 0.005070547 0.002433577 4 6 0.000416254 -0.003776739 -0.000752714 5 1 0.000000518 -0.000001964 -0.000000003 6 1 -0.000000209 -0.000000602 -0.000004486 7 1 0.000011982 0.000013354 -0.000001871 8 1 0.000003125 -0.000003283 -0.000002665 9 1 -0.000001548 -0.000002160 -0.000000618 10 1 0.000004404 0.000004785 0.000002937 11 1 0.000002322 -0.000001594 0.000008005 12 1 0.000000347 0.000002101 -0.000013268 13 6 -0.000011583 0.000016305 -0.000002596 14 1 0.000005550 -0.000007918 0.000001535 15 1 -0.000005733 -0.000001307 0.000007444 16 1 -0.000000568 -0.000011463 0.000001388 17 1 0.000001497 0.000003048 0.000009552 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312725 RMS 0.001324067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003308496 RMS 0.000636436 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 68 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.78D-07 DEPred=-7.82D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.91D-03 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00306 0.00328 0.00377 0.01386 0.03518 Eigenvalues --- 0.04030 0.04409 0.04467 0.04606 0.04689 Eigenvalues --- 0.04955 0.05113 0.05386 0.05398 0.08082 Eigenvalues --- 0.10984 0.12053 0.12352 0.12379 0.12990 Eigenvalues --- 0.13712 0.14797 0.15166 0.15791 0.16593 Eigenvalues --- 0.18610 0.19151 0.23203 0.27164 0.28180 Eigenvalues --- 0.29182 0.30776 0.32900 0.33336 0.33770 Eigenvalues --- 0.33875 0.34102 0.34277 0.34536 0.34634 Eigenvalues --- 0.34826 0.34920 0.35077 0.353421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.79887743D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00850 -0.00850 Iteration 1 RMS(Cart)= 0.00023180 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89968 0.00001 0.00000 0.00004 0.00004 2.89972 R2 2.06626 -0.00000 0.00000 -0.00001 -0.00001 2.06625 R3 2.06486 0.00000 -0.00000 0.00001 0.00001 2.06487 R4 2.06936 0.00000 0.00000 0.00001 0.00001 2.06937 R5 2.93158 0.00001 0.00000 0.00000 0.00000 2.93159 R6 2.89449 0.00001 -0.00000 0.00003 0.00003 2.89452 R7 2.07278 -0.00001 -0.00000 -0.00003 -0.00003 2.07276 R8 2.89543 0.00001 -0.00000 0.00002 0.00002 2.89545 R9 2.07047 -0.00000 0.00000 0.00001 0.00001 2.07048 R10 2.06775 0.00001 0.00000 0.00002 0.00002 2.06777 R11 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R12 2.06238 -0.00000 -0.00000 -0.00001 -0.00001 2.06237 R13 2.06710 -0.00002 -0.00000 -0.00004 -0.00004 2.06705 R14 2.06545 -0.00001 0.00000 -0.00001 -0.00001 2.06544 R15 2.06546 0.00001 -0.00000 0.00002 0.00002 2.06547 R16 2.06633 -0.00001 -0.00000 -0.00003 -0.00003 2.06630 A1 1.94156 0.00001 0.00000 0.00009 0.00009 1.94165 A2 1.93703 0.00000 -0.00000 0.00003 0.00003 1.93707 A3 1.94636 -0.00001 -0.00000 -0.00012 -0.00012 1.94624 A4 1.88253 -0.00000 0.00000 -0.00001 -0.00001 1.88252 A5 1.87405 0.00000 -0.00000 0.00003 0.00002 1.87407 A6 1.87930 0.00000 -0.00000 -0.00002 -0.00002 1.87928 A7 1.94889 0.00042 -0.00001 -0.00010 -0.00010 1.94879 A8 1.95119 -0.00146 -0.00000 -0.00013 -0.00013 1.95106 A9 1.85140 0.00114 -0.00000 0.00012 0.00012 1.85151 A10 1.98886 0.00011 0.00000 0.00009 0.00010 1.98896 A11 1.85037 0.00002 0.00000 0.00003 0.00003 1.85040 A12 1.86247 -0.00006 0.00000 0.00000 0.00001 1.86248 A13 2.03000 0.00007 0.00001 0.00026 0.00027 2.03027 A14 1.89091 -0.00005 0.00000 -0.00008 -0.00008 1.89083 A15 1.89746 0.00003 -0.00000 -0.00002 -0.00003 1.89743 A16 1.87766 0.00131 -0.00001 -0.00021 -0.00022 1.87744 A17 1.91284 -0.00133 0.00001 0.00009 0.00010 1.91294 A18 1.84615 -0.00001 -0.00000 -0.00008 -0.00008 1.84607 A19 1.92638 -0.00000 -0.00000 -0.00006 -0.00007 1.92631 A20 1.95026 -0.00001 0.00000 -0.00007 -0.00007 1.95019 A21 1.95732 0.00001 0.00000 0.00014 0.00014 1.95746 A22 1.87547 0.00000 0.00000 -0.00000 0.00000 1.87547 A23 1.87168 -0.00001 -0.00000 -0.00003 -0.00003 1.87165 A24 1.87892 -0.00000 0.00000 0.00003 0.00003 1.87895 A25 1.92731 -0.00001 -0.00000 -0.00006 -0.00006 1.92725 A26 1.95163 0.00001 -0.00000 0.00002 0.00001 1.95164 A27 1.94807 0.00000 0.00000 0.00006 0.00006 1.94813 A28 1.87558 -0.00001 -0.00000 -0.00006 -0.00006 1.87552 A29 1.87738 0.00000 -0.00000 0.00005 0.00005 1.87743 A30 1.88059 -0.00000 0.00000 -0.00000 0.00000 1.88059 D1 -3.10041 -0.00054 -0.00000 -0.00007 -0.00007 -3.10048 D2 0.93132 0.00019 -0.00000 -0.00001 -0.00001 0.93131 D3 -1.09234 0.00035 -0.00000 -0.00002 -0.00002 -1.09236 D4 -1.00424 -0.00053 0.00000 -0.00000 0.00000 -1.00424 D5 3.02749 0.00019 0.00000 0.00006 0.00006 3.02755 D6 1.00383 0.00035 -0.00000 0.00005 0.00005 1.00388 D7 1.09106 -0.00054 0.00000 -0.00008 -0.00008 1.09098 D8 -1.16039 0.00019 0.00000 -0.00002 -0.00002 -1.16041 D9 3.09914 0.00035 -0.00000 -0.00003 -0.00003 3.09911 D10 -1.60570 0.00331 -0.00000 0.00000 0.00000 -1.60570 D11 2.56108 0.00158 0.00001 0.00016 0.00017 2.56125 D12 0.56261 0.00160 0.00002 0.00031 0.00032 0.56293 D13 0.62572 0.00174 -0.00000 -0.00018 -0.00019 0.62553 D14 -1.49069 0.00001 0.00001 -0.00003 -0.00002 -1.49071 D15 2.79403 0.00003 0.00001 0.00012 0.00013 2.79417 D16 2.66878 0.00174 0.00001 -0.00011 -0.00010 2.66867 D17 0.55237 0.00001 0.00001 0.00005 0.00006 0.55243 D18 -1.44609 0.00002 0.00002 0.00020 0.00022 -1.44588 D19 -1.03479 -0.00038 -0.00002 0.00008 0.00007 -1.03473 D20 1.05274 -0.00039 -0.00002 -0.00002 -0.00004 1.05270 D21 -3.12227 -0.00039 -0.00002 0.00002 0.00001 -3.12226 D22 3.01815 0.00022 -0.00001 0.00025 0.00024 3.01839 D23 -1.17750 0.00021 -0.00002 0.00014 0.00013 -1.17737 D24 0.93068 0.00021 -0.00001 0.00019 0.00018 0.93086 D25 0.98211 0.00017 -0.00002 0.00016 0.00014 0.98226 D26 3.06965 0.00017 -0.00002 0.00006 0.00003 3.06968 D27 -1.10536 0.00017 -0.00002 0.00010 0.00008 -1.10528 D28 3.08848 -0.00067 -0.00000 0.00048 0.00048 3.08896 D29 -1.10884 -0.00067 -0.00000 0.00039 0.00039 -1.10844 D30 1.00275 -0.00067 0.00000 0.00047 0.00048 1.00323 D31 -1.07129 0.00033 -0.00000 0.00039 0.00039 -1.07090 D32 1.01459 0.00033 -0.00000 0.00030 0.00030 1.01488 D33 3.12617 0.00033 0.00000 0.00038 0.00038 3.12655 D34 0.92808 0.00035 -0.00001 0.00023 0.00022 0.92831 D35 3.01396 0.00034 -0.00001 0.00015 0.00013 3.01409 D36 -1.15764 0.00035 -0.00001 0.00023 0.00022 -1.15742 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-3.197847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5513 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5317 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0942 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.093 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.2431 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9837 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5184 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8609 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3749 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6761 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6632 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.7948 -DE/DX = -0.0015 ! ! A9 A(1,2,17) 106.0773 -DE/DX = 0.0011 ! ! A10 A(3,2,13) 113.9532 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 106.0181 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.7116 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 116.3106 -DE/DX = 0.0001 ! ! A14 A(2,3,11) 108.3411 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7164 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.5822 -DE/DX = 0.0013 ! ! A17 A(4,3,12) 109.5977 -DE/DX = -0.0013 ! ! A18 A(11,3,12) 105.7768 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3734 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7414 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1462 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4564 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2396 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6545 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.4267 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.82 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.6161 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4629 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.5662 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.75 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.6405 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) 53.3607 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -62.5864 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -57.5389 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 173.4623 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 57.5153 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 62.5134 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) -66.4854 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 177.5676 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -91.9998 -DE/DX = 0.0033 ! ! D11 D(1,2,3,11) 146.7391 -DE/DX = 0.0016 ! ! D12 D(1,2,3,12) 32.2354 -DE/DX = 0.0016 ! ! D13 D(13,2,3,4) 35.851 -DE/DX = 0.0017 ! ! D14 D(13,2,3,11) -85.4101 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 160.0862 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 152.9097 -DE/DX = 0.0017 ! ! D17 D(17,2,3,11) 31.6486 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -82.8551 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.2892 -DE/DX = -0.0004 ! ! D20 D(1,2,13,15) 60.3177 -DE/DX = -0.0004 ! ! D21 D(1,2,13,16) -178.8929 -DE/DX = -0.0004 ! ! D22 D(3,2,13,14) 172.9275 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -67.4656 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 53.3239 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 56.271 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 175.8779 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -63.3327 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) 176.9567 -DE/DX = -0.0007 ! ! D29 D(2,3,4,6) -63.5316 -DE/DX = -0.0007 ! ! D30 D(2,3,4,7) 57.4534 -DE/DX = -0.0007 ! ! D31 D(11,3,4,5) -61.3802 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 58.1316 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) 179.1165 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 53.1752 -DE/DX = 0.0003 ! ! D35 D(12,3,4,6) 172.687 -DE/DX = 0.0003 ! ! D36 D(12,3,4,7) -66.3281 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00932413 RMS(Int)= 0.00631166 Iteration 2 RMS(Cart)= 0.00005192 RMS(Int)= 0.00631157 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00631157 Iteration 1 RMS(Cart)= 0.00625016 RMS(Int)= 0.00422982 Iteration 2 RMS(Cart)= 0.00418916 RMS(Int)= 0.00467383 Iteration 3 RMS(Cart)= 0.00280726 RMS(Int)= 0.00537781 Iteration 4 RMS(Cart)= 0.00188102 RMS(Int)= 0.00597078 Iteration 5 RMS(Cart)= 0.00126031 RMS(Int)= 0.00640714 Iteration 6 RMS(Cart)= 0.00084439 RMS(Int)= 0.00671348 Iteration 7 RMS(Cart)= 0.00056572 RMS(Int)= 0.00692413 Iteration 8 RMS(Cart)= 0.00037901 RMS(Int)= 0.00706745 Iteration 9 RMS(Cart)= 0.00025392 RMS(Int)= 0.00716440 Iteration 10 RMS(Cart)= 0.00017011 RMS(Int)= 0.00722975 Iteration 11 RMS(Cart)= 0.00011396 RMS(Int)= 0.00727370 Iteration 12 RMS(Cart)= 0.00007635 RMS(Int)= 0.00730322 Iteration 13 RMS(Cart)= 0.00005115 RMS(Int)= 0.00732303 Iteration 14 RMS(Cart)= 0.00003427 RMS(Int)= 0.00733632 Iteration 15 RMS(Cart)= 0.00002296 RMS(Int)= 0.00734523 Iteration 16 RMS(Cart)= 0.00001538 RMS(Int)= 0.00735120 Iteration 17 RMS(Cart)= 0.00001030 RMS(Int)= 0.00735520 Iteration 18 RMS(Cart)= 0.00000690 RMS(Int)= 0.00735788 Iteration 19 RMS(Cart)= 0.00000462 RMS(Int)= 0.00735968 Iteration 20 RMS(Cart)= 0.00000310 RMS(Int)= 0.00736088 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.00736169 Iteration 22 RMS(Cart)= 0.00000139 RMS(Int)= 0.00736223 Iteration 23 RMS(Cart)= 0.00000093 RMS(Int)= 0.00736259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274038 -1.527724 0.352735 2 6 0 0.139914 -0.083502 0.665140 3 6 0 1.680786 0.081113 0.737681 4 6 0 2.327861 -0.174433 2.102911 5 1 0 3.415423 -0.098601 2.028508 6 1 0 1.999269 0.551925 2.848302 7 1 0 2.098080 -1.172160 2.488055 8 1 0 -1.360771 -1.620604 0.275658 9 1 0 0.158863 -1.863071 -0.592859 10 1 0 0.058636 -2.218823 1.134362 11 1 0 1.934652 1.092948 0.402709 12 1 0 2.141848 -0.596523 0.012725 13 6 0 -0.600651 0.417509 1.908815 14 1 0 -1.681264 0.385830 1.747853 15 1 0 -0.381735 -0.195834 2.786618 16 1 0 -0.332783 1.450191 2.148495 17 1 0 -0.192660 0.542140 -0.172151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534513 0.000000 3 C 2.560835 1.551337 0.000000 4 C 3.415317 2.619649 1.532273 0.000000 5 H 4.296828 3.547951 2.169676 1.092739 0.000000 6 H 3.964937 2.937204 2.185822 1.091410 1.760891 7 H 3.211380 2.888358 2.192861 1.093890 1.760427 8 H 1.093415 2.183216 3.515732 4.363057 5.310461 9 H 1.092706 2.179400 2.804717 3.850094 4.537631 10 H 1.095094 2.187778 2.842259 3.204216 4.069749 11 H 3.427642 2.161941 1.095656 2.156745 2.501138 12 H 2.611369 2.167158 1.094226 2.140476 2.435836 13 C 2.512368 1.531724 2.586440 2.994035 4.050870 14 H 2.754693 2.170077 3.523731 4.063624 5.127344 15 H 2.776565 2.187557 2.920417 2.794606 3.873318 16 H 3.477957 2.185406 2.814113 3.117772 4.057364 17 H 2.136929 1.096855 2.133106 3.470217 4.274542 6 7 8 9 10 6 H 0.000000 7 H 1.764089 0.000000 8 H 4.756916 4.130309 0.000000 9 H 4.589214 3.705395 1.767031 0.000000 10 H 3.792189 2.662203 1.763506 1.766323 0.000000 11 H 2.505555 3.083195 4.270751 3.589238 3.875897 12 H 3.062639 2.541758 3.658717 2.429630 2.868746 13 C 2.767723 3.185234 2.720090 3.469334 2.825718 14 H 3.845114 4.154357 2.509154 3.731294 3.191840 15 H 2.496423 2.681760 3.048508 3.806939 2.648841 16 H 2.595204 3.591814 3.740863 4.328330 3.826662 17 H 3.731996 3.906791 2.498495 2.466902 3.064808 11 12 13 14 15 11 H 0.000000 12 H 1.746233 0.000000 13 C 3.025282 3.484928 0.000000 14 H 3.922280 4.311830 1.092995 0.000000 15 H 3.565056 3.771406 1.093001 1.762425 0.000000 16 H 2.883860 3.856728 1.093450 1.764024 1.766069 17 H 2.271412 2.603971 2.124243 2.434500 3.055269 16 17 16 H 0.000000 17 H 2.495914 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2546889 3.6306876 2.9078735 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2295583744 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.93D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.001711 0.004382 -0.003556 Rot= 1.000000 0.000380 0.000057 0.000291 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.829658576 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001533227 -0.000448781 -0.000043612 2 6 -0.001075612 -0.001579181 -0.001218897 3 6 -0.000693011 0.000460718 0.001412976 4 6 -0.000125226 -0.000508069 -0.000108586 5 1 -0.000029652 0.000025644 0.000011003 6 1 0.000141609 -0.000031151 0.000438558 7 1 -0.000205724 0.000158662 -0.000465083 8 1 0.000163440 0.000141005 -0.000024816 9 1 -0.000072973 -0.000545863 -0.000172391 10 1 0.000046810 0.000459598 -0.000033621 11 1 0.000764347 -0.000020060 0.002001009 12 1 -0.001084149 0.000554650 -0.001994424 13 6 0.000906831 0.002772219 0.000655042 14 1 0.000107542 0.000028496 -0.000056796 15 1 0.000082943 -0.000025957 -0.000114528 16 1 -0.000126997 0.000233878 0.000406902 17 1 -0.000333404 -0.001675809 -0.000692736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772219 RMS 0.000821487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002712439 RMS 0.000722184 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 69 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00306 0.00328 0.00377 0.01381 0.03529 Eigenvalues --- 0.04019 0.04401 0.04449 0.04607 0.04689 Eigenvalues --- 0.04958 0.05111 0.05384 0.05401 0.08088 Eigenvalues --- 0.11000 0.12052 0.12350 0.12381 0.12987 Eigenvalues --- 0.13706 0.14795 0.15165 0.15793 0.16598 Eigenvalues --- 0.18614 0.19148 0.23197 0.27164 0.28174 Eigenvalues --- 0.29188 0.30778 0.32901 0.33335 0.33763 Eigenvalues --- 0.33875 0.34101 0.34278 0.34537 0.34632 Eigenvalues --- 0.34826 0.34929 0.35077 0.353411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.76854514D-04 EMin= 3.05955605D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02223876 RMS(Int)= 0.00031076 Iteration 2 RMS(Cart)= 0.00033268 RMS(Int)= 0.00007085 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007085 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000199 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89981 -0.00002 0.00000 -0.00014 -0.00014 2.89967 R2 2.06625 -0.00017 0.00000 -0.00026 -0.00026 2.06600 R3 2.06492 0.00029 0.00000 0.00014 0.00014 2.06505 R4 2.06943 -0.00030 0.00000 -0.00039 -0.00039 2.06903 R5 2.93160 -0.00110 0.00000 -0.00407 -0.00407 2.92753 R6 2.89454 0.00124 0.00000 0.00044 0.00044 2.89498 R7 2.07276 -0.00033 0.00000 0.00011 0.00011 2.07287 R8 2.89558 -0.00015 0.00000 -0.00007 -0.00007 2.89550 R9 2.07049 -0.00045 0.00000 0.00004 0.00004 2.07053 R10 2.06779 0.00052 0.00000 0.00046 0.00046 2.06825 R11 2.06498 -0.00003 0.00000 -0.00001 -0.00001 2.06497 R12 2.06247 0.00024 0.00000 0.00010 0.00010 2.06256 R13 2.06715 -0.00027 0.00000 -0.00036 -0.00036 2.06679 R14 2.06546 -0.00010 0.00000 -0.00012 -0.00012 2.06534 R15 2.06547 -0.00006 0.00000 0.00017 0.00017 2.06565 R16 2.06632 0.00028 0.00000 0.00015 0.00015 2.06647 A1 1.94165 -0.00020 0.00000 -0.00044 -0.00044 1.94121 A2 1.93707 0.00086 0.00000 0.00070 0.00070 1.93778 A3 1.94625 -0.00063 0.00000 0.00018 0.00018 1.94643 A4 1.88250 -0.00022 0.00000 -0.00039 -0.00039 1.88212 A5 1.87406 0.00029 0.00000 -0.00011 -0.00011 1.87395 A6 1.87930 -0.00009 0.00000 0.00002 0.00002 1.87932 A7 1.95771 -0.00130 0.00000 -0.00690 -0.00704 1.95067 A8 1.92061 0.00271 0.00000 0.02945 0.02951 1.95012 A9 1.87510 -0.00055 0.00000 -0.02042 -0.02051 1.85459 A10 1.99056 -0.00174 0.00000 -0.00514 -0.00519 1.98537 A11 1.85077 0.00124 0.00000 -0.00116 -0.00131 1.84947 A12 1.86151 -0.00034 0.00000 0.00179 0.00194 1.86345 A13 2.03020 -0.00045 0.00000 -0.00127 -0.00145 2.02875 A14 1.89003 0.00124 0.00000 0.00021 -0.00001 1.89002 A15 1.89845 -0.00116 0.00000 -0.00195 -0.00212 1.89634 A16 1.90558 -0.00071 0.00000 -0.02559 -0.02558 1.88000 A17 1.88502 0.00114 0.00000 0.02802 0.02807 1.91309 A18 1.84598 -0.00004 0.00000 0.00087 0.00107 1.84705 A19 1.92629 0.00003 0.00000 0.00091 0.00091 1.92720 A20 1.95021 0.00071 0.00000 -0.00085 -0.00085 1.94936 A21 1.95747 -0.00080 0.00000 0.00007 0.00007 1.95755 A22 1.87545 -0.00023 0.00000 -0.00031 -0.00031 1.87514 A23 1.87165 0.00027 0.00000 0.00004 0.00004 1.87168 A24 1.87896 0.00003 0.00000 0.00014 0.00014 1.87911 A25 1.92725 -0.00014 0.00000 0.00108 0.00108 1.92833 A26 1.95163 -0.00029 0.00000 -0.00013 -0.00014 1.95150 A27 1.94813 0.00063 0.00000 -0.00106 -0.00106 1.94707 A28 1.87552 0.00013 0.00000 -0.00046 -0.00046 1.87506 A29 1.87743 -0.00018 0.00000 0.00099 0.00099 1.87842 A30 1.88059 -0.00017 0.00000 -0.00037 -0.00037 1.88022 D1 -3.11204 -0.00063 0.00000 0.01084 0.01080 -3.10124 D2 0.93531 0.00053 0.00000 -0.00058 -0.00066 0.93465 D3 -1.08484 -0.00019 0.00000 -0.00678 -0.00666 -1.09150 D4 -1.01581 -0.00047 0.00000 0.01053 0.01049 -1.00533 D5 3.03153 0.00069 0.00000 -0.00088 -0.00097 3.03056 D6 1.01139 -0.00003 0.00000 -0.00709 -0.00697 1.00442 D7 1.07944 -0.00043 0.00000 0.01115 0.01111 1.09055 D8 -1.15640 0.00073 0.00000 -0.00026 -0.00035 -1.15675 D9 3.10664 0.00001 0.00000 -0.00647 -0.00634 3.10029 D10 -1.53589 0.00027 0.00000 0.00000 0.00001 -1.53589 D11 2.59461 0.00054 0.00000 0.03475 0.03477 2.62938 D12 0.59629 0.00053 0.00000 0.03463 0.03461 0.63091 D13 0.66237 0.00146 0.00000 0.03032 0.03027 0.69264 D14 -1.49031 0.00172 0.00000 0.06506 0.06503 -1.42527 D15 2.79456 0.00172 0.00000 0.06494 0.06487 2.85944 D16 2.70546 0.00088 0.00000 0.02893 0.02896 2.73441 D17 0.55278 0.00115 0.00000 0.06367 0.06372 0.61650 D18 -1.44554 0.00114 0.00000 0.06355 0.06356 -1.38198 D19 -1.04278 -0.00043 0.00000 0.00221 0.00219 -1.04058 D20 1.04464 -0.00054 0.00000 0.00227 0.00225 1.04689 D21 -3.13032 -0.00052 0.00000 0.00094 0.00093 -3.12939 D22 3.02279 0.00045 0.00000 -0.00896 -0.00900 3.01379 D23 -1.17297 0.00034 0.00000 -0.00890 -0.00895 -1.18192 D24 0.93525 0.00036 0.00000 -0.01022 -0.01027 0.92498 D25 0.98592 0.00013 0.00000 -0.00582 -0.00576 0.98016 D26 3.07334 0.00001 0.00000 -0.00576 -0.00570 3.06764 D27 -1.10162 0.00003 0.00000 -0.00708 -0.00702 -1.10864 D28 3.07473 -0.00067 0.00000 0.01044 0.01044 3.08516 D29 -1.12270 -0.00048 0.00000 0.01010 0.01010 -1.11260 D30 0.98901 -0.00050 0.00000 0.00973 0.00973 0.99873 D31 -1.06387 0.00007 0.00000 -0.01105 -0.01092 -1.07479 D32 1.02189 0.00026 0.00000 -0.01138 -0.01126 1.01063 D33 3.13360 0.00024 0.00000 -0.01176 -0.01163 3.12196 D34 0.93549 0.00027 0.00000 -0.00836 -0.00848 0.92702 D35 3.02125 0.00046 0.00000 -0.00870 -0.00881 3.01244 D36 -1.15022 0.00043 0.00000 -0.00907 -0.00919 -1.15941 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.080543 0.001800 NO RMS Displacement 0.022250 0.001200 NO Predicted change in Energy=-2.955453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265956 -1.538536 0.352353 2 6 0 0.134185 -0.092434 0.673573 3 6 0 1.672683 0.076658 0.739909 4 6 0 2.325101 -0.186942 2.101016 5 1 0 3.411602 -0.097046 2.026832 6 1 0 1.988531 0.527138 2.854740 7 1 0 2.107754 -1.191451 2.475043 8 1 0 -1.351266 -1.639321 0.267495 9 1 0 0.175557 -1.867033 -0.591745 10 1 0 0.066470 -2.230198 1.133295 11 1 0 1.918838 1.102881 0.445331 12 1 0 2.128733 -0.568797 -0.017239 13 6 0 -0.598744 0.437645 1.909988 14 1 0 -1.680178 0.411460 1.754071 15 1 0 -0.381413 -0.160693 2.798588 16 1 0 -0.320749 1.472309 2.129067 17 1 0 -0.199715 0.514741 -0.176760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534440 0.000000 3 C 2.552914 1.549183 0.000000 4 C 3.405614 2.616608 1.532235 0.000000 5 H 4.290245 3.545813 2.170295 1.092735 0.000000 6 H 3.951160 2.929157 2.185223 1.091462 1.760729 7 H 3.203246 2.889309 2.192732 1.093697 1.760293 8 H 1.093278 2.182733 3.508850 4.357393 5.306485 9 H 1.092779 2.179895 2.791527 3.833302 4.523470 10 H 1.094886 2.187684 2.838354 3.195746 4.066774 11 H 3.429148 2.160061 1.095675 2.137753 2.483810 12 H 2.609891 2.163878 1.094471 2.161337 2.458968 13 C 2.538162 1.531956 2.580460 2.995909 4.047520 14 H 2.786992 2.171013 3.518848 4.064568 5.124373 15 H 2.809956 2.187736 2.917842 2.795087 3.871255 16 H 3.496413 2.184914 2.802030 3.123206 4.050157 17 H 2.121389 1.096913 2.130275 3.472077 4.274542 6 7 8 9 10 6 H 0.000000 7 H 1.764067 0.000000 8 H 4.747803 4.127794 0.000000 9 H 4.571345 3.687138 1.766730 0.000000 10 H 3.776321 2.654454 1.763157 1.766225 0.000000 11 H 2.478223 3.069101 4.271403 3.596519 3.874788 12 H 3.077173 2.568970 3.652053 2.414616 2.887371 13 C 2.755823 3.209108 2.752791 3.488517 2.857122 14 H 3.832008 4.175830 2.554172 3.760072 3.227151 15 H 2.468380 2.713503 3.087619 3.836167 2.693818 16 H 2.598600 3.621180 3.769570 4.335936 3.853577 17 H 3.738792 3.907373 2.482622 2.446608 3.053160 11 12 13 14 15 11 H 0.000000 12 H 1.747151 0.000000 13 C 2.987638 3.488017 0.000000 14 H 3.891502 4.313496 1.092930 0.000000 15 H 3.524996 3.794241 1.093093 1.762148 0.000000 16 H 2.826163 3.843528 1.093529 1.764673 1.765965 17 H 2.284989 2.573164 2.125955 2.435272 3.056456 16 17 16 H 0.000000 17 H 2.499685 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1931819 3.6548384 2.9066925 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2167719644 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.10D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000730 -0.005370 0.001354 Rot= 0.999999 0.000745 0.000012 0.000683 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829954836 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083892 -0.000703706 0.003241386 2 6 0.000173849 -0.000575406 -0.004662885 3 6 -0.000572918 0.004556662 0.002362799 4 6 0.000349278 -0.003284558 -0.000845332 5 1 -0.000022108 -0.000003602 -0.000022034 6 1 0.000032181 -0.000022582 0.000019788 7 1 -0.000053488 -0.000049781 -0.000018655 8 1 -0.000052875 0.000004925 0.000012158 9 1 0.000012288 0.000020982 0.000015793 10 1 -0.000041363 -0.000005892 -0.000002529 11 1 0.000061244 0.000053214 0.000021238 12 1 -0.000020013 0.000034725 -0.000001365 13 6 0.000127550 -0.000007277 0.000045024 14 1 -0.000020213 0.000046831 -0.000012099 15 1 -0.000006246 -0.000015897 -0.000070673 16 1 -0.000017446 0.000035944 0.000005960 17 1 -0.000033614 -0.000084582 -0.000088575 ------------------------------------------------------------------- Cartesian Forces: Max 0.004662885 RMS 0.001183868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002979222 RMS 0.000574455 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 69 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-04 DEPred=-2.96D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.0735D+00 4.7760D-01 Trust test= 1.00D+00 RLast= 1.59D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00327 0.00377 0.01414 0.03520 Eigenvalues --- 0.04028 0.04409 0.04451 0.04606 0.04688 Eigenvalues --- 0.04951 0.05114 0.05385 0.05394 0.08078 Eigenvalues --- 0.10955 0.12049 0.12351 0.12376 0.12960 Eigenvalues --- 0.13711 0.14800 0.15150 0.15792 0.16468 Eigenvalues --- 0.18574 0.19158 0.23222 0.27126 0.28178 Eigenvalues --- 0.29172 0.30757 0.32911 0.33336 0.33776 Eigenvalues --- 0.33875 0.34096 0.34281 0.34536 0.34632 Eigenvalues --- 0.34824 0.34929 0.35076 0.353451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25286215D-06 EMin= 3.05949322D-03 Quartic linear search produced a step of 0.02840. Iteration 1 RMS(Cart)= 0.00154683 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89967 -0.00004 -0.00000 -0.00007 -0.00008 2.89959 R2 2.06600 0.00005 -0.00001 0.00020 0.00019 2.06619 R3 2.06505 -0.00002 0.00000 -0.00010 -0.00009 2.06496 R4 2.06903 -0.00001 -0.00001 -0.00002 -0.00003 2.06900 R5 2.92753 -0.00002 -0.00012 0.00006 -0.00005 2.92748 R6 2.89498 -0.00005 0.00001 -0.00035 -0.00034 2.89464 R7 2.07287 0.00003 0.00000 0.00013 0.00013 2.07300 R8 2.89550 -0.00006 -0.00000 -0.00009 -0.00010 2.89541 R9 2.07053 0.00006 0.00000 0.00016 0.00016 2.07069 R10 2.06825 -0.00003 0.00001 -0.00011 -0.00010 2.06815 R11 2.06497 -0.00002 -0.00000 -0.00006 -0.00006 2.06491 R12 2.06256 -0.00001 0.00000 -0.00004 -0.00004 2.06252 R13 2.06679 0.00005 -0.00001 0.00017 0.00016 2.06695 R14 2.06534 0.00002 -0.00000 0.00008 0.00007 2.06541 R15 2.06565 -0.00005 0.00000 -0.00012 -0.00011 2.06553 R16 2.06647 0.00003 0.00000 0.00005 0.00005 2.06652 A1 1.94121 -0.00002 -0.00001 -0.00017 -0.00018 1.94103 A2 1.93778 -0.00003 0.00002 -0.00033 -0.00031 1.93747 A3 1.94643 0.00004 0.00001 0.00041 0.00042 1.94685 A4 1.88212 0.00003 -0.00001 0.00017 0.00016 1.88227 A5 1.87395 -0.00002 -0.00000 -0.00029 -0.00029 1.87366 A6 1.87932 0.00001 0.00000 0.00021 0.00022 1.87953 A7 1.95067 0.00036 -0.00020 -0.00002 -0.00023 1.95044 A8 1.95012 -0.00121 0.00084 0.00020 0.00105 1.95116 A9 1.85459 0.00096 -0.00058 -0.00070 -0.00128 1.85331 A10 1.98537 0.00000 -0.00015 0.00001 -0.00014 1.98524 A11 1.84947 0.00005 -0.00004 -0.00003 -0.00007 1.84940 A12 1.86345 -0.00003 0.00006 0.00048 0.00054 1.86399 A13 2.02875 -0.00016 -0.00004 -0.00086 -0.00091 2.02785 A14 1.89002 0.00007 -0.00000 0.00050 0.00049 1.89051 A15 1.89634 0.00008 -0.00006 0.00025 0.00019 1.89652 A16 1.88000 0.00123 -0.00073 0.00048 -0.00025 1.87975 A17 1.91309 -0.00114 0.00080 -0.00035 0.00045 1.91354 A18 1.84705 -0.00004 0.00003 0.00008 0.00011 1.84716 A19 1.92720 -0.00003 0.00003 -0.00001 0.00001 1.92721 A20 1.94936 0.00008 -0.00002 0.00047 0.00045 1.94981 A21 1.95755 -0.00008 0.00000 -0.00056 -0.00056 1.95699 A22 1.87514 -0.00001 -0.00001 0.00007 0.00006 1.87520 A23 1.87168 0.00005 0.00000 0.00012 0.00012 1.87180 A24 1.87911 0.00000 0.00000 -0.00007 -0.00007 1.87904 A25 1.92833 0.00001 0.00003 0.00010 0.00013 1.92846 A26 1.95150 -0.00006 -0.00000 -0.00032 -0.00032 1.95118 A27 1.94707 0.00003 -0.00003 0.00017 0.00014 1.94721 A28 1.87506 0.00002 -0.00001 0.00010 0.00008 1.87514 A29 1.87842 -0.00003 0.00003 -0.00035 -0.00032 1.87810 A30 1.88022 0.00003 -0.00001 0.00030 0.00029 1.88050 D1 -3.10124 -0.00050 0.00031 0.00198 0.00228 -3.09896 D2 0.93465 0.00020 -0.00002 0.00181 0.00178 0.93643 D3 -1.09150 0.00030 -0.00019 0.00153 0.00134 -1.09015 D4 -1.00533 -0.00050 0.00030 0.00185 0.00215 -1.00318 D5 3.03056 0.00020 -0.00003 0.00168 0.00165 3.03221 D6 1.00442 0.00030 -0.00020 0.00141 0.00121 1.00563 D7 1.09055 -0.00049 0.00032 0.00218 0.00249 1.09304 D8 -1.15675 0.00021 -0.00001 0.00201 0.00199 -1.15475 D9 3.10029 0.00032 -0.00018 0.00173 0.00155 3.10185 D10 -1.53589 0.00298 0.00000 0.00000 -0.00000 -1.53589 D11 2.62938 0.00142 0.00099 -0.00042 0.00057 2.62995 D12 0.63091 0.00139 0.00098 -0.00090 0.00008 0.63099 D13 0.69264 0.00162 0.00086 0.00027 0.00113 0.69378 D14 -1.42527 0.00007 0.00185 -0.00015 0.00170 -1.42357 D15 2.85944 0.00004 0.00184 -0.00063 0.00121 2.86065 D16 2.73441 0.00162 0.00082 0.00086 0.00168 2.73609 D17 0.61650 0.00007 0.00181 0.00044 0.00225 0.61874 D18 -1.38198 0.00004 0.00181 -0.00004 0.00176 -1.38022 D19 -1.04058 -0.00036 0.00006 -0.00316 -0.00310 -1.04368 D20 1.04689 -0.00036 0.00006 -0.00318 -0.00312 1.04378 D21 -3.12939 -0.00035 0.00003 -0.00290 -0.00287 -3.13226 D22 3.01379 0.00018 -0.00026 -0.00332 -0.00358 3.01021 D23 -1.18192 0.00018 -0.00025 -0.00334 -0.00359 -1.18551 D24 0.92498 0.00020 -0.00029 -0.00306 -0.00335 0.92163 D25 0.98016 0.00013 -0.00016 -0.00361 -0.00377 0.97640 D26 3.06764 0.00013 -0.00016 -0.00362 -0.00378 3.06386 D27 -1.10864 0.00015 -0.00020 -0.00334 -0.00354 -1.11218 D28 3.08516 -0.00065 0.00030 -0.00279 -0.00249 3.08267 D29 -1.11260 -0.00063 0.00029 -0.00241 -0.00212 -1.11472 D30 0.99873 -0.00063 0.00028 -0.00256 -0.00228 0.99645 D31 -1.07479 0.00028 -0.00031 -0.00235 -0.00266 -1.07745 D32 1.01063 0.00030 -0.00032 -0.00197 -0.00229 1.00834 D33 3.12196 0.00030 -0.00033 -0.00212 -0.00245 3.11952 D34 0.92702 0.00031 -0.00024 -0.00219 -0.00243 0.92459 D35 3.01244 0.00033 -0.00025 -0.00180 -0.00206 3.01038 D36 -1.15941 0.00033 -0.00026 -0.00195 -0.00222 -1.16163 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005516 0.001800 NO RMS Displacement 0.001547 0.001200 NO Predicted change in Energy=-8.366794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265164 -1.539086 0.352644 2 6 0 0.133920 -0.092790 0.674104 3 6 0 1.672326 0.077257 0.739489 4 6 0 2.324537 -0.186673 2.100574 5 1 0 3.411152 -0.098780 2.026122 6 1 0 1.989416 0.528009 2.854343 7 1 0 2.105293 -1.190830 2.474692 8 1 0 -1.350425 -1.640122 0.266168 9 1 0 0.177948 -1.867293 -0.590748 10 1 0 0.065948 -2.230732 1.134133 11 1 0 1.918133 1.103887 0.445713 12 1 0 2.128451 -0.567489 -0.018141 13 6 0 -0.598398 0.437819 1.910433 14 1 0 -1.679858 0.414379 1.753985 15 1 0 -0.382816 -0.162028 2.798368 16 1 0 -0.318354 1.471725 2.130620 17 1 0 -0.200675 0.513129 -0.176944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534398 0.000000 3 C 2.552662 1.549156 0.000000 4 C 3.404532 2.615805 1.532185 0.000000 5 H 4.288392 3.545171 2.170237 1.092703 0.000000 6 H 3.951520 2.929454 2.185482 1.091441 1.760724 7 H 3.200537 2.886888 2.192357 1.093784 1.760413 8 H 1.093379 2.182642 3.508625 4.356938 5.305260 9 H 1.092729 2.179599 2.789977 3.830867 4.519873 10 H 1.094868 2.187931 2.839543 3.195843 4.065864 11 H 3.429395 2.160466 1.095762 2.137587 2.484594 12 H 2.609766 2.163954 1.094418 2.161580 2.458459 13 C 2.538879 1.531778 2.580175 2.994945 4.046951 14 H 2.789470 2.170979 3.518521 4.064058 5.124039 15 H 2.809217 2.187305 2.918877 2.795940 3.872280 16 H 3.497000 2.184878 2.800462 3.120266 4.048039 17 H 2.120426 1.096984 2.130251 3.471816 4.274719 6 7 8 9 10 6 H 0.000000 7 H 1.764078 0.000000 8 H 4.749103 4.125703 0.000000 9 H 4.570289 3.683637 1.766872 0.000000 10 H 3.777500 2.652814 1.763036 1.766309 0.000000 11 H 2.477543 3.068796 4.271450 3.595887 3.876105 12 H 3.077436 2.569690 3.651568 2.412847 2.889296 13 C 2.756063 3.206373 2.754449 3.488862 2.857474 14 H 3.832397 4.174144 2.557949 3.762345 3.229344 15 H 2.471187 2.711805 3.087567 3.835165 2.692694 16 H 2.596185 3.616856 3.771597 4.336034 3.853422 17 H 3.739709 3.905398 2.480879 2.445608 3.052668 11 12 13 14 15 11 H 0.000000 12 H 1.747252 0.000000 13 C 2.986968 3.487943 0.000000 14 H 3.890056 4.313666 1.092969 0.000000 15 H 3.525888 3.795205 1.093032 1.762186 0.000000 16 H 2.824196 3.842189 1.093558 1.764519 1.766123 17 H 2.286054 2.572505 2.126264 2.434383 3.056385 16 17 16 H 0.000000 17 H 2.501520 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1910241 3.6568695 2.9076558 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2286756719 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.10D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000305 -0.000226 0.000194 Rot= 1.000000 0.000019 -0.000050 -0.000070 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.829955728 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063165 -0.000722740 0.003362931 2 6 0.000271665 -0.000507287 -0.004974148 3 6 -0.000614083 0.004670226 0.002481493 4 6 0.000405258 -0.003432832 -0.000855034 5 1 0.000001291 -0.000002101 -0.000000564 6 1 0.000005735 -0.000005011 -0.000003974 7 1 -0.000004083 -0.000005399 -0.000008787 8 1 0.000001350 0.000004171 0.000004106 9 1 0.000002152 0.000000998 -0.000001808 10 1 -0.000005925 -0.000012014 0.000000843 11 1 0.000008828 0.000006999 -0.000005994 12 1 -0.000002604 0.000006796 0.000008698 13 6 0.000015730 -0.000016514 0.000019448 14 1 -0.000004000 0.000009114 -0.000001189 15 1 0.000000644 0.000000127 -0.000013933 16 1 -0.000004009 0.000005884 -0.000004376 17 1 -0.000014784 -0.000000417 -0.000007710 ------------------------------------------------------------------- Cartesian Forces: Max 0.004974148 RMS 0.001236193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003061320 RMS 0.000588829 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 69 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.92D-07 DEPred=-8.37D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.45D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00306 0.00322 0.00375 0.01439 0.03505 Eigenvalues --- 0.04029 0.04355 0.04498 0.04616 0.04681 Eigenvalues --- 0.04945 0.05100 0.05353 0.05392 0.08072 Eigenvalues --- 0.10987 0.12039 0.12313 0.12368 0.12920 Eigenvalues --- 0.13726 0.14802 0.15199 0.15729 0.16117 Eigenvalues --- 0.18599 0.19155 0.22944 0.27140 0.28171 Eigenvalues --- 0.29139 0.30538 0.32865 0.33351 0.33758 Eigenvalues --- 0.33879 0.34055 0.34277 0.34539 0.34631 Eigenvalues --- 0.34815 0.34918 0.35074 0.353541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.27368455D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05146 -0.05146 Iteration 1 RMS(Cart)= 0.00012970 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89959 0.00000 -0.00000 0.00000 0.00000 2.89959 R2 2.06619 -0.00000 0.00001 -0.00001 -0.00000 2.06618 R3 2.06496 0.00000 -0.00000 0.00001 0.00000 2.06496 R4 2.06900 0.00001 -0.00000 0.00002 0.00002 2.06902 R5 2.92748 0.00001 -0.00000 0.00002 0.00002 2.92750 R6 2.89464 -0.00001 -0.00002 0.00001 -0.00001 2.89464 R7 2.07300 0.00001 0.00001 0.00003 0.00003 2.07303 R8 2.89541 -0.00000 -0.00000 0.00000 -0.00000 2.89541 R9 2.07069 0.00001 0.00001 0.00002 0.00003 2.07072 R10 2.06815 -0.00001 -0.00001 -0.00003 -0.00003 2.06812 R11 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R12 2.06252 -0.00001 -0.00000 -0.00002 -0.00003 2.06250 R13 2.06695 0.00000 0.00001 -0.00000 0.00001 2.06696 R14 2.06541 0.00000 0.00000 0.00001 0.00001 2.06542 R15 2.06553 -0.00001 -0.00001 -0.00003 -0.00004 2.06549 R16 2.06652 0.00000 0.00000 0.00001 0.00001 2.06653 A1 1.94103 -0.00001 -0.00001 -0.00007 -0.00008 1.94095 A2 1.93747 -0.00000 -0.00002 0.00001 -0.00000 1.93746 A3 1.94685 0.00002 0.00002 0.00011 0.00013 1.94697 A4 1.88227 0.00000 0.00001 0.00001 0.00002 1.88229 A5 1.87366 -0.00001 -0.00001 -0.00005 -0.00006 1.87360 A6 1.87953 -0.00000 0.00001 -0.00001 -0.00000 1.87953 A7 1.95044 0.00041 -0.00001 0.00007 0.00005 1.95050 A8 1.95116 -0.00134 0.00005 -0.00005 0.00001 1.95117 A9 1.85331 0.00103 -0.00007 -0.00004 -0.00011 1.85320 A10 1.98524 0.00006 -0.00001 -0.00006 -0.00006 1.98517 A11 1.84940 0.00003 -0.00000 0.00012 0.00012 1.84952 A12 1.86399 -0.00005 0.00003 -0.00004 -0.00001 1.86398 A13 2.02785 -0.00001 -0.00005 -0.00007 -0.00011 2.02773 A14 1.89051 -0.00002 0.00003 0.00007 0.00010 1.89061 A15 1.89652 0.00006 0.00001 0.00000 0.00001 1.89653 A16 1.87975 0.00124 -0.00001 0.00008 0.00007 1.87982 A17 1.91354 -0.00122 0.00002 -0.00006 -0.00004 1.91350 A18 1.84716 -0.00002 0.00001 -0.00003 -0.00002 1.84714 A19 1.92721 0.00000 0.00000 0.00001 0.00001 1.92723 A20 1.94981 0.00001 0.00002 0.00003 0.00006 1.94986 A21 1.95699 -0.00001 -0.00003 -0.00009 -0.00012 1.95686 A22 1.87520 -0.00000 0.00000 0.00001 0.00001 1.87520 A23 1.87180 0.00000 0.00001 -0.00000 0.00000 1.87180 A24 1.87904 0.00001 -0.00000 0.00005 0.00005 1.87908 A25 1.92846 0.00000 0.00001 0.00001 0.00001 1.92848 A26 1.95118 -0.00001 -0.00002 -0.00002 -0.00004 1.95114 A27 1.94721 -0.00000 0.00001 -0.00003 -0.00002 1.94719 A28 1.87514 0.00000 0.00000 0.00004 0.00005 1.87519 A29 1.87810 -0.00001 -0.00002 -0.00006 -0.00008 1.87802 A30 1.88050 0.00001 0.00001 0.00006 0.00008 1.88058 D1 -3.09896 -0.00051 0.00012 0.00002 0.00014 -3.09883 D2 0.93643 0.00018 0.00009 0.00008 0.00017 0.93660 D3 -1.09015 0.00033 0.00007 0.00017 0.00024 -1.08992 D4 -1.00318 -0.00051 0.00011 -0.00001 0.00010 -1.00308 D5 3.03221 0.00018 0.00008 0.00005 0.00014 3.03235 D6 1.00563 0.00032 0.00006 0.00014 0.00021 1.00584 D7 1.09304 -0.00050 0.00013 0.00005 0.00018 1.09322 D8 -1.15475 0.00018 0.00010 0.00011 0.00022 -1.15454 D9 3.10185 0.00033 0.00008 0.00021 0.00029 3.10213 D10 -1.53589 0.00306 -0.00000 0.00000 0.00000 -1.53589 D11 2.62995 0.00146 0.00003 -0.00012 -0.00009 2.62986 D12 0.63099 0.00146 0.00000 -0.00013 -0.00012 0.63086 D13 0.69378 0.00162 0.00006 -0.00005 0.00001 0.69378 D14 -1.42357 0.00002 0.00009 -0.00017 -0.00008 -1.42366 D15 2.86065 0.00002 0.00006 -0.00018 -0.00012 2.86053 D16 2.73609 0.00161 0.00009 -0.00005 0.00004 2.73613 D17 0.61874 0.00001 0.00012 -0.00017 -0.00005 0.61869 D18 -1.38022 0.00001 0.00009 -0.00018 -0.00009 -1.38030 D19 -1.04368 -0.00035 -0.00016 0.00001 -0.00015 -1.04383 D20 1.04378 -0.00035 -0.00016 0.00006 -0.00010 1.04368 D21 -3.13226 -0.00035 -0.00015 0.00010 -0.00005 -3.13231 D22 3.01021 0.00019 -0.00018 0.00001 -0.00018 3.01003 D23 -1.18551 0.00019 -0.00018 0.00005 -0.00013 -1.18565 D24 0.92163 0.00019 -0.00017 0.00010 -0.00008 0.92155 D25 0.97640 0.00015 -0.00019 -0.00009 -0.00028 0.97611 D26 3.06386 0.00016 -0.00019 -0.00004 -0.00024 3.06362 D27 -1.11218 0.00016 -0.00018 0.00000 -0.00018 -1.11236 D28 3.08267 -0.00063 -0.00013 -0.00012 -0.00025 3.08242 D29 -1.11472 -0.00062 -0.00011 -0.00009 -0.00019 -1.11492 D30 0.99645 -0.00062 -0.00012 -0.00007 -0.00018 0.99627 D31 -1.07745 0.00030 -0.00014 -0.00001 -0.00015 -1.07760 D32 1.00834 0.00030 -0.00012 0.00003 -0.00009 1.00825 D33 3.11952 0.00030 -0.00013 0.00005 -0.00008 3.11944 D34 0.92459 0.00032 -0.00013 -0.00003 -0.00015 0.92444 D35 3.01038 0.00032 -0.00011 0.00001 -0.00009 3.01029 D36 -1.16163 0.00032 -0.00011 0.00003 -0.00008 -1.16171 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.516671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5492 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5318 -DE/DX = 0.0 ! ! R7 R(2,17) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0958 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0944 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.093 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.2127 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0088 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5461 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8462 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3528 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6892 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7522 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.7933 -DE/DX = -0.0013 ! ! A9 A(1,2,17) 106.1868 -DE/DX = 0.001 ! ! A10 A(3,2,13) 113.7456 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 105.9627 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.7989 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1872 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3182 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6627 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 107.7018 -DE/DX = 0.0012 ! ! A17 A(4,3,12) 109.6377 -DE/DX = -0.0012 ! ! A18 A(11,3,12) 105.8347 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4212 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7156 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.127 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4408 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2462 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.661 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.4927 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.7943 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.5669 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4377 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.607 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7449 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.5575 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) 53.6535 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -62.4613 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -57.4779 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 173.7331 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 57.6183 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 62.6266 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) -66.1625 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 177.7227 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -87.9998 -DE/DX = 0.0031 ! ! D11 D(1,2,3,11) 150.6849 -DE/DX = 0.0015 ! ! D12 D(1,2,3,12) 36.153 -DE/DX = 0.0015 ! ! D13 D(13,2,3,4) 39.7504 -DE/DX = 0.0016 ! ! D14 D(13,2,3,11) -81.5648 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 163.9032 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 156.7666 -DE/DX = 0.0016 ! ! D17 D(17,2,3,11) 35.4513 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -79.0807 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.7986 -DE/DX = -0.0004 ! ! D20 D(1,2,13,15) 59.8041 -DE/DX = -0.0003 ! ! D21 D(1,2,13,16) -179.4655 -DE/DX = -0.0003 ! ! D22 D(3,2,13,14) 172.4724 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -67.9249 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 52.8055 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 55.9434 -DE/DX = 0.0002 ! ! D26 D(17,2,13,15) 175.5461 -DE/DX = 0.0002 ! ! D27 D(17,2,13,16) -63.7234 -DE/DX = 0.0002 ! ! D28 D(2,3,4,5) 176.624 -DE/DX = -0.0006 ! ! D29 D(2,3,4,6) -63.8689 -DE/DX = -0.0006 ! ! D30 D(2,3,4,7) 57.0926 -DE/DX = -0.0006 ! ! D31 D(11,3,4,5) -61.7335 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 57.7736 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) 178.7351 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 52.9751 -DE/DX = 0.0003 ! ! D35 D(12,3,4,6) 172.4822 -DE/DX = 0.0003 ! ! D36 D(12,3,4,7) -66.5564 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00935707 RMS(Int)= 0.00631156 Iteration 2 RMS(Cart)= 0.00005141 RMS(Int)= 0.00631147 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00631147 Iteration 1 RMS(Cart)= 0.00627153 RMS(Int)= 0.00422962 Iteration 2 RMS(Cart)= 0.00420311 RMS(Int)= 0.00467363 Iteration 3 RMS(Cart)= 0.00281642 RMS(Int)= 0.00537758 Iteration 4 RMS(Cart)= 0.00188706 RMS(Int)= 0.00597049 Iteration 5 RMS(Cart)= 0.00126430 RMS(Int)= 0.00640680 Iteration 6 RMS(Cart)= 0.00084704 RMS(Int)= 0.00671309 Iteration 7 RMS(Cart)= 0.00056747 RMS(Int)= 0.00692371 Iteration 8 RMS(Cart)= 0.00038017 RMS(Int)= 0.00706700 Iteration 9 RMS(Cart)= 0.00025469 RMS(Int)= 0.00716393 Iteration 10 RMS(Cart)= 0.00017063 RMS(Int)= 0.00722926 Iteration 11 RMS(Cart)= 0.00011431 RMS(Int)= 0.00727320 Iteration 12 RMS(Cart)= 0.00007658 RMS(Int)= 0.00730271 Iteration 13 RMS(Cart)= 0.00005130 RMS(Int)= 0.00732252 Iteration 14 RMS(Cart)= 0.00003437 RMS(Int)= 0.00733580 Iteration 15 RMS(Cart)= 0.00002302 RMS(Int)= 0.00734471 Iteration 16 RMS(Cart)= 0.00001542 RMS(Int)= 0.00735068 Iteration 17 RMS(Cart)= 0.00001033 RMS(Int)= 0.00735468 Iteration 18 RMS(Cart)= 0.00000692 RMS(Int)= 0.00735736 Iteration 19 RMS(Cart)= 0.00000464 RMS(Int)= 0.00735915 Iteration 20 RMS(Cart)= 0.00000311 RMS(Int)= 0.00736036 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.00736116 Iteration 22 RMS(Cart)= 0.00000139 RMS(Int)= 0.00736170 Iteration 23 RMS(Cart)= 0.00000093 RMS(Int)= 0.00736207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259407 -1.534645 0.379199 2 6 0 0.138888 -0.080056 0.662131 3 6 0 1.675233 0.103518 0.738846 4 6 0 2.326518 -0.207869 2.090386 5 1 0 3.413343 -0.119875 2.019173 6 1 0 1.992757 0.481527 2.867985 7 1 0 2.104974 -1.223757 2.430060 8 1 0 -1.344738 -1.638806 0.297439 9 1 0 0.182240 -1.886910 -0.556202 10 1 0 0.073725 -2.205520 1.177806 11 1 0 1.913066 1.133592 0.450543 12 1 0 2.143371 -0.533872 -0.017666 13 6 0 -0.608787 0.438966 1.894189 14 1 0 -1.688764 0.401746 1.730236 15 1 0 -0.391504 -0.159479 2.782630 16 1 0 -0.343788 1.476103 2.117845 17 1 0 -0.195696 0.525720 -0.189046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534443 0.000000 3 C 2.560421 1.549174 0.000000 4 C 3.372759 2.615716 1.532251 0.000000 5 H 4.263822 3.544743 2.170292 1.092704 0.000000 6 H 3.915514 2.935643 2.185623 1.091477 1.760747 7 H 3.145311 2.880819 2.192383 1.093841 1.760458 8 H 1.093379 2.182624 3.514365 4.329014 5.283072 9 H 1.092757 2.179663 2.804992 3.797569 4.493883 10 H 1.094908 2.188096 2.844147 3.146187 4.026271 11 H 3.441542 2.159958 1.095781 2.158598 2.506514 12 H 2.632943 2.164723 1.094408 2.140959 2.435762 13 C 2.512448 1.531786 2.581490 3.012125 4.062690 14 H 2.760066 2.171012 3.519698 4.077232 5.136834 15 H 2.772185 2.187268 2.918497 2.805206 3.880888 16 H 3.477731 2.184883 2.803939 3.157063 4.083248 17 H 2.138238 1.097001 2.130636 3.477861 4.279975 6 7 8 9 10 6 H 0.000000 7 H 1.764189 0.000000 8 H 4.716184 4.076868 0.000000 9 H 4.540101 3.613092 1.766896 0.000000 10 H 3.709395 2.580305 1.763022 1.766372 0.000000 11 H 2.505108 3.084220 4.280528 3.623910 3.880948 12 H 3.062793 2.543380 3.672476 2.442696 2.916676 13 C 2.778151 3.227429 2.721832 3.469847 2.823532 14 H 3.854146 4.186223 2.516965 3.737164 3.195212 15 H 2.470400 2.736676 3.045199 3.802762 2.641625 16 H 2.647893 3.658300 3.744120 4.328636 3.822609 17 H 3.759882 3.900444 2.498427 2.469498 3.066031 11 12 13 14 15 11 H 0.000000 12 H 1.747197 0.000000 13 C 2.987701 3.489409 0.000000 14 H 3.891836 4.314603 1.092986 0.000000 15 H 3.524444 3.795711 1.093012 1.762212 0.000000 16 H 2.826765 3.845305 1.093573 1.764496 1.766167 17 H 2.285926 2.573585 2.125568 2.434803 3.055928 16 17 16 H 0.000000 17 H 2.499381 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2050307 3.6458306 2.9339349 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3503258455 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.18D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.001563 0.004220 -0.003266 Rot= 1.000000 0.000375 0.000027 0.000258 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.830279036 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001512577 -0.000376692 -0.000310630 2 6 -0.001096415 -0.001533868 -0.000901014 3 6 -0.000626007 0.000021560 0.001296968 4 6 -0.000125833 -0.000205071 -0.000040792 5 1 -0.000031311 0.000033109 0.000014215 6 1 0.000150827 -0.000053242 0.000442627 7 1 -0.000178954 0.000213176 -0.000460799 8 1 0.000161261 0.000147940 -0.000035567 9 1 -0.000065136 -0.000554446 -0.000167876 10 1 0.000020204 0.000460625 -0.000060657 11 1 0.000770090 -0.000108263 0.001978023 12 1 -0.001086532 0.000624131 -0.001948495 13 6 0.000883262 0.002778652 0.000615329 14 1 0.000101548 0.000026195 -0.000055116 15 1 0.000090968 -0.000026128 -0.000113970 16 1 -0.000149611 0.000233188 0.000393584 17 1 -0.000330938 -0.001680866 -0.000645829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778652 RMS 0.000798641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002782744 RMS 0.000708864 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 70 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00306 0.00322 0.00375 0.01435 0.03516 Eigenvalues --- 0.04018 0.04344 0.04485 0.04615 0.04681 Eigenvalues --- 0.04948 0.05097 0.05350 0.05397 0.08077 Eigenvalues --- 0.11004 0.12037 0.12312 0.12370 0.12919 Eigenvalues --- 0.13721 0.14800 0.15198 0.15729 0.16124 Eigenvalues --- 0.18602 0.19151 0.22933 0.27139 0.28165 Eigenvalues --- 0.29145 0.30536 0.32865 0.33351 0.33752 Eigenvalues --- 0.33879 0.34054 0.34278 0.34539 0.34629 Eigenvalues --- 0.34817 0.34926 0.35073 0.353531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.55885652D-04 EMin= 3.06384229D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02158387 RMS(Int)= 0.00028430 Iteration 2 RMS(Cart)= 0.00030621 RMS(Int)= 0.00006525 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006525 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89968 -0.00001 0.00000 -0.00021 -0.00021 2.89946 R2 2.06619 -0.00017 0.00000 -0.00024 -0.00024 2.06595 R3 2.06501 0.00030 0.00000 0.00022 0.00022 2.06523 R4 2.06908 -0.00032 0.00000 -0.00022 -0.00022 2.06886 R5 2.92752 -0.00099 0.00000 -0.00348 -0.00348 2.92404 R6 2.89466 0.00124 0.00000 0.00042 0.00042 2.89508 R7 2.07303 -0.00033 0.00000 0.00044 0.00044 2.07347 R8 2.89554 -0.00012 0.00000 -0.00019 -0.00019 2.89535 R9 2.07073 -0.00045 0.00000 0.00033 0.00033 2.07105 R10 2.06813 0.00052 0.00000 0.00016 0.00016 2.06829 R11 2.06491 -0.00003 0.00000 -0.00001 -0.00001 2.06490 R12 2.06259 0.00024 0.00000 -0.00016 -0.00016 2.06243 R13 2.06706 -0.00031 0.00000 -0.00038 -0.00038 2.06668 R14 2.06544 -0.00009 0.00000 0.00003 0.00003 2.06548 R15 2.06549 -0.00006 0.00000 -0.00027 -0.00027 2.06523 R16 2.06655 0.00027 0.00000 0.00024 0.00024 2.06679 A1 1.94095 -0.00022 0.00000 -0.00150 -0.00150 1.93944 A2 1.93747 0.00086 0.00000 0.00081 0.00080 1.93828 A3 1.94698 -0.00060 0.00000 0.00176 0.00176 1.94874 A4 1.88227 -0.00023 0.00000 -0.00027 -0.00027 1.88200 A5 1.87359 0.00028 0.00000 -0.00088 -0.00088 1.87271 A6 1.87954 -0.00010 0.00000 0.00002 0.00002 1.87957 A7 1.95938 -0.00127 0.00000 -0.00582 -0.00593 1.95345 A8 1.92070 0.00278 0.00000 0.02898 0.02904 1.94974 A9 1.87679 -0.00066 0.00000 -0.02134 -0.02140 1.85538 A10 1.98677 -0.00175 0.00000 -0.00605 -0.00611 1.98066 A11 1.84986 0.00123 0.00000 0.00022 0.00009 1.84995 A12 1.86305 -0.00033 0.00000 0.00165 0.00180 1.86485 A13 2.02765 -0.00030 0.00000 -0.00190 -0.00204 2.02561 A14 1.88979 0.00119 0.00000 0.00126 0.00107 1.89086 A15 1.89755 -0.00119 0.00000 -0.00224 -0.00238 1.89517 A16 1.90800 -0.00086 0.00000 -0.02413 -0.02412 1.88389 A17 1.88552 0.00120 0.00000 0.02674 0.02679 1.91231 A18 1.84707 -0.00002 0.00000 0.00058 0.00076 1.84783 A19 1.92721 0.00002 0.00000 0.00074 0.00074 1.92795 A20 1.94988 0.00072 0.00000 0.00029 0.00029 1.95017 A21 1.95688 -0.00077 0.00000 -0.00133 -0.00133 1.95555 A22 1.87518 -0.00024 0.00000 -0.00034 -0.00034 1.87484 A23 1.87180 0.00026 0.00000 0.00003 0.00003 1.87182 A24 1.87910 0.00001 0.00000 0.00064 0.00064 1.87973 A25 1.92848 -0.00014 0.00000 0.00126 0.00126 1.92974 A26 1.95114 -0.00029 0.00000 -0.00071 -0.00071 1.95043 A27 1.94719 0.00064 0.00000 -0.00116 -0.00116 1.94603 A28 1.87519 0.00014 0.00000 0.00005 0.00005 1.87523 A29 1.87802 -0.00019 0.00000 0.00004 0.00004 1.87806 A30 1.88058 -0.00017 0.00000 0.00057 0.00057 1.88115 D1 -3.11042 -0.00058 0.00000 0.01342 0.01339 -3.09703 D2 0.94060 0.00051 0.00000 0.00276 0.00267 0.94327 D3 -1.08236 -0.00020 0.00000 -0.00259 -0.00246 -1.08483 D4 -1.01468 -0.00043 0.00000 0.01261 0.01258 -1.00210 D5 3.03633 0.00066 0.00000 0.00195 0.00186 3.03819 D6 1.01337 -0.00005 0.00000 -0.00340 -0.00327 1.01010 D7 1.08164 -0.00038 0.00000 0.01437 0.01434 1.09598 D8 -1.15053 0.00071 0.00000 0.00371 0.00362 -1.14691 D9 3.10969 0.00000 0.00000 -0.00163 -0.00151 3.10819 D10 -1.46608 -0.00001 0.00000 0.00000 0.00001 -1.46607 D11 2.66324 0.00039 0.00000 0.03236 0.03239 2.69562 D12 0.66423 0.00041 0.00000 0.03218 0.03216 0.69640 D13 0.73061 0.00129 0.00000 0.02981 0.02976 0.76037 D14 -1.42326 0.00169 0.00000 0.06217 0.06214 -1.36112 D15 2.86092 0.00171 0.00000 0.06198 0.06192 2.92284 D16 2.77290 0.00072 0.00000 0.02866 0.02869 2.80159 D17 0.61904 0.00112 0.00000 0.06102 0.06107 0.68010 D18 -1.37997 0.00114 0.00000 0.06083 0.06084 -1.31912 D19 -1.05183 -0.00037 0.00000 0.00204 0.00202 -1.04981 D20 1.03567 -0.00048 0.00000 0.00248 0.00245 1.03813 D21 -3.14031 -0.00046 0.00000 0.00191 0.00189 -3.13843 D22 3.01439 0.00042 0.00000 -0.00935 -0.00939 3.00501 D23 -1.18129 0.00031 0.00000 -0.00891 -0.00895 -1.19024 D24 0.92591 0.00034 0.00000 -0.00948 -0.00952 0.91639 D25 0.97976 0.00011 0.00000 -0.00731 -0.00725 0.97251 D26 3.06726 -0.00001 0.00000 -0.00687 -0.00681 3.06045 D27 -1.10872 0.00002 0.00000 -0.00744 -0.00738 -1.11610 D28 3.06824 -0.00060 0.00000 0.00853 0.00851 3.07675 D29 -1.12912 -0.00042 0.00000 0.00878 0.00877 -1.12035 D30 0.98210 -0.00043 0.00000 0.00887 0.00885 0.99096 D31 -1.07058 0.00006 0.00000 -0.01077 -0.01066 -1.08124 D32 1.01525 0.00024 0.00000 -0.01052 -0.01041 1.00484 D33 3.12647 0.00023 0.00000 -0.01043 -0.01032 3.11615 D34 0.93159 0.00023 0.00000 -0.00830 -0.00840 0.92319 D35 3.01741 0.00041 0.00000 -0.00805 -0.00814 3.00927 D36 -1.15455 0.00040 0.00000 -0.00796 -0.00806 -1.16261 Item Value Threshold Converged? Maximum Force 0.002777 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.077610 0.001800 NO RMS Displacement 0.021592 0.001200 NO Predicted change in Energy=-2.844993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251454 -1.545396 0.378839 2 6 0 0.133393 -0.089036 0.670518 3 6 0 1.667499 0.100106 0.741149 4 6 0 2.323679 -0.218972 2.088407 5 1 0 3.409452 -0.118415 2.017842 6 1 0 1.983248 0.457697 2.874132 7 1 0 2.113274 -1.241085 2.415618 8 1 0 -1.335259 -1.655689 0.287184 9 1 0 0.200234 -1.891544 -0.554182 10 1 0 0.077819 -2.217970 1.177458 11 1 0 1.898315 1.142013 0.491612 12 1 0 2.130164 -0.505423 -0.044468 13 6 0 -0.606222 0.458170 1.895501 14 1 0 -1.687226 0.426648 1.737086 15 1 0 -0.389579 -0.125654 2.793601 16 1 0 -0.331782 1.497264 2.098329 17 1 0 -0.204124 0.497667 -0.193072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534330 0.000000 3 C 2.553689 1.547334 0.000000 4 C 3.363531 2.612403 1.532152 0.000000 5 H 4.257328 3.542416 2.170737 1.092700 0.000000 6 H 3.902918 2.928617 2.185678 1.091392 1.760453 7 H 3.135764 2.879674 2.191200 1.093642 1.760310 8 H 1.093251 2.181350 3.507914 4.323933 5.279268 9 H 1.092872 2.180227 2.792386 3.780185 4.478658 10 H 1.094792 2.189164 2.844455 3.141610 4.026680 11 H 3.443311 2.159268 1.095953 2.140787 2.490299 12 H 2.633029 2.161406 1.094494 2.160708 2.457534 13 C 2.537795 1.532009 2.574985 3.013314 4.058702 14 H 2.791995 2.172131 3.514640 4.077697 5.133424 15 H 2.804607 2.186853 2.914635 2.804956 3.877434 16 H 3.495838 2.184349 2.791256 3.161810 4.075994 17 H 2.122129 1.097235 2.129271 3.479728 4.280844 6 7 8 9 10 6 H 0.000000 7 H 1.764370 0.000000 8 H 4.708630 4.073636 0.000000 9 H 4.522324 3.592010 1.766710 0.000000 10 H 3.697101 2.574960 1.762254 1.766386 0.000000 11 H 2.480303 3.070368 4.280763 3.630376 3.882534 12 H 3.076916 2.567782 3.666370 2.430179 2.939054 13 C 2.768227 3.248638 2.754375 3.488908 2.853984 14 H 3.842684 4.205418 2.561684 3.766488 3.228401 15 H 2.444810 2.766103 3.085036 3.830653 2.684803 16 H 2.653665 3.684769 3.772046 4.336229 3.849512 17 H 3.767484 3.898571 2.479326 2.449946 3.054919 11 12 13 14 15 11 H 0.000000 12 H 1.747907 0.000000 13 C 2.951483 3.489958 0.000000 14 H 3.862519 4.314529 1.093004 0.000000 15 H 3.484335 3.814180 1.092872 1.762144 0.000000 16 H 2.771476 3.829297 1.093697 1.764637 1.766524 17 H 2.303090 2.545029 2.127295 2.435189 3.056655 16 17 16 H 0.000000 17 H 2.503200 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1461014 3.6701771 2.9322469 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3363086050 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.36D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000807 -0.005088 0.001538 Rot= 1.000000 0.000698 -0.000033 0.000574 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830564284 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047442 -0.000653276 0.002913794 2 6 0.000122542 -0.000392686 -0.004286550 3 6 -0.000657472 0.003929909 0.002243061 4 6 0.000460037 -0.002956804 -0.000994041 5 1 -0.000014880 0.000009494 -0.000005965 6 1 -0.000031167 0.000022851 0.000058256 7 1 0.000006170 0.000015786 0.000055555 8 1 -0.000051207 -0.000015314 -0.000044098 9 1 -0.000000052 0.000016271 0.000023661 10 1 0.000015094 0.000124091 -0.000027620 11 1 -0.000022912 -0.000053722 0.000098438 12 1 0.000033724 -0.000022975 -0.000096038 13 6 -0.000037568 0.000129963 -0.000106296 14 1 0.000012770 -0.000034188 0.000015303 15 1 -0.000017318 -0.000013419 0.000080867 16 1 0.000018688 -0.000038347 0.000052443 17 1 0.000116110 -0.000067633 0.000019230 ------------------------------------------------------------------- Cartesian Forces: Max 0.004286550 RMS 0.001070358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598183 RMS 0.000501798 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 70 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-04 DEPred=-2.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.0735D+00 4.5894D-01 Trust test= 1.00D+00 RLast= 1.53D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00322 0.00375 0.01434 0.03505 Eigenvalues --- 0.04027 0.04362 0.04481 0.04615 0.04682 Eigenvalues --- 0.04947 0.05100 0.05354 0.05392 0.08065 Eigenvalues --- 0.10954 0.12049 0.12341 0.12374 0.12933 Eigenvalues --- 0.13719 0.14827 0.15135 0.15743 0.16211 Eigenvalues --- 0.18555 0.19169 0.22919 0.27097 0.28195 Eigenvalues --- 0.29146 0.30540 0.32822 0.33352 0.33757 Eigenvalues --- 0.33875 0.34059 0.34272 0.34535 0.34631 Eigenvalues --- 0.34821 0.34918 0.35076 0.353551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.48898207D-06 EMin= 3.06401529D-03 Quartic linear search produced a step of 0.02767. Iteration 1 RMS(Cart)= 0.00140656 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89946 -0.00004 -0.00001 0.00004 0.00004 2.89950 R2 2.06595 0.00006 -0.00001 0.00015 0.00015 2.06609 R3 2.06523 -0.00003 0.00001 -0.00010 -0.00010 2.06513 R4 2.06886 -0.00009 -0.00001 -0.00024 -0.00025 2.06861 R5 2.92404 -0.00005 -0.00010 -0.00004 -0.00014 2.92390 R6 2.89508 0.00006 0.00001 -0.00015 -0.00014 2.89494 R7 2.07347 -0.00009 0.00001 -0.00026 -0.00025 2.07322 R8 2.89535 0.00001 -0.00001 0.00000 -0.00000 2.89534 R9 2.07105 -0.00008 0.00001 -0.00018 -0.00017 2.07088 R10 2.06829 0.00010 0.00000 0.00023 0.00023 2.06853 R11 2.06490 -0.00001 -0.00000 -0.00002 -0.00002 2.06488 R12 2.06243 0.00007 -0.00000 0.00023 0.00023 2.06266 R13 2.06668 -0.00000 -0.00001 0.00002 0.00001 2.06669 R14 2.06548 -0.00001 0.00000 -0.00001 -0.00001 2.06547 R15 2.06523 0.00007 -0.00001 0.00023 0.00022 2.06545 R16 2.06679 -0.00002 0.00001 -0.00007 -0.00007 2.06672 A1 1.93944 0.00006 -0.00004 0.00068 0.00064 1.94009 A2 1.93828 -0.00000 0.00002 -0.00028 -0.00026 1.93802 A3 1.94874 -0.00013 0.00005 -0.00097 -0.00092 1.94782 A4 1.88200 -0.00002 -0.00001 0.00004 0.00003 1.88203 A5 1.87271 0.00005 -0.00002 0.00044 0.00042 1.87312 A6 1.87957 0.00005 0.00000 0.00013 0.00013 1.87969 A7 1.95345 0.00020 -0.00016 -0.00087 -0.00104 1.95241 A8 1.94974 -0.00110 0.00080 -0.00013 0.00067 1.95042 A9 1.85538 0.00093 -0.00059 0.00053 -0.00007 1.85532 A10 1.98066 0.00017 -0.00017 0.00083 0.00066 1.98132 A11 1.84995 -0.00002 0.00000 -0.00101 -0.00101 1.84894 A12 1.86485 -0.00005 0.00005 0.00068 0.00073 1.86558 A13 2.02561 0.00008 -0.00006 0.00032 0.00026 2.02586 A14 1.89086 -0.00005 0.00003 -0.00050 -0.00047 1.89038 A15 1.89517 0.00002 -0.00007 0.00042 0.00035 1.89552 A16 1.88389 0.00101 -0.00067 -0.00050 -0.00117 1.88272 A17 1.91231 -0.00106 0.00074 0.00006 0.00081 1.91312 A18 1.84783 0.00001 0.00002 0.00017 0.00020 1.84803 A19 1.92795 -0.00002 0.00002 -0.00008 -0.00006 1.92789 A20 1.95017 -0.00001 0.00001 -0.00033 -0.00032 1.94985 A21 1.95555 0.00008 -0.00004 0.00079 0.00075 1.95630 A22 1.87484 0.00001 -0.00001 -0.00008 -0.00009 1.87475 A23 1.87182 -0.00001 0.00000 0.00010 0.00010 1.87192 A24 1.87973 -0.00005 0.00002 -0.00042 -0.00040 1.87933 A25 1.92974 -0.00002 0.00003 -0.00005 -0.00001 1.92973 A26 1.95043 0.00005 -0.00002 0.00014 0.00012 1.95055 A27 1.94603 0.00004 -0.00003 0.00038 0.00035 1.94638 A28 1.87523 -0.00003 0.00000 -0.00036 -0.00036 1.87488 A29 1.87806 0.00001 0.00000 0.00027 0.00027 1.87833 A30 1.88115 -0.00005 0.00002 -0.00042 -0.00041 1.88074 D1 -3.09703 -0.00037 0.00037 0.00224 0.00261 -3.09442 D2 0.94327 0.00015 0.00007 0.00194 0.00201 0.94528 D3 -1.08483 0.00024 -0.00007 0.00089 0.00083 -1.08400 D4 -1.00210 -0.00036 0.00035 0.00255 0.00290 -0.99921 D5 3.03819 0.00017 0.00005 0.00226 0.00230 3.04049 D6 1.01010 0.00026 -0.00009 0.00121 0.00112 1.01122 D7 1.09598 -0.00039 0.00040 0.00186 0.00226 1.09824 D8 -1.14691 0.00014 0.00010 0.00157 0.00167 -1.14524 D9 3.10819 0.00023 -0.00004 0.00052 0.00048 3.10867 D10 -1.46607 0.00260 0.00000 0.00000 -0.00000 -1.46607 D11 2.69562 0.00126 0.00090 0.00082 0.00172 2.69734 D12 0.69640 0.00126 0.00089 0.00066 0.00155 0.69795 D13 0.76037 0.00139 0.00082 -0.00023 0.00059 0.76096 D14 -1.36112 0.00005 0.00172 0.00059 0.00231 -1.35882 D15 2.92284 0.00005 0.00171 0.00043 0.00214 2.92498 D16 2.80159 0.00140 0.00079 0.00040 0.00120 2.80279 D17 0.68010 0.00006 0.00169 0.00122 0.00292 0.68302 D18 -1.31912 0.00006 0.00168 0.00107 0.00275 -1.31637 D19 -1.04981 -0.00033 0.00006 -0.00122 -0.00117 -1.05098 D20 1.03813 -0.00035 0.00007 -0.00161 -0.00154 1.03658 D21 -3.13843 -0.00036 0.00005 -0.00179 -0.00174 -3.14016 D22 3.00501 0.00020 -0.00026 -0.00060 -0.00087 3.00414 D23 -1.19024 0.00018 -0.00025 -0.00099 -0.00124 -1.19148 D24 0.91639 0.00017 -0.00026 -0.00117 -0.00143 0.91496 D25 0.97251 0.00017 -0.00020 -0.00026 -0.00046 0.97205 D26 3.06045 0.00015 -0.00019 -0.00065 -0.00084 3.05961 D27 -1.11610 0.00014 -0.00020 -0.00083 -0.00103 -1.11714 D28 3.07675 -0.00051 0.00024 0.00117 0.00141 3.07816 D29 -1.12035 -0.00052 0.00024 0.00080 0.00104 -1.11931 D30 0.99096 -0.00053 0.00025 0.00058 0.00083 0.99179 D31 -1.08124 0.00027 -0.00029 0.00035 0.00006 -1.08118 D32 1.00484 0.00026 -0.00029 -0.00002 -0.00031 1.00453 D33 3.11615 0.00025 -0.00029 -0.00024 -0.00052 3.11563 D34 0.92319 0.00028 -0.00023 0.00032 0.00008 0.92327 D35 3.00927 0.00026 -0.00023 -0.00006 -0.00029 3.00898 D36 -1.16261 0.00026 -0.00022 -0.00027 -0.00050 -1.16310 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005113 0.001800 NO RMS Displacement 0.001406 0.001200 NO Predicted change in Energy=-9.333655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251168 -1.545462 0.379267 2 6 0 0.132861 -0.088876 0.671001 3 6 0 1.667005 0.099633 0.740906 4 6 0 2.324064 -0.219794 2.087651 5 1 0 3.409695 -0.118181 2.016618 6 1 0 1.983397 0.456484 2.873776 7 1 0 2.114693 -1.242017 2.415192 8 1 0 -1.334752 -1.656639 0.285178 9 1 0 0.202940 -1.891878 -0.552418 10 1 0 0.077106 -2.216744 1.179203 11 1 0 1.897461 1.141934 0.493080 12 1 0 2.129339 -0.504680 -0.046014 13 6 0 -0.606856 0.458878 1.895585 14 1 0 -1.687803 0.428244 1.736641 15 1 0 -0.391475 -0.125359 2.793864 16 1 0 -0.331475 1.497529 2.099208 17 1 0 -0.203601 0.497309 -0.193182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534350 0.000000 3 C 2.552745 1.547262 0.000000 4 C 3.362706 2.612548 1.532150 0.000000 5 H 4.256755 3.542482 2.170680 1.092687 0.000000 6 H 3.901749 2.928159 2.185539 1.091512 1.760479 7 H 3.135980 2.880902 2.191731 1.093645 1.760369 8 H 1.093329 2.181886 3.507524 4.324392 5.279632 9 H 1.092820 2.180019 2.789676 3.776903 4.475402 10 H 1.094660 2.188423 2.843499 3.140367 4.026336 11 H 3.442624 2.158787 1.095864 2.139848 2.489158 12 H 2.632661 2.161696 1.094619 2.161389 2.458280 13 C 2.538329 1.531934 2.575419 3.014594 4.059597 14 H 2.793188 2.172054 3.514856 4.079000 5.134341 15 H 2.804756 2.186963 2.915922 2.807456 3.879827 16 H 3.496347 2.184506 2.791599 3.162471 4.075990 17 H 2.121997 1.097102 2.128340 3.479300 4.279947 6 7 8 9 10 6 H 0.000000 7 H 1.764212 0.000000 8 H 4.709166 4.075236 0.000000 9 H 4.519252 3.589406 1.766749 0.000000 10 H 3.694817 2.574786 1.762481 1.766319 0.000000 11 H 2.478899 3.070005 4.280472 3.628841 3.881388 12 H 3.077386 2.569322 3.665600 2.427298 2.940064 13 C 2.768804 3.251133 2.756566 3.489204 2.853061 14 H 3.843382 4.208228 2.564785 3.767979 3.228250 15 H 2.446415 2.769693 3.086761 3.830343 2.683391 16 H 2.653746 3.686285 3.774393 4.336451 3.848269 17 H 3.767076 3.899149 2.479480 2.450008 3.054229 11 12 13 14 15 11 H 0.000000 12 H 1.748065 0.000000 13 C 2.950456 3.490704 0.000000 14 H 3.861336 4.314948 1.093000 0.000000 15 H 3.484088 3.816189 1.092989 1.762005 0.000000 16 H 2.770244 3.829677 1.093661 1.764781 1.766327 17 H 2.302381 2.543275 2.127685 2.435538 3.057034 16 17 16 H 0.000000 17 H 2.504366 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1439371 3.6708720 2.9320413 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3347673571 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.36D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000431 -0.000109 0.000115 Rot= 1.000000 0.000021 -0.000055 0.000038 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.830565249 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051445 -0.000577580 0.002964169 2 6 0.000265570 -0.000531281 -0.004455539 3 6 -0.000610424 0.004053798 0.002383420 4 6 0.000428530 -0.002961669 -0.000908159 5 1 -0.000005825 -0.000002726 -0.000000803 6 1 -0.000006199 -0.000004833 0.000004100 7 1 0.000003738 -0.000000207 0.000008063 8 1 -0.000004088 0.000002861 -0.000006233 9 1 -0.000006543 0.000003159 -0.000001436 10 1 -0.000004508 0.000012446 -0.000000338 11 1 0.000005855 -0.000001714 0.000002681 12 1 -0.000009439 -0.000000868 0.000003902 13 6 -0.000021007 0.000024454 -0.000022130 14 1 0.000011486 -0.000011049 0.000002448 15 1 -0.000001304 -0.000003592 0.000015426 16 1 0.000010632 -0.000009213 0.000007560 17 1 -0.000005030 0.000008014 0.000002867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004455539 RMS 0.001098989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002677276 RMS 0.000514923 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 70 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.65D-07 DEPred=-9.33D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.72D-03 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00303 0.00323 0.00369 0.01447 0.03549 Eigenvalues --- 0.04041 0.04353 0.04484 0.04627 0.04686 Eigenvalues --- 0.04946 0.05103 0.05354 0.05391 0.08064 Eigenvalues --- 0.10855 0.12053 0.12290 0.12374 0.12933 Eigenvalues --- 0.13805 0.14806 0.15022 0.15662 0.16127 Eigenvalues --- 0.18543 0.19289 0.22803 0.27181 0.28107 Eigenvalues --- 0.29131 0.30422 0.32949 0.33348 0.33753 Eigenvalues --- 0.33862 0.34064 0.34288 0.34533 0.34632 Eigenvalues --- 0.34735 0.34917 0.35004 0.353511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.99670589D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08527 -0.08527 Iteration 1 RMS(Cart)= 0.00023506 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89950 -0.00001 0.00000 -0.00006 -0.00005 2.89945 R2 2.06609 0.00000 0.00001 -0.00000 0.00001 2.06610 R3 2.06513 -0.00000 -0.00001 0.00000 -0.00001 2.06512 R4 2.06861 -0.00001 -0.00002 -0.00000 -0.00002 2.06858 R5 2.92390 0.00001 -0.00001 0.00002 0.00001 2.92391 R6 2.89494 0.00000 -0.00001 0.00003 0.00001 2.89495 R7 2.07322 0.00000 -0.00002 0.00003 0.00001 2.07323 R8 2.89534 0.00001 -0.00000 0.00002 0.00002 2.89537 R9 2.07088 -0.00000 -0.00001 0.00001 -0.00001 2.07088 R10 2.06853 -0.00001 0.00002 -0.00003 -0.00001 2.06852 R11 2.06488 -0.00001 -0.00000 -0.00002 -0.00002 2.06486 R12 2.06266 0.00000 0.00002 -0.00001 0.00001 2.06267 R13 2.06669 0.00000 0.00000 0.00000 0.00000 2.06669 R14 2.06547 -0.00001 -0.00000 -0.00003 -0.00004 2.06543 R15 2.06545 0.00001 0.00002 0.00003 0.00005 2.06550 R16 2.06672 -0.00000 -0.00001 -0.00001 -0.00002 2.06670 A1 1.94009 -0.00000 0.00005 -0.00008 -0.00002 1.94006 A2 1.93802 0.00000 -0.00002 0.00006 0.00004 1.93805 A3 1.94782 -0.00001 -0.00008 0.00001 -0.00007 1.94774 A4 1.88203 -0.00000 0.00000 -0.00004 -0.00004 1.88199 A5 1.87312 0.00001 0.00004 -0.00001 0.00003 1.87315 A6 1.87969 0.00001 0.00001 0.00006 0.00007 1.87976 A7 1.95241 0.00035 -0.00009 0.00015 0.00006 1.95246 A8 1.95042 -0.00118 0.00006 -0.00006 -0.00000 1.95041 A9 1.85532 0.00091 -0.00001 0.00005 0.00004 1.85535 A10 1.98132 0.00007 0.00006 -0.00006 -0.00000 1.98132 A11 1.84894 0.00001 -0.00009 0.00007 -0.00002 1.84892 A12 1.86558 -0.00004 0.00006 -0.00014 -0.00007 1.86550 A13 2.02586 0.00003 0.00002 0.00011 0.00013 2.02599 A14 1.89038 -0.00003 -0.00004 0.00007 0.00003 1.89042 A15 1.89552 0.00003 0.00003 -0.00012 -0.00009 1.89543 A16 1.88272 0.00107 -0.00010 0.00004 -0.00006 1.88266 A17 1.91312 -0.00108 0.00007 -0.00009 -0.00002 1.91310 A18 1.84803 -0.00000 0.00002 -0.00002 0.00000 1.84803 A19 1.92789 -0.00000 -0.00001 -0.00002 -0.00002 1.92786 A20 1.94985 -0.00000 -0.00003 0.00001 -0.00001 1.94984 A21 1.95630 0.00001 0.00006 0.00002 0.00009 1.95638 A22 1.87475 0.00000 -0.00001 0.00004 0.00003 1.87477 A23 1.87192 -0.00000 0.00001 -0.00001 -0.00001 1.87192 A24 1.87933 -0.00001 -0.00003 -0.00004 -0.00007 1.87926 A25 1.92973 -0.00001 -0.00000 -0.00002 -0.00002 1.92971 A26 1.95055 0.00001 0.00001 0.00001 0.00003 1.95057 A27 1.94638 -0.00000 0.00003 -0.00003 0.00000 1.94639 A28 1.87488 -0.00000 -0.00003 -0.00002 -0.00005 1.87482 A29 1.87833 0.00001 0.00002 0.00011 0.00014 1.87847 A30 1.88074 -0.00001 -0.00003 -0.00005 -0.00009 1.88066 D1 -3.09442 -0.00044 0.00022 0.00019 0.00041 -3.09401 D2 0.94528 0.00016 0.00017 0.00020 0.00037 0.94565 D3 -1.08400 0.00029 0.00007 0.00037 0.00044 -1.08356 D4 -0.99921 -0.00044 0.00025 0.00013 0.00037 -0.99883 D5 3.04049 0.00015 0.00020 0.00014 0.00033 3.04083 D6 1.01122 0.00029 0.00010 0.00031 0.00040 1.01162 D7 1.09824 -0.00044 0.00019 0.00025 0.00044 1.09868 D8 -1.14524 0.00016 0.00014 0.00026 0.00040 -1.14484 D9 3.10867 0.00029 0.00004 0.00043 0.00047 3.10914 D10 -1.46607 0.00268 -0.00000 0.00000 0.00000 -1.46607 D11 2.69734 0.00128 0.00015 -0.00018 -0.00003 2.69731 D12 0.69795 0.00128 0.00013 -0.00013 -0.00000 0.69795 D13 0.76096 0.00142 0.00005 -0.00001 0.00004 0.76100 D14 -1.35882 0.00002 0.00020 -0.00019 0.00001 -1.35881 D15 2.92498 0.00002 0.00018 -0.00015 0.00004 2.92501 D16 2.80279 0.00141 0.00010 -0.00016 -0.00006 2.80273 D17 0.68302 0.00001 0.00025 -0.00035 -0.00010 0.68292 D18 -1.31637 0.00001 0.00023 -0.00030 -0.00007 -1.31644 D19 -1.05098 -0.00030 -0.00010 0.00007 -0.00003 -1.05101 D20 1.03658 -0.00030 -0.00013 0.00004 -0.00009 1.03649 D21 -3.14016 -0.00031 -0.00015 -0.00004 -0.00018 -3.14035 D22 3.00414 0.00017 -0.00007 -0.00002 -0.00010 3.00405 D23 -1.19148 0.00016 -0.00011 -0.00006 -0.00016 -1.19164 D24 0.91496 0.00016 -0.00012 -0.00013 -0.00026 0.91470 D25 0.97205 0.00014 -0.00004 0.00001 -0.00003 0.97202 D26 3.05961 0.00014 -0.00007 -0.00002 -0.00009 3.05952 D27 -1.11714 0.00013 -0.00009 -0.00009 -0.00018 -1.11732 D28 3.07816 -0.00054 0.00012 0.00021 0.00033 3.07849 D29 -1.11931 -0.00054 0.00009 0.00026 0.00034 -1.11897 D30 0.99179 -0.00055 0.00007 0.00023 0.00030 0.99209 D31 -1.08118 0.00027 0.00001 0.00041 0.00042 -1.08076 D32 1.00453 0.00027 -0.00003 0.00045 0.00043 1.00496 D33 3.11563 0.00027 -0.00004 0.00043 0.00038 3.11602 D34 0.92327 0.00028 0.00001 0.00037 0.00038 0.92365 D35 3.00898 0.00028 -0.00002 0.00041 0.00039 3.00937 D36 -1.16310 0.00028 -0.00004 0.00039 0.00034 -1.16276 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.415138D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5473 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5319 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0915 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.093 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.1587 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0402 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6017 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8323 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3221 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6985 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8647 -DE/DX = 0.0004 ! ! A8 A(1,2,13) 111.7507 -DE/DX = -0.0012 ! ! A9 A(1,2,17) 106.3017 -DE/DX = 0.0009 ! ! A10 A(3,2,13) 113.5215 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 105.9366 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.8898 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.0735 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.311 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6053 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.8718 -DE/DX = 0.0011 ! ! A17 A(4,3,12) 109.6135 -DE/DX = -0.0011 ! ! A18 A(11,3,12) 105.8842 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4597 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7184 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0875 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4151 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2533 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6779 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.5653 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.7582 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.5196 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4226 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.6206 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7587 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.2974 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) 54.1605 -DE/DX = 0.0002 ! ! D3 D(8,1,2,17) -62.1085 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -57.2504 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 174.2075 -DE/DX = 0.0002 ! ! D6 D(9,1,2,17) 57.9385 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 62.9247 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -65.6175 -DE/DX = 0.0002 ! ! D9 D(10,1,2,17) 178.1136 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -83.9998 -DE/DX = 0.0027 ! ! D11 D(1,2,3,11) 154.5462 -DE/DX = 0.0013 ! ! D12 D(1,2,3,12) 39.9895 -DE/DX = 0.0013 ! ! D13 D(13,2,3,4) 43.5996 -DE/DX = 0.0014 ! ! D14 D(13,2,3,11) -77.8544 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 167.5888 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 160.5881 -DE/DX = 0.0014 ! ! D17 D(17,2,3,11) 39.1341 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -75.4226 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -60.2167 -DE/DX = -0.0003 ! ! D20 D(1,2,13,15) 59.3919 -DE/DX = -0.0003 ! ! D21 D(1,2,13,16) -179.9182 -DE/DX = -0.0003 ! ! D22 D(3,2,13,14) 172.1248 -DE/DX = 0.0002 ! ! D23 D(3,2,13,15) -68.2666 -DE/DX = 0.0002 ! ! D24 D(3,2,13,16) 52.4233 -DE/DX = 0.0002 ! ! D25 D(17,2,13,14) 55.6943 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 175.3029 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -64.0071 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 176.3656 -DE/DX = -0.0005 ! ! D29 D(2,3,4,6) -64.132 -DE/DX = -0.0005 ! ! D30 D(2,3,4,7) 56.8251 -DE/DX = -0.0005 ! ! D31 D(11,3,4,5) -61.9469 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 57.5555 -DE/DX = 0.0003 ! ! D33 D(11,3,4,7) 178.5126 -DE/DX = 0.0003 ! ! D34 D(12,3,4,5) 52.8995 -DE/DX = 0.0003 ! ! D35 D(12,3,4,6) 172.4019 -DE/DX = 0.0003 ! ! D36 D(12,3,4,7) -66.6409 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00938460 RMS(Int)= 0.00631129 Iteration 2 RMS(Cart)= 0.00005091 RMS(Int)= 0.00631120 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00631120 Iteration 1 RMS(Cart)= 0.00628904 RMS(Int)= 0.00422923 Iteration 2 RMS(Cart)= 0.00421433 RMS(Int)= 0.00467323 Iteration 3 RMS(Cart)= 0.00282367 RMS(Int)= 0.00537709 Iteration 4 RMS(Cart)= 0.00189176 RMS(Int)= 0.00596990 Iteration 5 RMS(Cart)= 0.00126737 RMS(Int)= 0.00640611 Iteration 6 RMS(Cart)= 0.00084904 RMS(Int)= 0.00671232 Iteration 7 RMS(Cart)= 0.00056878 RMS(Int)= 0.00692286 Iteration 8 RMS(Cart)= 0.00038103 RMS(Int)= 0.00706610 Iteration 9 RMS(Cart)= 0.00025525 RMS(Int)= 0.00716299 Iteration 10 RMS(Cart)= 0.00017099 RMS(Int)= 0.00722829 Iteration 11 RMS(Cart)= 0.00011455 RMS(Int)= 0.00727220 Iteration 12 RMS(Cart)= 0.00007674 RMS(Int)= 0.00730170 Iteration 13 RMS(Cart)= 0.00005141 RMS(Int)= 0.00732149 Iteration 14 RMS(Cart)= 0.00003444 RMS(Int)= 0.00733477 Iteration 15 RMS(Cart)= 0.00002307 RMS(Int)= 0.00734367 Iteration 16 RMS(Cart)= 0.00001545 RMS(Int)= 0.00734963 Iteration 17 RMS(Cart)= 0.00001035 RMS(Int)= 0.00735363 Iteration 18 RMS(Cart)= 0.00000694 RMS(Int)= 0.00735631 Iteration 19 RMS(Cart)= 0.00000465 RMS(Int)= 0.00735810 Iteration 20 RMS(Cart)= 0.00000311 RMS(Int)= 0.00735930 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.00736011 Iteration 22 RMS(Cart)= 0.00000140 RMS(Int)= 0.00736065 Iteration 23 RMS(Cart)= 0.00000094 RMS(Int)= 0.00736101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245637 -1.540405 0.406021 2 6 0 0.137924 -0.076525 0.659427 3 6 0 1.669793 0.125235 0.741523 4 6 0 2.326737 -0.240899 2.076475 5 1 0 3.412484 -0.138484 2.008594 6 1 0 1.987239 0.408712 2.885344 7 1 0 2.115984 -1.273424 2.369144 8 1 0 -1.329237 -1.654435 0.315510 9 1 0 0.208024 -1.910854 -0.516618 10 1 0 0.083398 -2.190394 1.223069 11 1 0 1.891984 1.170659 0.499368 12 1 0 2.144189 -0.471534 -0.043980 13 6 0 -0.617851 0.459621 1.879358 14 1 0 -1.697095 0.415312 1.712329 15 1 0 -0.401668 -0.123324 2.778312 16 1 0 -0.357289 1.501347 2.086749 17 1 0 -0.197548 0.509774 -0.205069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534365 0.000000 3 C 2.560428 1.547278 0.000000 4 C 3.331102 2.612651 1.532229 0.000000 5 H 4.232668 3.542151 2.170711 1.092678 0.000000 6 H 3.864173 2.934302 2.185657 1.091568 1.760522 7 H 3.082595 2.875486 2.191914 1.093700 1.760397 8 H 1.093336 2.181889 3.513245 4.297118 5.258189 9 H 1.092842 2.180082 2.804523 3.741901 4.448208 10 H 1.094677 2.188403 2.847925 3.092152 3.988759 11 H 3.453695 2.158197 1.095865 2.160735 2.510685 12 H 2.656361 2.162385 1.094623 2.140758 2.435684 13 C 2.511846 1.531953 2.576780 3.033180 4.076522 14 H 2.763693 2.172051 3.516041 4.093219 5.148035 15 H 2.767712 2.187013 2.915689 2.819679 3.891073 16 H 3.477006 2.184529 2.795063 3.199925 4.111732 17 H 2.139854 1.097106 2.128584 3.484389 4.284025 6 7 8 9 10 6 H 0.000000 7 H 1.764261 0.000000 8 H 4.675428 4.028912 0.000000 9 H 4.485458 3.517706 1.766737 0.000000 10 H 3.625344 2.507136 1.762513 1.766404 0.000000 11 H 2.506495 3.085415 4.288499 3.655636 3.884766 12 H 3.062744 2.543028 3.686892 2.458406 2.967616 13 C 2.793044 3.273712 2.724137 3.470147 2.818696 14 H 3.866566 4.221707 2.523940 3.742824 3.193625 15 H 2.449774 2.797985 3.044680 3.797835 2.631891 16 H 2.707105 3.727759 3.747123 4.328997 3.816950 17 H 3.786048 3.893431 2.497103 2.474064 3.067477 11 12 13 14 15 11 H 0.000000 12 H 1.748037 0.000000 13 C 2.951138 3.492154 0.000000 14 H 3.863070 4.315852 1.092991 0.000000 15 H 3.482645 3.816801 1.093014 1.761983 0.000000 16 H 2.772789 3.832709 1.093662 1.764864 1.766292 17 H 2.301987 2.544139 2.126971 2.435977 3.056639 16 17 16 H 0.000000 17 H 2.502232 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1636956 3.6581321 2.9569538 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4546822050 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.40D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.001396 0.004032 -0.002999 Rot= 1.000000 0.000377 -0.000001 0.000253 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.830803996 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001496247 -0.000301290 -0.000724924 2 6 -0.001136587 -0.001464826 -0.000346143 3 6 -0.000513971 -0.000601249 0.001007889 4 6 -0.000135787 0.000234957 0.000100432 5 1 -0.000034005 0.000042372 0.000016830 6 1 0.000150982 -0.000075505 0.000448375 7 1 -0.000144174 0.000254205 -0.000446373 8 1 0.000155829 0.000152735 -0.000049261 9 1 -0.000061969 -0.000563832 -0.000162427 10 1 -0.000006602 0.000479227 -0.000092579 11 1 0.000778833 -0.000194342 0.001952317 12 1 -0.001090606 0.000694625 -0.001899000 13 6 0.000840623 0.002802076 0.000562233 14 1 0.000099649 0.000018233 -0.000052182 15 1 0.000098350 -0.000023056 -0.000101185 16 1 -0.000165579 0.000228101 0.000383704 17 1 -0.000331232 -0.001682431 -0.000597707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802076 RMS 0.000785376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002907571 RMS 0.000702559 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 71 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00323 0.00369 0.01443 0.03559 Eigenvalues --- 0.04028 0.04344 0.04468 0.04625 0.04686 Eigenvalues --- 0.04949 0.05100 0.05348 0.05396 0.08070 Eigenvalues --- 0.10870 0.12052 0.12289 0.12376 0.12932 Eigenvalues --- 0.13799 0.14803 0.15024 0.15662 0.16133 Eigenvalues --- 0.18547 0.19286 0.22790 0.27179 0.28101 Eigenvalues --- 0.29138 0.30420 0.32949 0.33348 0.33747 Eigenvalues --- 0.33862 0.34064 0.34289 0.34533 0.34631 Eigenvalues --- 0.34739 0.34922 0.35005 0.353491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.47318702D-04 EMin= 3.02538000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02210461 RMS(Int)= 0.00028951 Iteration 2 RMS(Cart)= 0.00031307 RMS(Int)= 0.00006338 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006338 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89953 -0.00000 0.00000 -0.00076 -0.00076 2.89877 R2 2.06610 -0.00017 0.00000 -0.00004 -0.00004 2.06606 R3 2.06517 0.00030 0.00000 0.00012 0.00012 2.06529 R4 2.06864 -0.00036 0.00000 -0.00069 -0.00069 2.06796 R5 2.92393 -0.00087 0.00000 -0.00298 -0.00298 2.92095 R6 2.89497 0.00126 0.00000 0.00061 0.00061 2.89558 R7 2.07323 -0.00033 0.00000 0.00028 0.00028 2.07351 R8 2.89549 -0.00007 0.00000 -0.00001 -0.00001 2.89548 R9 2.07088 -0.00046 0.00000 0.00009 0.00009 2.07097 R10 2.06854 0.00051 0.00000 0.00035 0.00035 2.06888 R11 2.06486 -0.00003 0.00000 -0.00021 -0.00021 2.06465 R12 2.06276 0.00024 0.00000 0.00017 0.00017 2.06293 R13 2.06679 -0.00033 0.00000 -0.00045 -0.00045 2.06634 R14 2.06545 -0.00009 0.00000 -0.00031 -0.00031 2.06515 R15 2.06550 -0.00005 0.00000 0.00037 0.00037 2.06586 R16 2.06672 0.00025 0.00000 0.00000 0.00000 2.06672 A1 1.94006 -0.00023 0.00000 -0.00133 -0.00133 1.93873 A2 1.93806 0.00087 0.00000 0.00124 0.00124 1.93930 A3 1.94775 -0.00059 0.00000 0.00039 0.00039 1.94814 A4 1.88197 -0.00023 0.00000 -0.00075 -0.00075 1.88122 A5 1.87314 0.00028 0.00000 -0.00032 -0.00032 1.87282 A6 1.87977 -0.00010 0.00000 0.00075 0.00075 1.88052 A7 1.96131 -0.00124 0.00000 -0.00544 -0.00556 1.95575 A8 1.91994 0.00291 0.00000 0.02864 0.02870 1.94863 A9 1.87893 -0.00082 0.00000 -0.02032 -0.02039 1.85854 A10 1.98290 -0.00177 0.00000 -0.00577 -0.00584 1.97707 A11 1.84924 0.00121 0.00000 -0.00066 -0.00078 1.84845 A12 1.86461 -0.00032 0.00000 0.00126 0.00140 1.86601 A13 2.02589 -0.00012 0.00000 0.00055 0.00041 2.02630 A14 1.88957 0.00113 0.00000 0.00104 0.00088 1.89045 A15 1.89643 -0.00123 0.00000 -0.00331 -0.00348 1.89295 A16 1.91086 -0.00108 0.00000 -0.02494 -0.02491 1.88595 A17 1.88506 0.00129 0.00000 0.02626 0.02630 1.91137 A18 1.84798 0.00000 0.00000 0.00056 0.00075 1.84873 A19 1.92784 0.00000 0.00000 0.00011 0.00011 1.92795 A20 1.94986 0.00073 0.00000 0.00027 0.00027 1.95013 A21 1.95639 -0.00073 0.00000 0.00021 0.00021 1.95660 A22 1.87476 -0.00024 0.00000 -0.00027 -0.00027 1.87449 A23 1.87191 0.00024 0.00000 -0.00006 -0.00006 1.87185 A24 1.87927 0.00000 0.00000 -0.00029 -0.00029 1.87898 A25 1.92971 -0.00015 0.00000 0.00102 0.00102 1.93073 A26 1.95057 -0.00028 0.00000 -0.00041 -0.00041 1.95016 A27 1.94639 0.00064 0.00000 -0.00080 -0.00080 1.94559 A28 1.87482 0.00014 0.00000 -0.00075 -0.00075 1.87408 A29 1.87847 -0.00019 0.00000 0.00153 0.00153 1.88000 A30 1.88066 -0.00017 0.00000 -0.00056 -0.00056 1.88010 D1 -3.10564 -0.00050 0.00000 0.01879 0.01876 -3.08688 D2 0.94965 0.00049 0.00000 0.00777 0.00768 0.95733 D3 -1.07596 -0.00023 0.00000 0.00242 0.00254 -1.07343 D4 -1.01048 -0.00036 0.00000 0.01778 0.01775 -0.99273 D5 3.04481 0.00063 0.00000 0.00675 0.00667 3.05148 D6 1.01920 -0.00009 0.00000 0.00141 0.00152 1.02072 D7 1.08706 -0.00030 0.00000 0.01983 0.01980 1.10687 D8 -1.14083 0.00069 0.00000 0.00881 0.00872 -1.13211 D9 3.11674 -0.00002 0.00000 0.00347 0.00358 3.12032 D10 -1.39627 -0.00043 0.00000 0.00000 0.00001 -1.39626 D11 2.73070 0.00019 0.00000 0.03184 0.03187 2.76257 D12 0.73132 0.00023 0.00000 0.03235 0.03233 0.76365 D13 0.79779 0.00106 0.00000 0.02984 0.02980 0.82759 D14 -1.35842 0.00167 0.00000 0.06168 0.06165 -1.29677 D15 2.92538 0.00171 0.00000 0.06219 0.06212 2.98750 D16 2.83949 0.00048 0.00000 0.02782 0.02785 2.86734 D17 0.68328 0.00110 0.00000 0.05966 0.05971 0.74299 D18 -1.31610 0.00114 0.00000 0.06017 0.06017 -1.25593 D19 -1.05895 -0.00029 0.00000 0.00342 0.00340 -1.05555 D20 1.02855 -0.00040 0.00000 0.00289 0.00287 1.03142 D21 3.13489 -0.00037 0.00000 0.00133 0.00132 3.13620 D22 3.00837 0.00038 0.00000 -0.00826 -0.00830 3.00007 D23 -1.18732 0.00027 0.00000 -0.00879 -0.00882 -1.19615 D24 0.91902 0.00030 0.00000 -0.01034 -0.01038 0.90864 D25 0.97565 0.00008 0.00000 -0.00505 -0.00500 0.97066 D26 3.06315 -0.00003 0.00000 -0.00558 -0.00552 3.05762 D27 -1.11370 -0.00000 0.00000 -0.00713 -0.00708 -1.12077 D28 3.06435 -0.00050 0.00000 0.01450 0.01451 3.07886 D29 -1.13314 -0.00033 0.00000 0.01441 0.01442 -1.11872 D30 0.97796 -0.00033 0.00000 0.01437 0.01438 0.99234 D31 -1.07373 0.00004 0.00000 -0.00395 -0.00385 -1.07758 D32 1.01196 0.00021 0.00000 -0.00404 -0.00394 1.00802 D33 3.12306 0.00021 0.00000 -0.00408 -0.00398 3.11908 D34 0.93075 0.00018 0.00000 -0.00211 -0.00222 0.92853 D35 3.01645 0.00035 0.00000 -0.00220 -0.00231 3.01414 D36 -1.15564 0.00035 0.00000 -0.00224 -0.00235 -1.15799 Item Value Threshold Converged? Maximum Force 0.002722 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.079131 0.001800 NO RMS Displacement 0.022107 0.001200 NO Predicted change in Energy=-2.800468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239122 -1.550738 0.405885 2 6 0 0.131904 -0.085591 0.668039 3 6 0 1.661825 0.120974 0.744602 4 6 0 2.326678 -0.252060 2.073709 5 1 0 3.410401 -0.131006 2.005927 6 1 0 1.978012 0.381045 2.891832 7 1 0 2.133364 -1.291413 2.353055 8 1 0 -1.320768 -1.669571 0.299810 9 1 0 0.228542 -1.917214 -0.511408 10 1 0 0.080867 -2.200667 1.226082 11 1 0 1.877479 1.176038 0.541242 12 1 0 2.128931 -0.443332 -0.069015 13 6 0 -0.616750 0.478976 1.879917 14 1 0 -1.696756 0.439725 1.717677 15 1 0 -0.402293 -0.089149 2.788953 16 1 0 -0.346076 1.521880 2.067499 17 1 0 -0.204805 0.482482 -0.208251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533962 0.000000 3 C 2.554006 1.545700 0.000000 4 C 3.324384 2.611638 1.532223 0.000000 5 H 4.230223 3.541264 2.170703 1.092568 0.000000 6 H 3.850636 2.927647 2.185910 1.091657 1.760330 7 H 3.080163 2.880820 2.191873 1.093462 1.760076 8 H 1.093312 2.180559 3.507100 4.296501 5.259466 9 H 1.092905 2.180660 2.790354 3.722600 4.433029 10 H 1.094315 2.188050 2.849784 3.091797 3.997180 11 H 3.454509 2.157503 1.095912 2.142358 2.490685 12 H 2.656981 2.158551 1.094807 2.160313 2.458678 13 C 2.536752 1.532275 2.570799 3.039035 4.075034 14 H 2.794180 2.172946 3.511202 4.097968 5.147026 15 H 2.800336 2.187157 2.912748 2.825844 3.892495 16 H 3.494765 2.184243 2.782850 3.207883 4.104502 17 H 2.124223 1.097253 2.126717 3.486445 4.283534 6 7 8 9 10 6 H 0.000000 7 H 1.763953 0.000000 8 H 4.669642 4.036068 0.000000 9 H 4.463708 3.496444 1.766285 0.000000 10 H 3.610972 2.511882 1.761995 1.766643 0.000000 11 H 2.483423 3.071882 4.287723 3.659956 3.885738 12 H 3.077172 2.566258 3.679689 2.445306 2.993337 13 C 2.786817 3.304733 2.758375 3.489223 2.845111 14 H 3.858238 4.250925 2.569211 3.772368 3.220758 15 H 2.428481 2.839895 3.088230 3.825201 2.671052 16 H 2.717059 3.760822 3.776256 4.336856 3.840263 17 H 3.792821 3.895385 2.476859 2.457283 3.055849 11 12 13 14 15 11 H 0.000000 12 H 1.748714 0.000000 13 C 2.915326 3.491095 0.000000 14 H 3.834229 4.313692 1.092829 0.000000 15 H 3.442421 3.834125 1.093208 1.761526 0.000000 16 H 2.719056 3.814761 1.093664 1.765721 1.766089 17 H 2.319196 2.514526 2.128416 2.436584 3.057612 16 17 16 H 0.000000 17 H 2.505862 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1089180 3.6781651 2.9509079 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4026910857 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.60D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001334 -0.005094 0.001671 Rot= 1.000000 0.000703 -0.000116 0.000619 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831081313 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087431 -0.000437696 0.002390643 2 6 0.000191678 -0.000145687 -0.003496730 3 6 -0.000505543 0.003049979 0.001943596 4 6 0.000206501 -0.002366855 -0.000808355 5 1 0.000044355 0.000023507 0.000003176 6 1 0.000014812 0.000023951 -0.000006331 7 1 -0.000015526 -0.000008661 -0.000058024 8 1 0.000004448 -0.000005904 0.000013737 9 1 0.000052276 -0.000007100 0.000009708 10 1 0.000013904 -0.000041119 -0.000008625 11 1 -0.000027685 -0.000016722 0.000031944 12 1 0.000095780 0.000026910 -0.000030667 13 6 0.000137276 -0.000135711 0.000158439 14 1 -0.000095190 0.000078182 0.000001057 15 1 0.000001441 0.000011159 -0.000087578 16 1 -0.000078501 0.000039598 -0.000034633 17 1 0.000047405 -0.000087832 -0.000021357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003496730 RMS 0.000862768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002149184 RMS 0.000416167 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 71 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-04 DEPred=-2.80D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.0735D+00 4.6040D-01 Trust test= 9.90D-01 RLast= 1.53D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00323 0.00369 0.01452 0.03548 Eigenvalues --- 0.04037 0.04352 0.04475 0.04624 0.04687 Eigenvalues --- 0.04945 0.05104 0.05343 0.05391 0.08066 Eigenvalues --- 0.10964 0.12058 0.12293 0.12379 0.12934 Eigenvalues --- 0.13807 0.14794 0.15065 0.15612 0.16104 Eigenvalues --- 0.18543 0.19352 0.22826 0.27091 0.28099 Eigenvalues --- 0.29104 0.30426 0.32924 0.33348 0.33754 Eigenvalues --- 0.33862 0.34066 0.34283 0.34532 0.34629 Eigenvalues --- 0.34733 0.34925 0.35003 0.353461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.53666522D-06 EMin= 3.02616085D-03 Quartic linear search produced a step of 0.01445. Iteration 1 RMS(Cart)= 0.00108994 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89877 0.00006 -0.00001 0.00044 0.00043 2.89920 R2 2.06606 -0.00001 -0.00000 -0.00000 -0.00000 2.06606 R3 2.06529 0.00002 0.00000 0.00004 0.00004 2.06533 R4 2.06796 0.00002 -0.00001 0.00005 0.00004 2.06800 R5 2.92095 -0.00003 -0.00004 -0.00002 -0.00007 2.92088 R6 2.89558 0.00004 0.00001 -0.00011 -0.00010 2.89548 R7 2.07351 -0.00004 0.00000 -0.00012 -0.00012 2.07339 R8 2.89548 -0.00008 -0.00000 -0.00010 -0.00010 2.89538 R9 2.07097 -0.00003 0.00000 -0.00003 -0.00003 2.07094 R10 2.06888 0.00005 0.00001 0.00003 0.00003 2.06892 R11 2.06465 0.00005 -0.00000 0.00014 0.00014 2.06480 R12 2.06293 0.00001 0.00000 -0.00003 -0.00002 2.06291 R13 2.06634 -0.00000 -0.00001 0.00002 0.00002 2.06636 R14 2.06515 0.00009 -0.00000 0.00028 0.00028 2.06542 R15 2.06586 -0.00008 0.00001 -0.00028 -0.00027 2.06559 R16 2.06672 0.00001 0.00000 0.00006 0.00006 2.06678 A1 1.93873 0.00001 -0.00002 0.00025 0.00023 1.93896 A2 1.93930 -0.00003 0.00002 -0.00039 -0.00037 1.93893 A3 1.94814 0.00004 0.00001 0.00025 0.00025 1.94839 A4 1.88122 0.00002 -0.00001 0.00026 0.00025 1.88148 A5 1.87282 -0.00002 -0.00000 -0.00003 -0.00004 1.87278 A6 1.88052 -0.00003 0.00001 -0.00033 -0.00032 1.88020 A7 1.95575 0.00016 -0.00008 -0.00086 -0.00094 1.95481 A8 1.94863 -0.00092 0.00041 -0.00021 0.00021 1.94884 A9 1.85854 0.00074 -0.00029 -0.00036 -0.00065 1.85789 A10 1.97707 0.00012 -0.00008 0.00070 0.00061 1.97768 A11 1.84845 0.00002 -0.00001 -0.00007 -0.00009 1.84837 A12 1.86601 -0.00003 0.00002 0.00084 0.00086 1.86687 A13 2.02630 -0.00021 0.00001 -0.00112 -0.00112 2.02518 A14 1.89045 0.00001 0.00001 -0.00030 -0.00029 1.89017 A15 1.89295 0.00018 -0.00005 0.00129 0.00124 1.89418 A16 1.88595 0.00095 -0.00036 0.00006 -0.00030 1.88565 A17 1.91137 -0.00084 0.00038 0.00008 0.00046 1.91183 A18 1.84873 -0.00005 0.00001 0.00006 0.00007 1.84880 A19 1.92795 0.00001 0.00000 0.00021 0.00021 1.92817 A20 1.95013 0.00000 0.00000 -0.00009 -0.00008 1.95005 A21 1.95660 -0.00008 0.00000 -0.00046 -0.00045 1.95615 A22 1.87449 -0.00001 -0.00000 -0.00012 -0.00012 1.87437 A23 1.87185 0.00003 -0.00000 0.00010 0.00010 1.87194 A24 1.87898 0.00005 -0.00000 0.00037 0.00037 1.87935 A25 1.93073 0.00006 0.00001 0.00016 0.00018 1.93090 A26 1.95016 -0.00005 -0.00001 -0.00016 -0.00016 1.95000 A27 1.94559 0.00002 -0.00001 0.00016 0.00015 1.94574 A28 1.87408 0.00001 -0.00001 0.00028 0.00027 1.87435 A29 1.88000 -0.00008 0.00002 -0.00099 -0.00097 1.87903 A30 1.88010 0.00004 -0.00001 0.00052 0.00051 1.88061 D1 -3.08688 -0.00033 0.00027 0.00113 0.00140 -3.08548 D2 0.95733 0.00013 0.00011 0.00106 0.00117 0.95850 D3 -1.07343 0.00021 0.00004 0.00038 0.00042 -1.07301 D4 -0.99273 -0.00031 0.00026 0.00136 0.00162 -0.99111 D5 3.05148 0.00015 0.00010 0.00130 0.00140 3.05287 D6 1.02072 0.00022 0.00002 0.00062 0.00064 1.02136 D7 1.10687 -0.00034 0.00029 0.00084 0.00113 1.10800 D8 -1.13211 0.00012 0.00013 0.00078 0.00090 -1.13121 D9 3.12032 0.00019 0.00005 0.00010 0.00015 3.12047 D10 -1.39626 0.00215 0.00000 0.00000 -0.00000 -1.39626 D11 2.76257 0.00105 0.00046 0.00092 0.00138 2.76395 D12 0.76365 0.00101 0.00047 0.00034 0.00081 0.76446 D13 0.82759 0.00113 0.00043 -0.00043 -0.00001 0.82759 D14 -1.29677 0.00003 0.00089 0.00049 0.00138 -1.29539 D15 2.98750 -0.00001 0.00090 -0.00010 0.00080 2.98830 D16 2.86734 0.00118 0.00040 0.00091 0.00131 2.86866 D17 0.74299 0.00008 0.00086 0.00183 0.00270 0.74568 D18 -1.25593 0.00004 0.00087 0.00125 0.00212 -1.25381 D19 -1.05555 -0.00030 0.00005 -0.00015 -0.00010 -1.05565 D20 1.03142 -0.00028 0.00004 0.00021 0.00026 1.03168 D21 3.13620 -0.00025 0.00002 0.00089 0.00091 3.13711 D22 3.00007 0.00015 -0.00012 0.00063 0.00051 3.00058 D23 -1.19615 0.00018 -0.00013 0.00099 0.00086 -1.19528 D24 0.90864 0.00020 -0.00015 0.00166 0.00151 0.91015 D25 0.97066 0.00008 -0.00007 -0.00019 -0.00026 0.97039 D26 3.05762 0.00010 -0.00008 0.00017 0.00009 3.05771 D27 -1.12077 0.00013 -0.00010 0.00084 0.00074 -1.12004 D28 3.07886 -0.00040 0.00021 0.00102 0.00123 3.08009 D29 -1.11872 -0.00041 0.00021 0.00096 0.00117 -1.11755 D30 0.99234 -0.00040 0.00021 0.00105 0.00126 0.99360 D31 -1.07758 0.00020 -0.00006 -0.00009 -0.00014 -1.07773 D32 1.00802 0.00019 -0.00006 -0.00015 -0.00021 1.00782 D33 3.11908 0.00020 -0.00006 -0.00005 -0.00011 3.11897 D34 0.92853 0.00021 -0.00003 0.00006 0.00003 0.92856 D35 3.01414 0.00021 -0.00003 0.00000 -0.00003 3.01410 D36 -1.15799 0.00022 -0.00003 0.00010 0.00006 -1.15793 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003356 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-8.092049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238575 -1.550671 0.406476 2 6 0 0.131854 -0.085087 0.668370 3 6 0 1.661871 0.120880 0.743892 4 6 0 2.325926 -0.252792 2.073157 5 1 0 3.409753 -0.131428 2.006394 6 1 0 1.976517 0.379761 2.891373 7 1 0 2.132500 -1.292462 2.351279 8 1 0 -1.320065 -1.670113 0.299524 9 1 0 0.230314 -1.917094 -0.510237 10 1 0 0.081079 -2.200437 1.226963 11 1 0 1.877383 1.176182 0.541707 12 1 0 2.129370 -0.442567 -0.070117 13 6 0 -0.616549 0.479522 1.880315 14 1 0 -1.696769 0.439985 1.718586 15 1 0 -0.401273 -0.088139 2.789273 16 1 0 -0.346977 1.522890 2.067086 17 1 0 -0.204925 0.481952 -0.208486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534191 0.000000 3 C 2.553356 1.545665 0.000000 4 C 3.322496 2.610652 1.532170 0.000000 5 H 4.228982 3.540774 2.170866 1.092643 0.000000 6 H 3.848105 2.925852 2.185794 1.091644 1.760303 7 H 3.077487 2.879674 2.191511 1.093471 1.760205 8 H 1.093310 2.180922 3.506717 4.295093 5.258530 9 H 1.092925 2.180610 2.788464 3.719599 4.430673 10 H 1.094337 2.188449 2.849697 3.090098 3.996046 11 H 3.454170 2.157247 1.095895 2.142077 2.490644 12 H 2.657480 2.159451 1.094824 2.160619 2.459286 13 C 2.537075 1.532221 2.571241 3.038360 4.074342 14 H 2.794758 2.173135 3.511741 4.097284 5.146447 15 H 2.800570 2.186884 2.912703 2.824455 3.890847 16 H 3.495161 2.184325 2.784232 3.208971 4.105298 17 H 2.123880 1.097192 2.126576 3.485821 4.283436 6 7 8 9 10 6 H 0.000000 7 H 1.764188 0.000000 8 H 4.667668 4.033922 0.000000 9 H 4.460462 3.492384 1.766462 0.000000 10 H 3.608375 2.509349 1.761985 1.766470 0.000000 11 H 2.482951 3.071455 4.287624 3.658931 3.885594 12 H 3.077339 2.566221 3.679960 2.444248 2.994665 13 C 2.784993 3.304392 2.759487 3.489367 2.845301 14 H 3.856435 4.250291 2.570633 3.773211 3.220911 15 H 2.425539 2.839408 3.089607 3.825016 2.671195 16 H 2.717503 3.762284 3.777094 4.336974 3.840860 17 H 3.791868 3.894162 2.476489 2.456809 3.055737 11 12 13 14 15 11 H 0.000000 12 H 1.748763 0.000000 13 C 2.914944 3.492063 0.000000 14 H 3.834266 4.314823 1.092975 0.000000 15 H 3.441269 3.834826 1.093064 1.761703 0.000000 16 H 2.719332 3.816144 1.093694 1.765240 1.766329 17 H 2.319644 2.514521 2.128974 2.437410 3.057796 16 17 16 H 0.000000 17 H 2.506383 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1060165 3.6805288 2.9522678 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4136903634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.60D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000153 0.000125 0.000110 Rot= 1.000000 0.000009 -0.000043 0.000041 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831082133 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091214 -0.000413812 0.002421146 2 6 0.000237368 -0.000447831 -0.003728705 3 6 -0.000542906 0.003264701 0.002164163 4 6 0.000346209 -0.002405122 -0.000849422 5 1 0.000004453 0.000004509 0.000001430 6 1 0.000010836 0.000004846 -0.000003856 7 1 0.000004804 0.000010408 -0.000011498 8 1 0.000006127 -0.000000592 0.000005901 9 1 0.000010257 -0.000002201 0.000004693 10 1 0.000005573 -0.000010508 0.000000462 11 1 0.000000514 0.000001464 -0.000007623 12 1 0.000005557 -0.000001531 -0.000005114 13 6 0.000028744 -0.000016801 0.000022376 14 1 -0.000005755 0.000006612 -0.000002062 15 1 -0.000005729 0.000003089 -0.000013104 16 1 -0.000008160 0.000006394 -0.000005886 17 1 -0.000006677 -0.000003624 0.000007100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728705 RMS 0.000912520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194019 RMS 0.000421952 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 71 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.20D-07 DEPred=-8.09D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.84D-03 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00302 0.00323 0.00369 0.01470 0.03555 Eigenvalues --- 0.04076 0.04363 0.04478 0.04644 0.04683 Eigenvalues --- 0.04929 0.05100 0.05135 0.05400 0.08086 Eigenvalues --- 0.10902 0.12062 0.12297 0.12385 0.12907 Eigenvalues --- 0.13820 0.14790 0.15046 0.15576 0.16092 Eigenvalues --- 0.18524 0.19443 0.22968 0.27367 0.28088 Eigenvalues --- 0.28938 0.30494 0.32885 0.33348 0.33754 Eigenvalues --- 0.33868 0.34064 0.34286 0.34535 0.34590 Eigenvalues --- 0.34661 0.34911 0.34956 0.353501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.59410864D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00758 -0.00758 Iteration 1 RMS(Cart)= 0.00007230 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89920 0.00001 0.00000 0.00003 0.00003 2.89923 R2 2.06606 -0.00001 -0.00000 -0.00002 -0.00002 2.06603 R3 2.06533 0.00000 0.00000 0.00000 0.00001 2.06533 R4 2.06800 0.00001 0.00000 0.00003 0.00003 2.06803 R5 2.92088 0.00001 -0.00000 0.00003 0.00003 2.92092 R6 2.89548 -0.00001 -0.00000 -0.00002 -0.00002 2.89546 R7 2.07339 -0.00001 -0.00000 -0.00002 -0.00002 2.07337 R8 2.89538 -0.00001 -0.00000 -0.00004 -0.00004 2.89534 R9 2.07094 0.00000 -0.00000 0.00001 0.00001 2.07095 R10 2.06892 0.00001 0.00000 0.00002 0.00002 2.06894 R11 2.06480 0.00000 0.00000 0.00002 0.00002 2.06481 R12 2.06291 -0.00000 -0.00000 -0.00001 -0.00001 2.06290 R13 2.06636 -0.00001 0.00000 -0.00004 -0.00004 2.06632 R14 2.06542 0.00001 0.00000 0.00002 0.00003 2.06545 R15 2.06559 -0.00001 -0.00000 -0.00004 -0.00004 2.06555 R16 2.06678 0.00000 0.00000 0.00001 0.00001 2.06679 A1 1.93896 0.00000 0.00000 0.00005 0.00005 1.93901 A2 1.93893 -0.00000 -0.00000 -0.00003 -0.00004 1.93889 A3 1.94839 0.00001 0.00000 0.00002 0.00002 1.94841 A4 1.88148 0.00001 0.00000 0.00008 0.00009 1.88156 A5 1.87278 -0.00000 -0.00000 -0.00001 -0.00001 1.87277 A6 1.88020 -0.00001 -0.00000 -0.00011 -0.00011 1.88009 A7 1.95481 0.00028 -0.00001 -0.00000 -0.00001 1.95479 A8 1.94884 -0.00095 0.00000 0.00004 0.00005 1.94888 A9 1.85789 0.00074 -0.00000 -0.00002 -0.00002 1.85786 A10 1.97768 0.00005 0.00000 -0.00005 -0.00005 1.97763 A11 1.84837 0.00002 -0.00000 0.00006 0.00006 1.84843 A12 1.86687 -0.00004 0.00001 -0.00003 -0.00002 1.86685 A13 2.02518 0.00002 -0.00001 0.00007 0.00006 2.02524 A14 1.89017 -0.00003 -0.00000 -0.00000 -0.00000 1.89016 A15 1.89418 0.00003 0.00001 -0.00002 -0.00001 1.89417 A16 1.88565 0.00089 -0.00000 0.00006 0.00006 1.88571 A17 1.91183 -0.00089 0.00000 -0.00005 -0.00005 1.91178 A18 1.84880 -0.00001 0.00000 -0.00007 -0.00007 1.84874 A19 1.92817 0.00000 0.00000 -0.00004 -0.00004 1.92813 A20 1.95005 0.00000 -0.00000 0.00004 0.00004 1.95009 A21 1.95615 -0.00001 -0.00000 -0.00002 -0.00002 1.95612 A22 1.87437 -0.00001 -0.00000 -0.00008 -0.00008 1.87428 A23 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A24 1.87935 0.00001 0.00000 0.00010 0.00010 1.87945 A25 1.93090 -0.00000 0.00000 -0.00002 -0.00002 1.93088 A26 1.95000 0.00000 -0.00000 0.00004 0.00004 1.95004 A27 1.94574 -0.00000 0.00000 -0.00002 -0.00002 1.94572 A28 1.87435 0.00000 0.00000 0.00001 0.00001 1.87435 A29 1.87903 -0.00001 -0.00001 -0.00010 -0.00011 1.87893 A30 1.88061 0.00001 0.00000 0.00009 0.00009 1.88071 D1 -3.08548 -0.00037 0.00001 0.00001 0.00002 -3.08546 D2 0.95850 0.00013 0.00001 0.00005 0.00006 0.95856 D3 -1.07301 0.00024 0.00000 0.00007 0.00007 -1.07293 D4 -0.99111 -0.00036 0.00001 0.00012 0.00014 -0.99097 D5 3.05287 0.00013 0.00001 0.00016 0.00017 3.05305 D6 1.02136 0.00024 0.00000 0.00019 0.00019 1.02156 D7 1.10800 -0.00037 0.00001 -0.00002 -0.00001 1.10798 D8 -1.13121 0.00013 0.00001 0.00002 0.00003 -1.13118 D9 3.12047 0.00023 0.00000 0.00004 0.00004 3.12051 D10 -1.39626 0.00219 -0.00000 0.00000 -0.00000 -1.39626 D11 2.76395 0.00104 0.00001 -0.00013 -0.00012 2.76384 D12 0.76446 0.00105 0.00001 -0.00004 -0.00003 0.76443 D13 0.82759 0.00116 -0.00000 0.00001 0.00001 0.82760 D14 -1.29539 0.00001 0.00001 -0.00012 -0.00010 -1.29549 D15 2.98830 0.00002 0.00001 -0.00003 -0.00002 2.98828 D16 2.86866 0.00116 0.00001 -0.00001 -0.00000 2.86865 D17 0.74568 0.00000 0.00002 -0.00014 -0.00012 0.74556 D18 -1.25381 0.00001 0.00002 -0.00005 -0.00004 -1.25385 D19 -1.05565 -0.00025 -0.00000 -0.00003 -0.00003 -1.05567 D20 1.03168 -0.00025 0.00000 -0.00001 -0.00000 1.03167 D21 3.13711 -0.00024 0.00001 0.00013 0.00013 3.13724 D22 3.00058 0.00013 0.00000 -0.00001 -0.00001 3.00057 D23 -1.19528 0.00013 0.00001 0.00001 0.00001 -1.19527 D24 0.91015 0.00014 0.00001 0.00014 0.00015 0.91030 D25 0.97039 0.00011 -0.00000 -0.00004 -0.00004 0.97035 D26 3.05771 0.00011 0.00000 -0.00002 -0.00002 3.05769 D27 -1.12004 0.00012 0.00001 0.00011 0.00012 -1.11992 D28 3.08009 -0.00044 0.00001 -0.00006 -0.00005 3.08004 D29 -1.11755 -0.00045 0.00001 -0.00017 -0.00016 -1.11771 D30 0.99360 -0.00044 0.00001 -0.00002 -0.00001 0.99359 D31 -1.07773 0.00022 -0.00000 0.00003 0.00003 -1.07770 D32 1.00782 0.00021 -0.00000 -0.00007 -0.00008 1.00774 D33 3.11897 0.00022 -0.00000 0.00007 0.00007 3.11904 D34 0.92856 0.00023 0.00000 -0.00004 -0.00004 0.92852 D35 3.01410 0.00022 -0.00000 -0.00015 -0.00015 3.01396 D36 -1.15793 0.00023 0.00000 -0.00000 -0.00000 -1.15793 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.774835D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5457 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5322 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0931 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.0941 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0923 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6347 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8006 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3026 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7275 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0021 -DE/DX = 0.0003 ! ! A8 A(1,2,13) 111.6602 -DE/DX = -0.001 ! ! A9 A(1,2,17) 106.449 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 113.3126 -DE/DX = 0.0 ! ! A11 A(3,2,17) 105.9036 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.9637 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.0345 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.2985 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.5286 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.0399 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 109.5398 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.9285 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4758 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7295 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0789 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3933 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2544 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6788 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.6325 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.7269 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.4826 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3922 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.6607 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7511 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.785 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) 54.9181 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -61.4787 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -56.7864 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 174.9167 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 58.5199 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 63.4835 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -64.8135 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 178.7897 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -79.9998 -DE/DX = 0.0022 ! ! D11 D(1,2,3,11) 158.3628 -DE/DX = 0.001 ! ! D12 D(1,2,3,12) 43.8002 -DE/DX = 0.001 ! ! D13 D(13,2,3,4) 47.4171 -DE/DX = 0.0012 ! ! D14 D(13,2,3,11) -74.2202 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 171.2171 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 164.3618 -DE/DX = 0.0012 ! ! D17 D(17,2,3,11) 42.7245 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -71.8382 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -60.4842 -DE/DX = -0.0003 ! ! D20 D(1,2,13,15) 59.1106 -DE/DX = -0.0003 ! ! D21 D(1,2,13,16) 179.7432 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 171.9204 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -68.4848 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 52.1478 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 55.5993 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 175.1941 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -64.1733 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 176.4761 -DE/DX = -0.0004 ! ! D29 D(2,3,4,6) -64.031 -DE/DX = -0.0004 ! ! D30 D(2,3,4,7) 56.9291 -DE/DX = -0.0004 ! ! D31 D(11,3,4,5) -61.7492 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 57.7437 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) 178.7038 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 53.2025 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 172.6954 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -66.3445 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00940509 RMS(Int)= 0.00631107 Iteration 2 RMS(Cart)= 0.00005042 RMS(Int)= 0.00631098 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00631098 Iteration 1 RMS(Cart)= 0.00630175 RMS(Int)= 0.00422884 Iteration 2 RMS(Cart)= 0.00422229 RMS(Int)= 0.00467283 Iteration 3 RMS(Cart)= 0.00282871 RMS(Int)= 0.00537662 Iteration 4 RMS(Cart)= 0.00189498 RMS(Int)= 0.00596933 Iteration 5 RMS(Cart)= 0.00126944 RMS(Int)= 0.00640543 Iteration 6 RMS(Cart)= 0.00085037 RMS(Int)= 0.00671155 Iteration 7 RMS(Cart)= 0.00056965 RMS(Int)= 0.00692202 Iteration 8 RMS(Cart)= 0.00038159 RMS(Int)= 0.00706521 Iteration 9 RMS(Cart)= 0.00025562 RMS(Int)= 0.00716205 Iteration 10 RMS(Cart)= 0.00017123 RMS(Int)= 0.00722732 Iteration 11 RMS(Cart)= 0.00011470 RMS(Int)= 0.00727122 Iteration 12 RMS(Cart)= 0.00007684 RMS(Int)= 0.00730070 Iteration 13 RMS(Cart)= 0.00005147 RMS(Int)= 0.00732048 Iteration 14 RMS(Cart)= 0.00003448 RMS(Int)= 0.00733375 Iteration 15 RMS(Cart)= 0.00002310 RMS(Int)= 0.00734264 Iteration 16 RMS(Cart)= 0.00001547 RMS(Int)= 0.00734860 Iteration 17 RMS(Cart)= 0.00001036 RMS(Int)= 0.00735259 Iteration 18 RMS(Cart)= 0.00000694 RMS(Int)= 0.00735527 Iteration 19 RMS(Cart)= 0.00000465 RMS(Int)= 0.00735706 Iteration 20 RMS(Cart)= 0.00000312 RMS(Int)= 0.00735826 Iteration 21 RMS(Cart)= 0.00000209 RMS(Int)= 0.00735907 Iteration 22 RMS(Cart)= 0.00000140 RMS(Int)= 0.00735961 Iteration 23 RMS(Cart)= 0.00000094 RMS(Int)= 0.00735997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233190 -1.545061 0.433341 2 6 0 0.137063 -0.073079 0.657193 3 6 0 1.664601 0.145903 0.745730 4 6 0 2.328913 -0.273689 2.061146 5 1 0 3.412896 -0.151836 1.997730 6 1 0 1.981166 0.331394 2.900629 7 1 0 2.134016 -1.321927 2.303966 8 1 0 -1.314646 -1.667419 0.329498 9 1 0 0.235870 -1.935062 -0.473538 10 1 0 0.086555 -2.173367 1.270400 11 1 0 1.871547 1.204010 0.549278 12 1 0 2.144413 -0.409843 -0.066435 13 6 0 -0.627879 0.479802 1.864214 14 1 0 -1.706239 0.426742 1.694002 15 1 0 -0.412432 -0.086605 2.773886 16 1 0 -0.373232 1.526258 2.054695 17 1 0 -0.197990 0.494159 -0.220182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534251 0.000000 3 C 2.560968 1.545692 0.000000 4 C 3.290973 2.610658 1.532217 0.000000 5 H 4.205036 3.540385 2.170873 1.092653 0.000000 6 H 3.809457 2.932119 2.185912 1.091689 1.760281 7 H 3.025341 2.873900 2.191569 1.093503 1.760236 8 H 1.093299 2.181000 3.512449 4.268092 5.237332 9 H 1.092954 2.180664 2.803267 3.683152 4.402336 10 H 1.094383 2.188557 2.853861 3.043390 3.959816 11 H 3.464209 2.156626 1.095905 2.162989 2.512387 12 H 2.681695 2.160208 1.094845 2.139901 2.436472 13 C 2.510626 1.532225 2.572540 3.057638 4.092024 14 H 2.765348 2.173145 3.512927 4.111916 5.160674 15 H 2.763580 2.186897 2.912309 2.838657 3.903820 16 H 3.475831 2.184329 2.787747 3.246758 4.141740 17 H 2.141669 1.097181 2.126855 3.489883 4.286600 6 7 8 9 10 6 H 0.000000 7 H 1.764324 0.000000 8 H 4.633395 3.988879 0.000000 9 H 4.423561 3.419565 1.766522 0.000000 10 H 3.538506 2.446488 1.762000 1.766467 0.000000 11 H 2.510443 3.086774 4.294791 3.684476 3.887529 12 H 3.062605 2.539844 3.701803 2.476805 3.021907 13 C 2.811281 3.326811 2.727189 3.470262 2.811109 14 H 3.880979 4.263503 2.529966 3.748085 3.186552 15 H 2.433126 2.869014 3.047621 3.792473 2.619930 16 H 2.772453 3.802708 3.749952 4.329400 3.809691 17 H 3.809813 3.886868 2.494291 2.480632 3.068956 11 12 13 14 15 11 H 0.000000 12 H 1.748736 0.000000 13 C 2.915590 3.493490 0.000000 14 H 3.836025 4.315847 1.092999 0.000000 15 H 3.439641 3.835278 1.093041 1.761707 0.000000 16 H 2.721976 3.819190 1.093709 1.765204 1.766381 17 H 2.319254 2.515493 2.128314 2.437922 3.057404 16 17 16 H 0.000000 17 H 2.504198 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1316007 3.6668194 2.9758208 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5358527368 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.58D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.001274 0.003880 -0.002713 Rot= 1.000000 0.000373 -0.000021 0.000241 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.831217258 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001468620 -0.000231939 -0.001258766 2 6 -0.001208706 -0.001346017 0.000391345 3 6 -0.000350804 -0.001332473 0.000575891 4 6 -0.000175514 0.000748860 0.000324949 5 1 -0.000033147 0.000054116 0.000021346 6 1 0.000153892 -0.000097410 0.000450954 7 1 -0.000123082 0.000294967 -0.000443935 8 1 0.000153346 0.000155806 -0.000058941 9 1 -0.000054039 -0.000574596 -0.000152302 10 1 -0.000020779 0.000481297 -0.000110570 11 1 0.000791081 -0.000276342 0.001920527 12 1 -0.001089148 0.000765355 -0.001854611 13 6 0.000808008 0.002817572 0.000519205 14 1 0.000095597 0.000015777 -0.000052186 15 1 0.000108301 -0.000016309 -0.000096072 16 1 -0.000187597 0.000229016 0.000370964 17 1 -0.000336028 -0.001687680 -0.000547797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817572 RMS 0.000808335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003079688 RMS 0.000712284 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 72 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00302 0.00323 0.00369 0.01466 0.03568 Eigenvalues --- 0.04060 0.04353 0.04463 0.04641 0.04683 Eigenvalues --- 0.04932 0.05098 0.05131 0.05405 0.08093 Eigenvalues --- 0.10912 0.12062 0.12298 0.12386 0.12912 Eigenvalues --- 0.13807 0.14787 0.15047 0.15575 0.16097 Eigenvalues --- 0.18529 0.19435 0.22952 0.27363 0.28084 Eigenvalues --- 0.28943 0.30490 0.32884 0.33348 0.33748 Eigenvalues --- 0.33868 0.34064 0.34287 0.34538 0.34590 Eigenvalues --- 0.34661 0.34911 0.34962 0.353491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.37803671D-04 EMin= 3.01721412D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02241514 RMS(Int)= 0.00028715 Iteration 2 RMS(Cart)= 0.00031267 RMS(Int)= 0.00006187 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006187 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89931 0.00002 0.00000 -0.00020 -0.00020 2.89911 R2 2.06604 -0.00016 0.00000 -0.00020 -0.00020 2.06584 R3 2.06538 0.00031 0.00000 0.00023 0.00023 2.06561 R4 2.06808 -0.00037 0.00000 -0.00048 -0.00048 2.06761 R5 2.92094 -0.00074 0.00000 -0.00236 -0.00236 2.91858 R6 2.89549 0.00127 0.00000 0.00058 0.00058 2.89607 R7 2.07337 -0.00033 0.00000 -0.00003 -0.00003 2.07334 R8 2.89547 -0.00005 0.00000 -0.00037 -0.00037 2.89510 R9 2.07096 -0.00046 0.00000 0.00008 0.00008 2.07104 R10 2.06896 0.00051 0.00000 0.00061 0.00061 2.06957 R11 2.06481 -0.00003 0.00000 0.00004 0.00004 2.06486 R12 2.06299 0.00024 0.00000 0.00013 0.00013 2.06313 R13 2.06642 -0.00036 0.00000 -0.00079 -0.00079 2.06563 R14 2.06547 -0.00009 0.00000 0.00010 0.00010 2.06557 R15 2.06555 -0.00005 0.00000 -0.00014 -0.00014 2.06541 R16 2.06681 0.00024 0.00000 0.00009 0.00009 2.06690 A1 1.93900 -0.00024 0.00000 -0.00090 -0.00090 1.93810 A2 1.93890 0.00087 0.00000 0.00090 0.00090 1.93980 A3 1.94842 -0.00059 0.00000 0.00072 0.00072 1.94914 A4 1.88155 -0.00023 0.00000 -0.00008 -0.00008 1.88147 A5 1.87276 0.00028 0.00000 -0.00042 -0.00042 1.87235 A6 1.88010 -0.00010 0.00000 -0.00027 -0.00027 1.87983 A7 1.96359 -0.00123 0.00000 -0.00574 -0.00585 1.95774 A8 1.91840 0.00308 0.00000 0.02842 0.02848 1.94688 A9 1.88141 -0.00100 0.00000 -0.02044 -0.02050 1.86091 A10 1.97918 -0.00179 0.00000 -0.00577 -0.00582 1.97336 A11 1.84871 0.00120 0.00000 -0.00021 -0.00034 1.84837 A12 1.86600 -0.00031 0.00000 0.00156 0.00170 1.86770 A13 2.02511 0.00004 0.00000 0.00083 0.00069 2.02581 A14 1.88929 0.00107 0.00000 0.00063 0.00048 1.88977 A15 1.89515 -0.00126 0.00000 -0.00263 -0.00280 1.89235 A16 1.91391 -0.00132 0.00000 -0.02418 -0.02415 1.88976 A17 1.88371 0.00143 0.00000 0.02547 0.02551 1.90922 A18 1.84872 0.00002 0.00000 0.00002 0.00019 1.84892 A19 1.92811 -0.00000 0.00000 -0.00022 -0.00022 1.92789 A20 1.95011 0.00074 0.00000 0.00077 0.00077 1.95088 A21 1.95614 -0.00072 0.00000 -0.00035 -0.00035 1.95578 A22 1.87426 -0.00025 0.00000 -0.00099 -0.00099 1.87327 A23 1.87194 0.00024 0.00000 -0.00001 -0.00001 1.87193 A24 1.87946 -0.00000 0.00000 0.00076 0.00076 1.88023 A25 1.93088 -0.00015 0.00000 0.00102 0.00102 1.93190 A26 1.95004 -0.00028 0.00000 -0.00029 -0.00029 1.94975 A27 1.94572 0.00065 0.00000 -0.00073 -0.00073 1.94500 A28 1.87435 0.00014 0.00000 -0.00044 -0.00044 1.87392 A29 1.87893 -0.00020 0.00000 -0.00003 -0.00003 1.87890 A30 1.88070 -0.00017 0.00000 0.00047 0.00047 1.88117 D1 -3.09714 -0.00042 0.00000 0.01955 0.01952 -3.07762 D2 0.96256 0.00046 0.00000 0.00896 0.00887 0.97143 D3 -1.06529 -0.00026 0.00000 0.00334 0.00346 -1.06183 D4 -1.00267 -0.00028 0.00000 0.01945 0.01942 -0.98325 D5 3.05703 0.00059 0.00000 0.00885 0.00877 3.06580 D6 1.02918 -0.00013 0.00000 0.00324 0.00336 1.03254 D7 1.09631 -0.00022 0.00000 0.02021 0.02018 1.11649 D8 -1.12718 0.00066 0.00000 0.00962 0.00953 -1.11765 D9 3.12816 -0.00006 0.00000 0.00400 0.00412 3.13228 D10 -1.32645 -0.00092 0.00000 0.00000 0.00001 -1.32645 D11 2.79726 -0.00006 0.00000 0.03097 0.03100 2.82825 D12 0.79781 0.00001 0.00000 0.03197 0.03196 0.82977 D13 0.86437 0.00079 0.00000 0.02926 0.02922 0.89359 D14 -1.29511 0.00165 0.00000 0.06024 0.06021 -1.23490 D15 2.98863 0.00172 0.00000 0.06124 0.06117 3.04980 D16 2.90541 0.00021 0.00000 0.02791 0.02795 2.93335 D17 0.74593 0.00107 0.00000 0.05889 0.05893 0.80487 D18 -1.25351 0.00114 0.00000 0.05989 0.05990 -1.19362 D19 -1.06356 -0.00020 0.00000 0.00532 0.00530 -1.05826 D20 1.02378 -0.00031 0.00000 0.00527 0.00524 1.02903 D21 3.12935 -0.00028 0.00000 0.00516 0.00514 3.13449 D22 3.00485 0.00034 0.00000 -0.00562 -0.00566 2.99919 D23 -1.19099 0.00022 0.00000 -0.00568 -0.00572 -1.19671 D24 0.91458 0.00026 0.00000 -0.00579 -0.00583 0.90875 D25 0.97396 0.00005 0.00000 -0.00316 -0.00310 0.97086 D26 3.06130 -0.00006 0.00000 -0.00322 -0.00316 3.05814 D27 -1.11631 -0.00003 0.00000 -0.00332 -0.00327 -1.11958 D28 3.06591 -0.00039 0.00000 0.01664 0.01665 3.08256 D29 -1.13186 -0.00022 0.00000 0.01575 0.01576 -1.11610 D30 0.97948 -0.00021 0.00000 0.01703 0.01704 0.99652 D31 -1.07064 0.00000 0.00000 -0.00159 -0.00149 -1.07213 D32 1.01477 0.00017 0.00000 -0.00247 -0.00238 1.01239 D33 3.12610 0.00018 0.00000 -0.00119 -0.00110 3.12501 D34 0.93558 0.00011 0.00000 -0.00034 -0.00044 0.93514 D35 3.02100 0.00028 0.00000 -0.00123 -0.00133 3.01966 D36 -1.15085 0.00029 0.00000 0.00006 -0.00005 -1.15090 Item Value Threshold Converged? Maximum Force 0.002680 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.078933 0.001800 NO RMS Displacement 0.022413 0.001200 NO Predicted change in Energy=-2.751323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227235 -1.555033 0.433386 2 6 0 0.130831 -0.081513 0.666035 3 6 0 1.656852 0.141315 0.749210 4 6 0 2.329201 -0.285194 2.058072 5 1 0 3.410835 -0.143353 1.995730 6 1 0 1.972585 0.301879 2.906665 7 1 0 2.153074 -1.339773 2.285391 8 1 0 -1.306281 -1.682547 0.313088 9 1 0 0.257314 -1.941070 -0.467169 10 1 0 0.082617 -2.183751 1.273520 11 1 0 1.857691 1.207033 0.591048 12 1 0 2.129174 -0.381347 -0.089318 13 6 0 -0.626995 0.499415 1.864737 14 1 0 -1.706435 0.449795 1.700089 15 1 0 -0.411621 -0.050549 2.784373 16 1 0 -0.365043 1.547866 2.033373 17 1 0 -0.205133 0.467209 -0.222674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534144 0.000000 3 C 2.554824 1.544445 0.000000 4 C 3.284427 2.609997 1.532019 0.000000 5 H 4.203488 3.539822 2.170554 1.092674 0.000000 6 H 3.795317 2.925656 2.186339 1.091760 1.759715 7 H 3.023595 2.880104 2.190825 1.093084 1.759911 8 H 1.093194 2.180178 3.506684 4.267821 5.239427 9 H 1.093075 2.181308 2.788299 3.662170 4.386611 10 H 1.094130 2.188783 2.856406 3.044205 3.970120 11 H 3.464214 2.155926 1.095950 2.145046 2.491773 12 H 2.683919 2.157275 1.095168 2.158828 2.459008 13 C 2.535611 1.532534 2.566825 3.064650 4.090768 14 H 2.794978 2.174190 3.508708 4.117611 5.160008 15 H 2.797250 2.186908 2.908141 2.845115 3.904068 16 H 3.493842 2.184120 2.777682 3.258783 4.137498 17 H 2.126115 1.097165 2.125500 3.491527 4.285945 6 7 8 9 10 6 H 0.000000 7 H 1.764534 0.000000 8 H 4.627694 3.996825 0.000000 9 H 4.399515 3.395888 1.766483 0.000000 10 H 3.523847 2.454175 1.761441 1.766186 0.000000 11 H 2.488892 3.073153 4.293909 3.686677 3.887683 12 H 3.076886 2.560937 3.695593 2.465638 3.048670 13 C 2.807570 3.359813 2.762246 3.489377 2.837687 14 H 3.874647 4.294292 2.575030 3.777506 3.212200 15 H 2.413214 2.913545 3.093717 3.820218 2.660357 16 H 2.789197 3.839646 3.779005 4.337363 3.834416 17 H 3.816091 3.888022 2.474070 2.464436 3.057612 11 12 13 14 15 11 H 0.000000 12 H 1.749157 0.000000 13 C 2.880394 3.491495 0.000000 14 H 3.808724 4.313313 1.093052 0.000000 15 H 3.397347 3.850087 1.092967 1.761408 0.000000 16 H 2.671520 3.801157 1.093758 1.765268 1.766664 17 H 2.337675 2.487332 2.129856 2.439514 3.058274 16 17 16 H 0.000000 17 H 2.506619 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0772653 3.6866123 2.9681141 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4686507391 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001534 -0.004657 0.001905 Rot= 1.000000 0.000664 -0.000152 0.000672 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831489954 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073780 -0.000300937 0.001872253 2 6 0.000190873 -0.000348153 -0.002662853 3 6 -0.000419893 0.002316072 0.001437239 4 6 0.000365721 -0.001631906 -0.000727744 5 1 -0.000013908 -0.000007922 -0.000005868 6 1 -0.000065256 -0.000032266 0.000023279 7 1 -0.000014365 -0.000052803 0.000030996 8 1 -0.000026130 0.000014553 -0.000036161 9 1 -0.000025314 0.000012180 -0.000016019 10 1 -0.000023724 0.000059241 0.000005338 11 1 0.000018770 -0.000035349 0.000067013 12 1 -0.000001696 0.000030681 0.000021175 13 6 -0.000126180 0.000066242 -0.000068234 14 1 0.000013184 -0.000019632 0.000018330 15 1 0.000032099 -0.000010085 0.000054809 16 1 0.000012094 -0.000037460 0.000025156 17 1 0.000009946 -0.000022458 -0.000038710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662853 RMS 0.000654421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001617906 RMS 0.000312788 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 72 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-04 DEPred=-2.75D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.0735D+00 4.5591D-01 Trust test= 9.91D-01 RLast= 1.52D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00324 0.00369 0.01478 0.03556 Eigenvalues --- 0.04071 0.04361 0.04473 0.04641 0.04681 Eigenvalues --- 0.04933 0.05101 0.05133 0.05402 0.08089 Eigenvalues --- 0.10870 0.12064 0.12321 0.12396 0.12940 Eigenvalues --- 0.13824 0.14787 0.15043 0.15571 0.16101 Eigenvalues --- 0.18504 0.19495 0.22999 0.27300 0.28114 Eigenvalues --- 0.28942 0.30493 0.32885 0.33348 0.33752 Eigenvalues --- 0.33863 0.34066 0.34285 0.34531 0.34595 Eigenvalues --- 0.34661 0.34910 0.34957 0.353561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15379905D-06 EMin= 3.01161549D-03 Quartic linear search produced a step of 0.01557. Iteration 1 RMS(Cart)= 0.00169411 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89911 -0.00007 -0.00000 -0.00008 -0.00008 2.89903 R2 2.06584 0.00003 -0.00000 0.00009 0.00009 2.06592 R3 2.06561 -0.00000 0.00000 -0.00003 -0.00003 2.06558 R4 2.06761 -0.00004 -0.00001 -0.00011 -0.00012 2.06749 R5 2.91858 0.00000 -0.00004 0.00006 0.00003 2.91860 R6 2.89607 0.00006 0.00001 0.00002 0.00003 2.89610 R7 2.07334 0.00002 -0.00000 0.00006 0.00006 2.07340 R8 2.89510 0.00002 -0.00001 0.00017 0.00016 2.89526 R9 2.07104 -0.00004 0.00000 -0.00011 -0.00011 2.07093 R10 2.06957 -0.00003 0.00001 -0.00015 -0.00014 2.06943 R11 2.06486 -0.00001 0.00000 -0.00007 -0.00006 2.06479 R12 2.06313 0.00002 0.00000 0.00005 0.00005 2.06318 R13 2.06563 0.00006 -0.00001 0.00021 0.00019 2.06582 R14 2.06557 -0.00001 0.00000 -0.00008 -0.00008 2.06549 R15 2.06541 0.00006 -0.00000 0.00015 0.00015 2.06556 R16 2.06690 -0.00003 0.00000 -0.00007 -0.00006 2.06684 A1 1.93810 -0.00002 -0.00001 -0.00015 -0.00016 1.93793 A2 1.93980 0.00001 0.00001 0.00003 0.00005 1.93985 A3 1.94914 -0.00005 0.00001 -0.00027 -0.00025 1.94889 A4 1.88147 -0.00001 -0.00000 -0.00022 -0.00023 1.88124 A5 1.87235 0.00003 -0.00001 0.00017 0.00016 1.87251 A6 1.87983 0.00004 -0.00000 0.00046 0.00046 1.88029 A7 1.95774 0.00014 -0.00009 -0.00040 -0.00049 1.95724 A8 1.94688 -0.00073 0.00044 -0.00047 -0.00002 1.94686 A9 1.86091 0.00057 -0.00032 -0.00003 -0.00035 1.86056 A10 1.97336 0.00012 -0.00009 0.00077 0.00068 1.97404 A11 1.84837 -0.00000 -0.00001 -0.00015 -0.00016 1.84821 A12 1.86770 -0.00003 0.00003 0.00028 0.00031 1.86801 A13 2.02581 -0.00012 0.00001 -0.00050 -0.00049 2.02532 A14 1.88977 0.00003 0.00001 0.00005 0.00005 1.88982 A15 1.89235 0.00008 -0.00004 0.00056 0.00051 1.89287 A16 1.88976 0.00065 -0.00038 -0.00045 -0.00082 1.88894 A17 1.90922 -0.00062 0.00040 0.00014 0.00053 1.90975 A18 1.84892 -0.00002 0.00000 0.00027 0.00027 1.84919 A19 1.92789 0.00001 -0.00000 0.00025 0.00025 1.92814 A20 1.95088 -0.00002 0.00001 -0.00027 -0.00026 1.95062 A21 1.95578 0.00001 -0.00001 0.00005 0.00005 1.95583 A22 1.87327 0.00003 -0.00002 0.00041 0.00040 1.87367 A23 1.87193 -0.00000 -0.00000 0.00005 0.00005 1.87198 A24 1.88023 -0.00003 0.00001 -0.00048 -0.00047 1.87976 A25 1.93190 0.00001 0.00002 0.00003 0.00004 1.93194 A26 1.94975 -0.00001 -0.00000 -0.00014 -0.00014 1.94960 A27 1.94500 0.00001 -0.00001 0.00017 0.00015 1.94515 A28 1.87392 -0.00000 -0.00001 0.00005 0.00004 1.87396 A29 1.87890 0.00001 -0.00000 0.00026 0.00026 1.87916 A30 1.88117 -0.00002 0.00001 -0.00035 -0.00035 1.88083 D1 -3.07762 -0.00023 0.00030 0.00283 0.00313 -3.07448 D2 0.97143 0.00009 0.00014 0.00250 0.00263 0.97406 D3 -1.06183 0.00018 0.00005 0.00242 0.00248 -1.05935 D4 -0.98325 -0.00025 0.00030 0.00247 0.00277 -0.98048 D5 3.06580 0.00007 0.00014 0.00213 0.00227 3.06806 D6 1.03254 0.00016 0.00005 0.00206 0.00211 1.03465 D7 1.11649 -0.00022 0.00031 0.00290 0.00321 1.11970 D8 -1.11765 0.00010 0.00015 0.00256 0.00271 -1.11494 D9 3.13228 0.00018 0.00006 0.00249 0.00255 3.13484 D10 -1.32645 0.00162 0.00000 0.00000 -0.00000 -1.32645 D11 2.82825 0.00082 0.00048 0.00090 0.00138 2.82963 D12 0.82977 0.00078 0.00050 0.00027 0.00077 0.83054 D13 0.89359 0.00084 0.00045 -0.00033 0.00012 0.89371 D14 -1.23490 0.00004 0.00094 0.00056 0.00150 -1.23340 D15 3.04980 -0.00000 0.00095 -0.00006 0.00089 3.05070 D16 2.93335 0.00087 0.00044 0.00033 0.00076 2.93412 D17 0.80487 0.00007 0.00092 0.00123 0.00215 0.80701 D18 -1.19362 0.00003 0.00093 0.00060 0.00154 -1.19208 D19 -1.05826 -0.00019 0.00008 0.00117 0.00125 -1.05700 D20 1.02903 -0.00019 0.00008 0.00116 0.00124 1.03026 D21 3.13449 -0.00021 0.00008 0.00072 0.00080 3.13529 D22 2.99919 0.00013 -0.00009 0.00147 0.00138 3.00057 D23 -1.19671 0.00014 -0.00009 0.00146 0.00137 -1.19534 D24 0.90875 0.00011 -0.00009 0.00102 0.00093 0.90968 D25 0.97086 0.00009 -0.00005 0.00105 0.00101 0.97186 D26 3.05814 0.00009 -0.00005 0.00104 0.00099 3.05913 D27 -1.11958 0.00006 -0.00005 0.00060 0.00055 -1.11903 D28 3.08256 -0.00031 0.00026 0.00331 0.00357 3.08612 D29 -1.11610 -0.00028 0.00025 0.00382 0.00406 -1.11204 D30 0.99652 -0.00032 0.00027 0.00304 0.00330 0.99982 D31 -1.07213 0.00016 -0.00002 0.00267 0.00265 -1.06949 D32 1.01239 0.00019 -0.00004 0.00318 0.00314 1.01553 D33 3.12501 0.00015 -0.00002 0.00240 0.00239 3.12739 D34 0.93514 0.00017 -0.00001 0.00281 0.00280 0.93795 D35 3.01966 0.00020 -0.00002 0.00332 0.00330 3.02297 D36 -1.15090 0.00016 -0.00000 0.00255 0.00254 -1.14836 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005647 0.001800 NO RMS Displacement 0.001694 0.001200 NO Predicted change in Energy=-6.304674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227162 -1.554808 0.433986 2 6 0 0.130820 -0.081253 0.666266 3 6 0 1.656982 0.141040 0.748543 4 6 0 2.329300 -0.285812 2.057408 5 1 0 3.410622 -0.141269 1.996482 6 1 0 1.969933 0.298891 2.906511 7 1 0 2.155409 -1.341205 2.283159 8 1 0 -1.306015 -1.681882 0.311105 9 1 0 0.259190 -1.941721 -0.465203 10 1 0 0.080377 -2.182643 1.275550 11 1 0 1.858045 1.206832 0.591577 12 1 0 2.129040 -0.381015 -0.090416 13 6 0 -0.627038 0.499898 1.864858 14 1 0 -1.706473 0.449029 1.700827 15 1 0 -0.410541 -0.049209 2.784836 16 1 0 -0.365874 1.548607 2.032888 17 1 0 -0.205183 0.466900 -0.222820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534102 0.000000 3 C 2.554377 1.544459 0.000000 4 C 3.283497 2.609681 1.532104 0.000000 5 H 4.203922 3.539799 2.170785 1.092640 0.000000 6 H 3.791675 2.923276 2.186248 1.091786 1.759966 7 H 3.023526 2.881107 2.191010 1.093186 1.759998 8 H 1.093239 2.180057 3.506244 4.267799 5.240292 9 H 1.093060 2.181293 2.786555 3.659366 4.385550 10 H 1.094068 2.188518 2.857082 3.044163 3.972089 11 H 3.464041 2.155933 1.095891 2.144465 2.490307 12 H 2.684115 2.157616 1.095094 2.159240 2.460706 13 C 2.535569 1.532550 2.567428 3.065020 4.090369 14 H 2.794390 2.174204 3.509207 4.117597 5.159509 15 H 2.797669 2.186879 2.908150 2.844620 3.902726 16 H 3.493840 2.184218 2.778981 3.260316 4.137503 17 H 2.125837 1.097198 2.125415 3.491364 4.285933 6 7 8 9 10 6 H 0.000000 7 H 1.764336 0.000000 8 H 4.625087 3.998314 0.000000 9 H 4.394933 3.392603 1.766363 0.000000 10 H 3.519725 2.455413 1.761533 1.766420 0.000000 11 H 2.489135 3.072843 4.293555 3.685988 3.887990 12 H 3.077199 2.560570 3.695007 2.464266 3.051024 13 C 2.805298 3.362535 2.763209 3.489425 2.836149 14 H 3.871973 4.296298 2.575360 3.777725 3.209267 15 H 2.408866 2.916339 3.096262 3.820065 2.659039 16 H 2.789444 3.843243 3.779479 4.337459 3.833396 17 H 3.814717 3.888646 2.472685 2.464924 3.057243 11 12 13 14 15 11 H 0.000000 12 H 1.749231 0.000000 13 C 2.880388 3.492143 0.000000 14 H 3.809264 4.313779 1.093012 0.000000 15 H 3.396249 3.850538 1.093045 1.761464 0.000000 16 H 2.672078 3.802164 1.093724 1.765373 1.766475 17 H 2.338301 2.486983 2.130129 2.440207 3.058518 16 17 16 H 0.000000 17 H 2.506816 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0764742 3.6872009 2.9685371 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4719021632 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000154 0.000029 0.000033 Rot= 1.000000 0.000025 -0.000059 0.000051 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831490660 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038008 -0.000281094 0.001866223 2 6 0.000222774 -0.000406107 -0.002837943 3 6 -0.000449772 0.002442083 0.001705258 4 6 0.000300968 -0.001762180 -0.000726216 5 1 -0.000002702 0.000000495 -0.000004029 6 1 -0.000005746 -0.000005909 -0.000001150 7 1 0.000005058 -0.000006959 0.000001004 8 1 -0.000005484 -0.000001036 -0.000005716 9 1 -0.000005952 0.000000435 -0.000004152 10 1 -0.000009055 0.000003682 0.000000338 11 1 0.000006184 0.000006915 -0.000004198 12 1 -0.000005144 0.000001780 0.000013491 13 6 -0.000013575 0.000018777 -0.000018141 14 1 0.000000083 -0.000007845 0.000006043 15 1 -0.000002908 -0.000004401 0.000009119 16 1 0.000004625 -0.000008318 0.000001959 17 1 -0.000001345 0.000009683 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837943 RMS 0.000694952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664762 RMS 0.000320148 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 72 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.06D-07 DEPred=-6.30D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.34D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00268 0.00320 0.00365 0.01487 0.03610 Eigenvalues --- 0.04108 0.04364 0.04479 0.04660 0.04707 Eigenvalues --- 0.04927 0.05074 0.05110 0.05402 0.08058 Eigenvalues --- 0.10895 0.12062 0.12320 0.12380 0.12900 Eigenvalues --- 0.13809 0.14793 0.15043 0.15601 0.16096 Eigenvalues --- 0.18552 0.19344 0.22960 0.27308 0.28112 Eigenvalues --- 0.28941 0.30494 0.32889 0.33345 0.33756 Eigenvalues --- 0.33885 0.34078 0.34292 0.34461 0.34584 Eigenvalues --- 0.34667 0.34913 0.34963 0.353301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.77195892D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23895 -0.23895 Iteration 1 RMS(Cart)= 0.00042999 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89903 -0.00000 -0.00002 0.00001 -0.00001 2.89902 R2 2.06592 0.00001 0.00002 0.00000 0.00002 2.06595 R3 2.06558 0.00000 -0.00001 0.00001 -0.00000 2.06558 R4 2.06749 -0.00000 -0.00003 0.00001 -0.00002 2.06747 R5 2.91860 -0.00000 0.00001 -0.00002 -0.00001 2.91859 R6 2.89610 0.00000 0.00001 -0.00001 -0.00000 2.89610 R7 2.07340 0.00001 0.00001 0.00001 0.00003 2.07343 R8 2.89526 0.00000 0.00004 -0.00001 0.00002 2.89528 R9 2.07093 0.00001 -0.00003 0.00004 0.00002 2.07095 R10 2.06943 -0.00001 -0.00003 -0.00000 -0.00004 2.06939 R11 2.06479 -0.00000 -0.00002 0.00000 -0.00001 2.06478 R12 2.06318 -0.00000 0.00001 -0.00002 -0.00001 2.06317 R13 2.06582 0.00001 0.00005 -0.00002 0.00003 2.06585 R14 2.06549 -0.00000 -0.00002 0.00001 -0.00001 2.06548 R15 2.06556 0.00001 0.00004 0.00000 0.00004 2.06559 R16 2.06684 -0.00001 -0.00002 -0.00001 -0.00002 2.06682 A1 1.93793 -0.00000 -0.00004 -0.00001 -0.00005 1.93788 A2 1.93985 0.00000 0.00001 0.00002 0.00003 1.93988 A3 1.94889 0.00000 -0.00006 0.00008 0.00002 1.94891 A4 1.88124 -0.00000 -0.00005 -0.00003 -0.00009 1.88115 A5 1.87251 -0.00000 0.00004 -0.00005 -0.00001 1.87249 A6 1.88029 0.00000 0.00011 -0.00001 0.00010 1.88039 A7 1.95724 0.00021 -0.00012 0.00016 0.00004 1.95728 A8 1.94686 -0.00074 -0.00001 -0.00000 -0.00001 1.94686 A9 1.86056 0.00057 -0.00008 0.00007 -0.00001 1.86055 A10 1.97404 0.00005 0.00016 -0.00003 0.00013 1.97418 A11 1.84821 0.00000 -0.00004 -0.00007 -0.00010 1.84811 A12 1.86801 -0.00003 0.00007 -0.00015 -0.00008 1.86794 A13 2.02532 -0.00001 -0.00012 0.00007 -0.00005 2.02527 A14 1.88982 -0.00002 0.00001 0.00005 0.00006 1.88989 A15 1.89287 0.00003 0.00012 -0.00009 0.00003 1.89290 A16 1.88894 0.00068 -0.00020 0.00018 -0.00001 1.88893 A17 1.90975 -0.00067 0.00013 -0.00017 -0.00004 1.90971 A18 1.84919 -0.00001 0.00007 -0.00005 0.00002 1.84921 A19 1.92814 -0.00000 0.00006 -0.00008 -0.00002 1.92812 A20 1.95062 -0.00000 -0.00006 0.00007 0.00001 1.95063 A21 1.95583 0.00000 0.00001 -0.00001 -0.00000 1.95583 A22 1.87367 0.00000 0.00009 -0.00003 0.00006 1.87373 A23 1.87198 -0.00000 0.00001 -0.00003 -0.00002 1.87196 A24 1.87976 -0.00000 -0.00011 0.00007 -0.00004 1.87972 A25 1.93194 0.00000 0.00001 -0.00001 -0.00000 1.93194 A26 1.94960 0.00000 -0.00003 0.00005 0.00002 1.94962 A27 1.94515 -0.00000 0.00004 -0.00003 0.00001 1.94516 A28 1.87396 -0.00001 0.00001 -0.00008 -0.00007 1.87389 A29 1.87916 0.00000 0.00006 0.00003 0.00009 1.87925 A30 1.88083 -0.00000 -0.00008 0.00004 -0.00005 1.88078 D1 -3.07448 -0.00027 0.00075 0.00009 0.00084 -3.07364 D2 0.97406 0.00009 0.00063 0.00000 0.00063 0.97469 D3 -1.05935 0.00018 0.00059 0.00014 0.00073 -1.05862 D4 -0.98048 -0.00027 0.00066 0.00006 0.00072 -0.97976 D5 3.06806 0.00009 0.00054 -0.00003 0.00051 3.06858 D6 1.03465 0.00018 0.00050 0.00011 0.00061 1.03527 D7 1.11970 -0.00026 0.00077 0.00011 0.00088 1.12059 D8 -1.11494 0.00010 0.00065 0.00002 0.00067 -1.11427 D9 3.13484 0.00018 0.00061 0.00016 0.00077 3.13561 D10 -1.32645 0.00166 -0.00000 0.00000 -0.00000 -1.32645 D11 2.82963 0.00080 0.00033 -0.00033 0.00000 2.82963 D12 0.83054 0.00079 0.00018 -0.00025 -0.00007 0.83047 D13 0.89371 0.00088 0.00003 0.00011 0.00014 0.89385 D14 -1.23340 0.00001 0.00036 -0.00022 0.00014 -1.23326 D15 3.05070 0.00001 0.00021 -0.00014 0.00007 3.05077 D16 2.93412 0.00088 0.00018 -0.00013 0.00005 2.93417 D17 0.80701 0.00001 0.00051 -0.00046 0.00006 0.80707 D18 -1.19208 0.00000 0.00037 -0.00038 -0.00001 -1.19209 D19 -1.05700 -0.00018 0.00030 -0.00018 0.00012 -1.05689 D20 1.03026 -0.00019 0.00030 -0.00025 0.00005 1.03031 D21 3.13529 -0.00019 0.00019 -0.00019 0.00000 3.13529 D22 3.00057 0.00010 0.00033 -0.00037 -0.00004 3.00053 D23 -1.19534 0.00010 0.00033 -0.00044 -0.00012 -1.19546 D24 0.90968 0.00010 0.00022 -0.00038 -0.00016 0.90952 D25 0.97186 0.00009 0.00024 -0.00018 0.00006 0.97192 D26 3.05913 0.00009 0.00024 -0.00025 -0.00002 3.05912 D27 -1.11903 0.00008 0.00013 -0.00019 -0.00006 -1.11909 D28 3.08612 -0.00034 0.00085 0.00000 0.00085 3.08698 D29 -1.11204 -0.00033 0.00097 -0.00004 0.00093 -1.11111 D30 0.99982 -0.00033 0.00079 0.00010 0.00089 1.00071 D31 -1.06949 0.00017 0.00063 0.00026 0.00089 -1.06860 D32 1.01553 0.00017 0.00075 0.00021 0.00096 1.01650 D33 3.12739 0.00017 0.00057 0.00035 0.00092 3.12832 D34 0.93795 0.00017 0.00067 0.00021 0.00088 0.93883 D35 3.02297 0.00018 0.00079 0.00017 0.00096 3.02392 D36 -1.14836 0.00017 0.00061 0.00031 0.00092 -1.14744 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001628 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-2.335795D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5445 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5325 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0951 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0918 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0932 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.093 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.0355 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.145 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6629 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7871 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2868 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7326 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1418 -DE/DX = 0.0002 ! ! A8 A(1,2,13) 111.5469 -DE/DX = -0.0007 ! ! A9 A(1,2,17) 106.6022 -DE/DX = 0.0006 ! ! A10 A(3,2,13) 113.1043 -DE/DX = 0.0001 ! ! A11 A(3,2,17) 105.8948 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.0293 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.0422 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.2789 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.4534 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.2283 -DE/DX = 0.0007 ! ! A17 A(4,3,12) 109.4207 -DE/DX = -0.0007 ! ! A18 A(11,3,12) 105.9507 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.474 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7621 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0606 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3535 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2565 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7022 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.6922 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.7041 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.4489 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3698 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.6678 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7634 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.1549 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) 55.8096 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -60.6963 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -56.1773 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 175.7872 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 59.2813 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 64.1543 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -63.8812 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) 179.613 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -75.9998 -DE/DX = 0.0017 ! ! D11 D(1,2,3,11) 162.126 -DE/DX = 0.0008 ! ! D12 D(1,2,3,12) 47.5864 -DE/DX = 0.0008 ! ! D13 D(13,2,3,4) 51.2057 -DE/DX = 0.0009 ! ! D14 D(13,2,3,11) -70.6684 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 174.792 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 168.1126 -DE/DX = 0.0009 ! ! D17 D(17,2,3,11) 46.2384 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -68.3012 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -60.5619 -DE/DX = -0.0002 ! ! D20 D(1,2,13,15) 59.0298 -DE/DX = -0.0002 ! ! D21 D(1,2,13,16) 179.6389 -DE/DX = -0.0002 ! ! D22 D(3,2,13,14) 171.9202 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -68.4881 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 52.1209 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 55.6836 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 175.2753 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -64.1156 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 176.8219 -DE/DX = -0.0003 ! ! D29 D(2,3,4,6) -63.7152 -DE/DX = -0.0003 ! ! D30 D(2,3,4,7) 57.2854 -DE/DX = -0.0003 ! ! D31 D(11,3,4,5) -61.2771 -DE/DX = 0.0002 ! ! D32 D(11,3,4,6) 58.1858 -DE/DX = 0.0002 ! ! D33 D(11,3,4,7) 179.1864 -DE/DX = 0.0002 ! ! D34 D(12,3,4,5) 53.7403 -DE/DX = 0.0002 ! ! D35 D(12,3,4,6) 173.2032 -DE/DX = 0.0002 ! ! D36 D(12,3,4,7) -65.7962 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00941962 RMS(Int)= 0.00631093 Iteration 2 RMS(Cart)= 0.00004999 RMS(Int)= 0.00631084 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00631084 Iteration 1 RMS(Cart)= 0.00631038 RMS(Int)= 0.00422848 Iteration 2 RMS(Cart)= 0.00422749 RMS(Int)= 0.00467248 Iteration 3 RMS(Cart)= 0.00283190 RMS(Int)= 0.00537620 Iteration 4 RMS(Cart)= 0.00189696 RMS(Int)= 0.00596880 Iteration 5 RMS(Cart)= 0.00127067 RMS(Int)= 0.00640480 Iteration 6 RMS(Cart)= 0.00085115 RMS(Int)= 0.00671084 Iteration 7 RMS(Cart)= 0.00057013 RMS(Int)= 0.00692124 Iteration 8 RMS(Cart)= 0.00038190 RMS(Int)= 0.00706438 Iteration 9 RMS(Cart)= 0.00025581 RMS(Int)= 0.00716118 Iteration 10 RMS(Cart)= 0.00017135 RMS(Int)= 0.00722642 Iteration 11 RMS(Cart)= 0.00011478 RMS(Int)= 0.00727029 Iteration 12 RMS(Cart)= 0.00007688 RMS(Int)= 0.00729975 Iteration 13 RMS(Cart)= 0.00005150 RMS(Int)= 0.00731952 Iteration 14 RMS(Cart)= 0.00003450 RMS(Int)= 0.00733278 Iteration 15 RMS(Cart)= 0.00002311 RMS(Int)= 0.00734167 Iteration 16 RMS(Cart)= 0.00001548 RMS(Int)= 0.00734762 Iteration 17 RMS(Cart)= 0.00001037 RMS(Int)= 0.00735162 Iteration 18 RMS(Cart)= 0.00000694 RMS(Int)= 0.00735429 Iteration 19 RMS(Cart)= 0.00000465 RMS(Int)= 0.00735608 Iteration 20 RMS(Cart)= 0.00000312 RMS(Int)= 0.00735728 Iteration 21 RMS(Cart)= 0.00000209 RMS(Int)= 0.00735808 Iteration 22 RMS(Cart)= 0.00000140 RMS(Int)= 0.00735862 Iteration 23 RMS(Cart)= 0.00000094 RMS(Int)= 0.00735898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222078 -1.548658 0.461129 2 6 0 0.136282 -0.069686 0.655556 3 6 0 1.659736 0.165408 0.751407 4 6 0 2.332843 -0.306420 2.044423 5 1 0 3.414199 -0.160522 1.987570 6 1 0 1.974483 0.249071 2.913390 7 1 0 2.158490 -1.368892 2.234063 8 1 0 -1.300821 -1.678334 0.339887 9 1 0 0.265380 -1.959074 -0.427005 10 1 0 0.083774 -2.154547 1.319254 11 1 0 1.851959 1.233699 0.600370 12 1 0 2.144180 -0.348824 -0.085305 13 6 0 -0.638714 0.499738 1.848822 14 1 0 -1.716039 0.435477 1.675826 15 1 0 -0.422897 -0.048223 2.769665 16 1 0 -0.392182 1.551345 2.020792 17 1 0 -0.197165 0.478825 -0.234289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534138 0.000000 3 C 2.561934 1.544463 0.000000 4 C 3.252321 2.609573 1.532183 0.000000 5 H 4.180843 3.539385 2.170822 1.092634 0.000000 6 H 3.751039 2.928891 2.186375 1.091832 1.760026 7 H 2.973670 2.875577 2.191141 1.093256 1.760035 8 H 1.093253 2.180059 3.511926 4.241591 5.220155 9 H 1.093087 2.181374 2.801126 3.621274 4.356607 10 H 1.094087 2.188583 2.861520 2.999958 3.938846 11 H 3.473115 2.155320 1.095905 2.165295 2.511726 12 H 2.708758 2.158343 1.095084 2.138489 2.438282 13 C 2.509024 1.532562 2.568845 3.085175 4.108686 14 H 2.764814 2.174220 3.510462 4.132762 5.174141 15 H 2.760611 2.186916 2.907982 2.861248 3.917600 16 H 3.474407 2.184236 2.782540 3.298123 4.173743 17 H 2.143575 1.097212 2.125536 3.494291 4.288049 6 7 8 9 10 6 H 0.000000 7 H 1.764411 0.000000 8 H 4.589708 3.956069 0.000000 9 H 4.353755 3.318654 1.766331 0.000000 10 H 3.448685 2.399703 1.761545 1.766526 0.000000 11 H 2.516856 3.088105 4.299745 3.710328 3.888892 12 H 3.062425 2.533814 3.717044 2.497910 3.078749 13 C 2.832833 3.385932 2.731166 3.470235 2.801368 14 H 3.896956 4.310377 2.534824 3.752572 3.174066 15 H 2.420015 2.948659 3.054805 3.787319 2.607108 16 H 2.844953 3.883194 3.752584 4.329797 3.801621 17 H 3.831021 3.880196 2.490194 2.488863 3.070353 11 12 13 14 15 11 H 0.000000 12 H 1.749263 0.000000 13 C 2.881108 3.493623 0.000000 14 H 3.811086 4.314858 1.093017 0.000000 15 H 3.394722 3.851117 1.093065 1.761439 0.000000 16 H 2.674822 3.805184 1.093722 1.765435 1.766457 17 H 2.337819 2.487789 2.129496 2.440777 3.058181 16 17 16 H 0.000000 17 H 2.504740 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1086495 3.6723595 2.9902262 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5951725087 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.71D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.001126 0.003628 -0.002436 Rot= 1.000000 0.000389 -0.000062 0.000233 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.831515139 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001461310 -0.000183641 -0.001832598 2 6 -0.001298160 -0.001203105 0.001240099 3 6 -0.000150215 -0.002089772 0.000009003 4 6 -0.000231748 0.001281051 0.000616389 5 1 -0.000031289 0.000065108 0.000025453 6 1 0.000151606 -0.000123944 0.000451805 7 1 -0.000108373 0.000324601 -0.000440557 8 1 0.000146604 0.000155709 -0.000070367 9 1 -0.000050799 -0.000583632 -0.000142195 10 1 -0.000032508 0.000487689 -0.000127713 11 1 0.000807168 -0.000348731 0.001885107 12 1 -0.001092667 0.000836858 -0.001799717 13 6 0.000770337 0.002843066 0.000464626 14 1 0.000091643 0.000009786 -0.000050773 15 1 0.000117375 -0.000010864 -0.000085398 16 1 -0.000205884 0.000228636 0.000357857 17 1 -0.000344401 -0.001688816 -0.000501021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843066 RMS 0.000882516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003271587 RMS 0.000737879 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 73 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00320 0.00365 0.01482 0.03626 Eigenvalues --- 0.04090 0.04350 0.04469 0.04658 0.04707 Eigenvalues --- 0.04928 0.05071 0.05108 0.05408 0.08065 Eigenvalues --- 0.10903 0.12062 0.12321 0.12381 0.12905 Eigenvalues --- 0.13797 0.14790 0.15045 0.15600 0.16101 Eigenvalues --- 0.18558 0.19337 0.22944 0.27306 0.28107 Eigenvalues --- 0.28946 0.30490 0.32889 0.33345 0.33750 Eigenvalues --- 0.33885 0.34078 0.34292 0.34466 0.34584 Eigenvalues --- 0.34666 0.34912 0.34970 0.353291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.25915349D-04 EMin= 2.67968314D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02366454 RMS(Int)= 0.00030861 Iteration 2 RMS(Cart)= 0.00033920 RMS(Int)= 0.00005833 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005833 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89910 0.00004 0.00000 -0.00033 -0.00033 2.89877 R2 2.06595 -0.00016 0.00000 0.00001 0.00001 2.06596 R3 2.06564 0.00031 0.00000 0.00026 0.00026 2.06589 R4 2.06752 -0.00038 0.00000 -0.00067 -0.00067 2.06685 R5 2.91861 -0.00061 0.00000 -0.00201 -0.00201 2.91660 R6 2.89612 0.00128 0.00000 0.00074 0.00074 2.89686 R7 2.07343 -0.00033 0.00000 0.00014 0.00014 2.07357 R8 2.89541 -0.00002 0.00000 -0.00018 -0.00018 2.89522 R9 2.07096 -0.00046 0.00000 0.00019 0.00019 2.07115 R10 2.06941 0.00050 0.00000 0.00036 0.00036 2.06977 R11 2.06478 -0.00002 0.00000 -0.00005 -0.00005 2.06473 R12 2.06326 0.00025 0.00000 0.00012 0.00012 2.06338 R13 2.06595 -0.00037 0.00000 -0.00060 -0.00060 2.06535 R14 2.06550 -0.00008 0.00000 0.00001 0.00001 2.06551 R15 2.06559 -0.00004 0.00000 0.00020 0.00020 2.06580 R16 2.06684 0.00023 0.00000 -0.00010 -0.00010 2.06674 A1 1.93788 -0.00024 0.00000 -0.00138 -0.00138 1.93650 A2 1.93989 0.00088 0.00000 0.00137 0.00137 1.94126 A3 1.94891 -0.00059 0.00000 0.00080 0.00080 1.94971 A4 1.88114 -0.00024 0.00000 -0.00088 -0.00088 1.88026 A5 1.87249 0.00028 0.00000 -0.00050 -0.00050 1.87198 A6 1.88040 -0.00010 0.00000 0.00052 0.00052 1.88092 A7 1.96603 -0.00123 0.00000 -0.00483 -0.00496 1.96107 A8 1.91638 0.00327 0.00000 0.02777 0.02783 1.94420 A9 1.88406 -0.00119 0.00000 -0.01997 -0.02002 1.86404 A10 1.97570 -0.00181 0.00000 -0.00486 -0.00493 1.97077 A11 1.84835 0.00120 0.00000 -0.00094 -0.00106 1.84730 A12 1.86715 -0.00031 0.00000 0.00063 0.00076 1.86791 A13 2.02510 0.00018 0.00000 0.00116 0.00104 2.02614 A14 1.88898 0.00103 0.00000 0.00103 0.00090 1.88988 A15 1.89385 -0.00128 0.00000 -0.00264 -0.00279 1.89106 A16 1.91711 -0.00157 0.00000 -0.02368 -0.02365 1.89346 A17 1.88162 0.00159 0.00000 0.02432 0.02435 1.90598 A18 1.84923 0.00003 0.00000 -0.00001 0.00015 1.84938 A19 1.92810 -0.00001 0.00000 -0.00057 -0.00057 1.92753 A20 1.95065 0.00075 0.00000 0.00113 0.00113 1.95178 A21 1.95584 -0.00072 0.00000 -0.00042 -0.00042 1.95542 A22 1.87371 -0.00025 0.00000 -0.00048 -0.00048 1.87323 A23 1.87196 0.00024 0.00000 -0.00017 -0.00018 1.87178 A24 1.87973 -0.00000 0.00000 0.00048 0.00048 1.88021 A25 1.93194 -0.00015 0.00000 0.00099 0.00099 1.93293 A26 1.94962 -0.00028 0.00000 -0.00012 -0.00012 1.94950 A27 1.94516 0.00065 0.00000 -0.00064 -0.00064 1.94452 A28 1.87389 0.00014 0.00000 -0.00097 -0.00097 1.87292 A29 1.87925 -0.00020 0.00000 0.00071 0.00071 1.87996 A30 1.88077 -0.00018 0.00000 0.00003 0.00003 1.88081 D1 -3.08537 -0.00033 0.00000 0.02480 0.02478 -3.06059 D2 0.97869 0.00042 0.00000 0.01285 0.01277 0.99146 D3 -1.05092 -0.00031 0.00000 0.00835 0.00845 -1.04246 D4 -0.99150 -0.00020 0.00000 0.02369 0.02366 -0.96784 D5 3.07256 0.00055 0.00000 0.01174 0.01165 3.08421 D6 1.04295 -0.00018 0.00000 0.00723 0.00734 1.05029 D7 1.10886 -0.00012 0.00000 0.02584 0.02582 1.13468 D8 -1.11026 0.00062 0.00000 0.01389 0.01381 -1.09646 D9 -3.13987 -0.00010 0.00000 0.00938 0.00949 -3.13038 D10 -1.25664 -0.00144 0.00000 0.00000 0.00001 -1.25663 D11 2.86308 -0.00032 0.00000 0.02979 0.02982 2.89290 D12 0.86386 -0.00023 0.00000 0.03063 0.03062 0.89448 D13 0.93058 0.00052 0.00000 0.02983 0.02978 0.96037 D14 -1.23288 0.00164 0.00000 0.05962 0.05959 -1.17329 D15 3.05109 0.00173 0.00000 0.06045 0.06039 3.11148 D16 2.97092 -0.00008 0.00000 0.02739 0.02742 2.99834 D17 0.80746 0.00104 0.00000 0.05718 0.05722 0.86468 D18 -1.19176 0.00113 0.00000 0.05802 0.05802 -1.13374 D19 -1.06472 -0.00011 0.00000 0.00818 0.00817 -1.05655 D20 1.02247 -0.00022 0.00000 0.00754 0.00753 1.03000 D21 3.12745 -0.00019 0.00000 0.00705 0.00704 3.13449 D22 3.00477 0.00029 0.00000 -0.00400 -0.00403 3.00074 D23 -1.19122 0.00018 0.00000 -0.00463 -0.00467 -1.19589 D24 0.91376 0.00021 0.00000 -0.00512 -0.00516 0.90860 D25 0.97552 0.00002 0.00000 -0.00056 -0.00051 0.97501 D26 3.06271 -0.00009 0.00000 -0.00120 -0.00115 3.06156 D27 -1.11550 -0.00005 0.00000 -0.00169 -0.00164 -1.11713 D28 3.07286 -0.00026 0.00000 0.02393 0.02394 3.09680 D29 -1.12526 -0.00010 0.00000 0.02368 0.02369 -1.10157 D30 0.98660 -0.00008 0.00000 0.02481 0.02482 1.01142 D31 -1.06151 -0.00003 0.00000 0.00680 0.00689 -1.05462 D32 1.02356 0.00014 0.00000 0.00655 0.00664 1.03020 D33 3.13541 0.00015 0.00000 0.00768 0.00777 -3.14000 D34 0.94585 0.00005 0.00000 0.00774 0.00764 0.95349 D35 3.03092 0.00022 0.00000 0.00748 0.00739 3.03831 D36 -1.14041 0.00024 0.00000 0.00862 0.00852 -1.13189 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.076979 0.001800 NO RMS Displacement 0.023654 0.001200 NO Predicted change in Energy=-2.693320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217299 -1.558323 0.462110 2 6 0 0.130347 -0.078122 0.665059 3 6 0 1.652533 0.160558 0.754834 4 6 0 2.334878 -0.317853 2.040454 5 1 0 3.412488 -0.145420 1.987383 6 1 0 1.963408 0.213359 2.919120 7 1 0 2.185825 -1.387167 2.210346 8 1 0 -1.293076 -1.691314 0.319885 9 1 0 0.287782 -1.966545 -0.417314 10 1 0 0.073233 -2.164167 1.325123 11 1 0 1.839449 1.234500 0.641106 12 1 0 2.128413 -0.320836 -0.106226 13 6 0 -0.638442 0.519629 1.848951 14 1 0 -1.716778 0.457091 1.681681 15 1 0 -0.422451 -0.010553 2.780230 16 1 0 -0.385424 1.573087 1.998365 17 1 0 -0.203454 0.452456 -0.235552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533962 0.000000 3 C 2.556660 1.543398 0.000000 4 C 3.247082 2.609432 1.532086 0.000000 5 H 4.183074 3.539141 2.170308 1.092609 0.000000 6 H 3.732458 2.919908 2.187136 1.091893 1.759741 7 H 2.976682 2.885568 2.190518 1.092938 1.759645 8 H 1.093256 2.178914 3.506454 4.243677 5.226152 9 H 1.093224 2.182306 2.785865 3.598529 4.343139 10 H 1.093732 2.188728 2.867711 3.005930 3.957847 11 H 3.473056 2.155129 1.096004 2.147889 2.488191 12 H 2.712332 2.155472 1.095275 2.156588 2.462279 13 C 2.533490 1.532953 2.564096 3.094944 4.107491 14 H 2.792433 2.175280 3.507027 4.140672 5.173571 15 H 2.794881 2.187258 2.904663 2.871335 3.918361 16 H 3.492001 2.184083 2.773964 3.313226 4.168635 17 H 2.128416 1.097286 2.123855 3.495241 4.286483 6 7 8 9 10 6 H 0.000000 7 H 1.764515 0.000000 8 H 4.581319 3.971033 0.000000 9 H 4.323367 3.292848 1.765878 0.000000 10 H 3.430192 2.418759 1.760935 1.766684 0.000000 11 H 2.499489 3.075001 4.298405 3.711417 3.890803 12 H 3.076575 2.550856 3.710306 2.488586 3.109727 13 C 2.829962 3.426801 2.766741 3.489256 2.825534 14 H 3.890299 4.348688 2.578693 3.781277 3.194099 15 H 2.400365 3.003821 3.104230 3.815052 2.645958 16 H 2.865949 3.926750 3.781196 4.337938 3.825009 17 H 3.834634 3.882691 2.468104 2.475059 3.059245 11 12 13 14 15 11 H 0.000000 12 H 1.749593 0.000000 13 C 2.847785 3.490643 0.000000 14 H 3.786016 4.311296 1.093023 0.000000 15 H 3.352940 3.864559 1.093172 1.760904 0.000000 16 H 2.628090 3.786241 1.093671 1.765854 1.766522 17 H 2.356603 2.460144 2.130465 2.442530 3.058967 16 17 16 H 0.000000 17 H 2.505856 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0575448 3.6892035 2.9796092 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5006816557 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.91D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001794 -0.004646 0.002190 Rot= 0.999999 0.000705 -0.000259 0.000714 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831785361 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073646 -0.000142628 0.001138918 2 6 0.000013559 -0.000055653 -0.001908136 3 6 -0.000231707 0.001390088 0.001152297 4 6 0.000240857 -0.001086695 -0.000568174 5 1 0.000017759 0.000014851 0.000026006 6 1 -0.000037642 0.000004644 0.000030270 7 1 -0.000028353 0.000011670 -0.000010793 8 1 0.000016068 0.000019902 0.000007342 9 1 0.000041710 0.000002989 0.000027173 10 1 0.000052099 0.000023593 0.000026082 11 1 -0.000009690 -0.000097138 0.000100663 12 1 0.000022085 0.000034177 -0.000061844 13 6 0.000008032 -0.000057738 0.000103045 14 1 -0.000007741 0.000030679 -0.000014758 15 1 0.000048439 0.000015905 -0.000024706 16 1 -0.000044017 0.000015266 -0.000005074 17 1 -0.000027811 -0.000123912 -0.000018311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908136 RMS 0.000440960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044699 RMS 0.000204813 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 73 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-04 DEPred=-2.69D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.0735D+00 4.7038D-01 Trust test= 1.00D+00 RLast= 1.57D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00320 0.00366 0.01494 0.03609 Eigenvalues --- 0.04102 0.04360 0.04482 0.04659 0.04704 Eigenvalues --- 0.04924 0.05070 0.05110 0.05404 0.08061 Eigenvalues --- 0.10858 0.12062 0.12336 0.12376 0.12879 Eigenvalues --- 0.13820 0.14780 0.15052 0.15554 0.16085 Eigenvalues --- 0.18452 0.19368 0.22985 0.27277 0.28141 Eigenvalues --- 0.28940 0.30492 0.32867 0.33345 0.33752 Eigenvalues --- 0.33882 0.34083 0.34283 0.34462 0.34579 Eigenvalues --- 0.34666 0.34912 0.34957 0.353301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.53216596D-06 EMin= 2.68470369D-03 Quartic linear search produced a step of 0.02998. Iteration 1 RMS(Cart)= 0.00173269 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89877 -0.00008 -0.00001 0.00003 0.00002 2.89879 R2 2.06596 -0.00002 0.00000 -0.00006 -0.00006 2.06589 R3 2.06589 -0.00000 0.00001 -0.00003 -0.00003 2.06587 R4 2.06685 0.00002 -0.00002 0.00010 0.00008 2.06693 R5 2.91660 0.00005 -0.00006 0.00038 0.00032 2.91692 R6 2.89686 0.00004 0.00002 -0.00006 -0.00004 2.89682 R7 2.07357 -0.00004 0.00000 -0.00012 -0.00012 2.07345 R8 2.89522 -0.00002 -0.00001 -0.00002 -0.00003 2.89520 R9 2.07115 -0.00011 0.00001 -0.00024 -0.00023 2.07092 R10 2.06977 0.00004 0.00001 -0.00002 -0.00001 2.06976 R11 2.06473 0.00002 -0.00000 0.00004 0.00004 2.06477 R12 2.06338 0.00004 0.00000 0.00009 0.00009 2.06347 R13 2.06535 -0.00001 -0.00002 0.00001 -0.00000 2.06535 R14 2.06551 0.00001 0.00000 0.00004 0.00004 2.06556 R15 2.06580 -0.00002 0.00001 -0.00013 -0.00013 2.06567 R16 2.06674 0.00000 -0.00000 0.00003 0.00003 2.06677 A1 1.93650 -0.00000 -0.00004 0.00030 0.00025 1.93675 A2 1.94126 -0.00001 0.00004 -0.00025 -0.00021 1.94105 A3 1.94971 -0.00007 0.00002 -0.00054 -0.00051 1.94920 A4 1.88026 0.00003 -0.00003 0.00046 0.00043 1.88069 A5 1.87198 0.00004 -0.00002 0.00031 0.00029 1.87227 A6 1.88092 0.00001 0.00002 -0.00023 -0.00021 1.88070 A7 1.96107 0.00001 -0.00015 -0.00109 -0.00125 1.95982 A8 1.94420 -0.00040 0.00083 -0.00057 0.00027 1.94447 A9 1.86404 0.00034 -0.00060 -0.00012 -0.00072 1.86331 A10 1.97077 0.00004 -0.00015 0.00041 0.00026 1.97103 A11 1.84730 0.00008 -0.00003 0.00077 0.00073 1.84803 A12 1.86791 -0.00001 0.00002 0.00076 0.00078 1.86869 A13 2.02614 -0.00009 0.00003 -0.00034 -0.00031 2.02582 A14 1.88988 0.00002 0.00003 -0.00028 -0.00026 1.88962 A15 1.89106 0.00006 -0.00008 0.00059 0.00050 1.89155 A16 1.89346 0.00041 -0.00071 -0.00044 -0.00115 1.89231 A17 1.90598 -0.00038 0.00073 0.00031 0.00104 1.90702 A18 1.84938 -0.00001 0.00000 0.00021 0.00022 1.84960 A19 1.92753 0.00005 -0.00002 0.00043 0.00041 1.92794 A20 1.95178 -0.00002 0.00003 -0.00039 -0.00036 1.95142 A21 1.95542 -0.00004 -0.00001 -0.00007 -0.00009 1.95534 A22 1.87323 -0.00001 -0.00001 0.00004 0.00003 1.87326 A23 1.87178 0.00001 -0.00001 0.00020 0.00019 1.87197 A24 1.88021 0.00001 0.00001 -0.00019 -0.00018 1.88004 A25 1.93293 0.00000 0.00003 -0.00006 -0.00003 1.93290 A26 1.94950 -0.00004 -0.00000 -0.00020 -0.00021 1.94929 A27 1.94452 0.00003 -0.00002 0.00014 0.00012 1.94464 A28 1.87292 0.00004 -0.00003 0.00042 0.00039 1.87331 A29 1.87996 -0.00003 0.00002 -0.00043 -0.00040 1.87955 A30 1.88081 0.00000 0.00000 0.00013 0.00013 1.88094 D1 -3.06059 -0.00020 0.00074 0.00053 0.00128 -3.05932 D2 0.99146 0.00008 0.00038 0.00133 0.00171 0.99317 D3 -1.04246 0.00011 0.00025 0.00080 0.00106 -1.04141 D4 -0.96784 -0.00016 0.00071 0.00114 0.00185 -0.96599 D5 3.08421 0.00011 0.00035 0.00194 0.00229 3.08649 D6 1.05029 0.00014 0.00022 0.00140 0.00163 1.05191 D7 1.13468 -0.00020 0.00077 0.00030 0.00108 1.13576 D8 -1.09646 0.00007 0.00041 0.00110 0.00152 -1.09494 D9 -3.13038 0.00010 0.00028 0.00057 0.00086 -3.12952 D10 -1.25663 0.00104 0.00000 0.00000 -0.00000 -1.25663 D11 2.89290 0.00055 0.00089 0.00104 0.00193 2.89483 D12 0.89448 0.00052 0.00092 0.00063 0.00155 0.89603 D13 0.96037 0.00053 0.00089 -0.00135 -0.00046 0.95991 D14 -1.17329 0.00004 0.00179 -0.00031 0.00147 -1.17182 D15 3.11148 0.00001 0.00181 -0.00072 0.00109 3.11257 D16 2.99834 0.00059 0.00082 0.00026 0.00108 2.99942 D17 0.86468 0.00009 0.00172 0.00129 0.00301 0.86769 D18 -1.13374 0.00006 0.00174 0.00089 0.00263 -1.13111 D19 -1.05655 -0.00016 0.00024 0.00157 0.00181 -1.05474 D20 1.03000 -0.00014 0.00023 0.00193 0.00215 1.03216 D21 3.13449 -0.00014 0.00021 0.00205 0.00226 3.13676 D22 3.00074 0.00013 -0.00012 0.00319 0.00307 3.00381 D23 -1.19589 0.00015 -0.00014 0.00355 0.00341 -1.19249 D24 0.90860 0.00015 -0.00015 0.00368 0.00352 0.91212 D25 0.97501 0.00002 -0.00002 0.00157 0.00155 0.97656 D26 3.06156 0.00004 -0.00003 0.00192 0.00189 3.06345 D27 -1.11713 0.00004 -0.00005 0.00205 0.00200 -1.11513 D28 3.09680 -0.00019 0.00072 0.00266 0.00338 3.10018 D29 -1.10157 -0.00017 0.00071 0.00275 0.00346 -1.09811 D30 1.01142 -0.00021 0.00074 0.00217 0.00292 1.01433 D31 -1.05462 0.00010 0.00021 0.00171 0.00191 -1.05271 D32 1.03020 0.00012 0.00020 0.00179 0.00200 1.03219 D33 -3.14000 0.00008 0.00023 0.00122 0.00145 -3.13855 D34 0.95349 0.00011 0.00023 0.00188 0.00211 0.95560 D35 3.03831 0.00012 0.00022 0.00197 0.00219 3.04050 D36 -1.13189 0.00009 0.00026 0.00139 0.00164 -1.13025 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005307 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-9.849194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217051 -1.557900 0.462398 2 6 0 0.129997 -0.077499 0.664984 3 6 0 1.652569 0.159984 0.754305 4 6 0 2.334453 -0.318914 2.039972 5 1 0 3.411859 -0.144547 1.988689 6 1 0 1.960738 0.210551 2.918800 7 1 0 2.186802 -1.388653 2.208389 8 1 0 -1.292566 -1.691507 0.319026 9 1 0 0.289654 -1.966381 -0.415953 10 1 0 0.073063 -2.162830 1.326246 11 1 0 1.839877 1.233917 0.642317 12 1 0 2.128139 -0.320413 -0.107474 13 6 0 -0.638242 0.520383 1.849142 14 1 0 -1.716707 0.455775 1.683342 15 1 0 -0.419724 -0.008172 2.780677 16 1 0 -0.387257 1.574596 1.996751 17 1 0 -0.204173 0.451992 -0.236054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533973 0.000000 3 C 2.555741 1.543568 0.000000 4 C 3.245612 2.609309 1.532072 0.000000 5 H 4.182836 3.539393 2.170609 1.092628 0.000000 6 H 3.728819 2.917922 2.186907 1.091941 1.759815 7 H 2.975842 2.886463 2.190443 1.092936 1.759782 8 H 1.093224 2.179082 3.505896 4.242751 5.226134 9 H 1.093210 2.182153 2.783607 3.595402 4.341606 10 H 1.093773 2.188405 2.866604 3.003884 3.957253 11 H 3.472401 2.154997 1.095882 2.146934 2.486766 12 H 2.712203 2.155984 1.095267 2.157335 2.464299 13 C 2.533717 1.532933 2.564444 3.094794 4.106692 14 H 2.791874 2.175258 3.507509 4.139954 5.172601 15 H 2.795916 2.187042 2.903250 2.868919 3.914954 16 H 3.492240 2.184164 2.775913 3.315863 4.169987 17 H 2.127832 1.097224 2.124517 3.495598 4.287310 6 7 8 9 10 6 H 0.000000 7 H 1.764438 0.000000 8 H 4.578279 3.970820 0.000000 9 H 4.318811 3.289393 1.766118 0.000000 10 H 3.425271 2.417729 1.761131 1.766568 0.000000 11 H 2.498852 3.074217 4.298235 3.710126 3.889381 12 H 3.077057 2.551039 3.709855 2.486844 3.110208 13 C 2.827519 3.428462 2.768005 3.489361 2.824714 14 H 3.887170 4.349134 2.579162 3.781450 3.191847 15 H 2.394477 3.004533 3.107281 3.815265 2.645895 16 H 2.867730 3.930829 3.781769 4.337957 3.824896 17 H 3.833828 3.883302 2.467246 2.474824 3.058584 11 12 13 14 15 11 H 0.000000 12 H 1.749635 0.000000 13 C 2.847214 3.491152 0.000000 14 H 3.786625 4.311882 1.093046 0.000000 15 H 3.349801 3.864003 1.093105 1.761123 0.000000 16 H 2.628817 3.787616 1.093686 1.765623 1.766565 17 H 2.358195 2.460247 2.130994 2.443738 3.059229 16 17 16 H 0.000000 17 H 2.505829 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0560153 3.6908037 2.9805104 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5100804354 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.91D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000105 0.000273 -0.000061 Rot= 1.000000 -0.000001 -0.000030 0.000093 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831786370 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067706 -0.000169259 0.001259382 2 6 0.000151188 -0.000287157 -0.001976094 3 6 -0.000337565 0.001634528 0.001272118 4 6 0.000213390 -0.001181494 -0.000558254 5 1 -0.000003892 0.000004662 -0.000001714 6 1 0.000004715 0.000000475 0.000001063 7 1 -0.000000342 0.000003646 0.000004712 8 1 0.000006711 0.000000638 0.000002634 9 1 0.000004309 0.000001449 0.000003098 10 1 0.000006257 0.000001152 -0.000000611 11 1 0.000001209 -0.000006167 -0.000002134 12 1 0.000017735 0.000001250 -0.000010829 13 6 -0.000006162 -0.000010858 -0.000000072 14 1 0.000005513 0.000001900 -0.000001205 15 1 0.000006672 0.000005369 0.000000351 16 1 -0.000005005 0.000000959 0.000000963 17 1 0.000002974 -0.000001092 0.000006593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976094 RMS 0.000480760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128107 RMS 0.000216939 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 73 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-06 DEPred=-9.85D-07 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.0735D+00 3.8644D-02 Trust test= 1.02D+00 RLast= 1.29D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00270 0.00321 0.00359 0.01482 0.03605 Eigenvalues --- 0.04138 0.04376 0.04481 0.04656 0.04731 Eigenvalues --- 0.04918 0.05026 0.05107 0.05404 0.08051 Eigenvalues --- 0.10906 0.12062 0.12319 0.12383 0.12857 Eigenvalues --- 0.13809 0.14827 0.15051 0.15575 0.16084 Eigenvalues --- 0.18385 0.19358 0.22897 0.27293 0.28189 Eigenvalues --- 0.28936 0.30490 0.32780 0.33337 0.33765 Eigenvalues --- 0.33869 0.34050 0.34241 0.34462 0.34576 Eigenvalues --- 0.34662 0.34901 0.34979 0.353351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.00027637D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02792 -0.02792 Iteration 1 RMS(Cart)= 0.00018085 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89879 0.00000 0.00000 0.00002 0.00002 2.89881 R2 2.06589 -0.00001 -0.00000 -0.00002 -0.00003 2.06587 R3 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06587 R4 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 R5 2.91692 0.00001 0.00001 0.00001 0.00002 2.91694 R6 2.89682 -0.00000 -0.00000 -0.00001 -0.00001 2.89681 R7 2.07345 -0.00001 -0.00000 -0.00002 -0.00002 2.07343 R8 2.89520 0.00000 -0.00000 0.00000 0.00000 2.89520 R9 2.07092 -0.00001 -0.00001 -0.00001 -0.00002 2.07090 R10 2.06976 0.00002 -0.00000 0.00005 0.00004 2.06980 R11 2.06477 -0.00000 0.00000 -0.00001 -0.00001 2.06476 R12 2.06347 -0.00000 0.00000 -0.00000 0.00000 2.06347 R13 2.06535 -0.00000 -0.00000 -0.00001 -0.00001 2.06534 R14 2.06556 -0.00001 0.00000 -0.00001 -0.00001 2.06554 R15 2.06567 -0.00000 -0.00000 -0.00001 -0.00001 2.06566 R16 2.06677 0.00000 0.00000 0.00001 0.00001 2.06677 A1 1.93675 0.00000 0.00001 0.00002 0.00003 1.93678 A2 1.94105 -0.00000 -0.00001 -0.00004 -0.00004 1.94100 A3 1.94920 -0.00000 -0.00001 -0.00001 -0.00003 1.94917 A4 1.88069 0.00000 0.00001 0.00004 0.00005 1.88074 A5 1.87227 0.00000 0.00001 0.00003 0.00004 1.87231 A6 1.88070 0.00000 -0.00001 -0.00004 -0.00004 1.88066 A7 1.95982 0.00014 -0.00003 0.00003 -0.00001 1.95981 A8 1.94447 -0.00049 0.00001 0.00002 0.00003 1.94450 A9 1.86331 0.00038 -0.00002 0.00003 0.00001 1.86333 A10 1.97103 0.00003 0.00001 -0.00001 -0.00000 1.97103 A11 1.84803 0.00000 0.00002 -0.00004 -0.00002 1.84801 A12 1.86869 -0.00002 0.00002 -0.00004 -0.00002 1.86868 A13 2.02582 -0.00001 -0.00001 -0.00002 -0.00003 2.02580 A14 1.88962 -0.00001 -0.00001 0.00002 0.00002 1.88964 A15 1.89155 0.00003 0.00001 0.00009 0.00011 1.89166 A16 1.89231 0.00046 -0.00003 0.00001 -0.00002 1.89229 A17 1.90702 -0.00046 0.00003 -0.00005 -0.00002 1.90700 A18 1.84960 -0.00001 0.00001 -0.00007 -0.00006 1.84954 A19 1.92794 -0.00000 0.00001 -0.00004 -0.00002 1.92792 A20 1.95142 0.00000 -0.00001 0.00002 0.00001 1.95143 A21 1.95534 0.00001 -0.00000 0.00005 0.00005 1.95539 A22 1.87326 -0.00000 0.00000 -0.00005 -0.00005 1.87322 A23 1.87197 0.00000 0.00001 0.00002 0.00002 1.87199 A24 1.88004 -0.00000 -0.00000 -0.00002 -0.00002 1.88002 A25 1.93290 -0.00000 -0.00000 -0.00001 -0.00002 1.93289 A26 1.94929 0.00000 -0.00001 0.00003 0.00003 1.94932 A27 1.94464 0.00000 0.00000 -0.00001 -0.00001 1.94463 A28 1.87331 0.00000 0.00001 0.00005 0.00006 1.87337 A29 1.87955 -0.00000 -0.00001 -0.00003 -0.00004 1.87951 A30 1.88094 -0.00000 0.00000 -0.00003 -0.00002 1.88091 D1 -3.05932 -0.00019 0.00004 -0.00009 -0.00005 -3.05937 D2 0.99317 0.00007 0.00005 -0.00011 -0.00006 0.99311 D3 -1.04141 0.00012 0.00003 -0.00010 -0.00007 -1.04147 D4 -0.96599 -0.00019 0.00005 -0.00005 0.00000 -0.96599 D5 3.08649 0.00007 0.00006 -0.00007 -0.00001 3.08649 D6 1.05191 0.00012 0.00005 -0.00006 -0.00001 1.05190 D7 1.13576 -0.00019 0.00003 -0.00013 -0.00010 1.13566 D8 -1.09494 0.00006 0.00004 -0.00016 -0.00011 -1.09505 D9 -3.12952 0.00012 0.00002 -0.00014 -0.00012 -3.12964 D10 -1.25663 0.00113 -0.00000 0.00000 -0.00000 -1.25663 D11 2.89483 0.00054 0.00005 -0.00002 0.00003 2.89486 D12 0.89603 0.00054 0.00004 -0.00000 0.00004 0.89607 D13 0.95991 0.00060 -0.00001 0.00004 0.00003 0.95994 D14 -1.17182 0.00001 0.00004 0.00002 0.00006 -1.17176 D15 3.11257 0.00001 0.00003 0.00004 0.00007 3.11264 D16 2.99942 0.00059 0.00003 -0.00003 -0.00000 2.99941 D17 0.86769 0.00001 0.00008 -0.00006 0.00003 0.86772 D18 -1.13111 0.00000 0.00007 -0.00004 0.00004 -1.13107 D19 -1.05474 -0.00013 0.00005 0.00034 0.00039 -1.05435 D20 1.03216 -0.00012 0.00006 0.00041 0.00047 1.03263 D21 3.13676 -0.00012 0.00006 0.00040 0.00046 3.13722 D22 3.00381 0.00007 0.00009 0.00029 0.00038 3.00418 D23 -1.19249 0.00007 0.00010 0.00037 0.00046 -1.19202 D24 0.91212 0.00007 0.00010 0.00035 0.00045 0.91256 D25 0.97656 0.00006 0.00004 0.00037 0.00041 0.97697 D26 3.06345 0.00006 0.00005 0.00044 0.00050 3.06395 D27 -1.11513 0.00006 0.00006 0.00043 0.00048 -1.11465 D28 3.10018 -0.00023 0.00009 -0.00026 -0.00016 3.10001 D29 -1.09811 -0.00023 0.00010 -0.00033 -0.00023 -1.09834 D30 1.01433 -0.00023 0.00008 -0.00029 -0.00021 1.01412 D31 -1.05271 0.00012 0.00005 -0.00023 -0.00017 -1.05288 D32 1.03219 0.00011 0.00006 -0.00029 -0.00024 1.03196 D33 -3.13855 0.00011 0.00004 -0.00026 -0.00022 -3.13877 D34 0.95560 0.00011 0.00006 -0.00033 -0.00027 0.95533 D35 3.04050 0.00011 0.00006 -0.00039 -0.00033 3.04016 D36 -1.13025 0.00011 0.00005 -0.00036 -0.00031 -1.13056 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000630 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-5.794284D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5436 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5329 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0953 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0929 -DE/DX = 0.0 ! ! R14 R(13,14) 1.093 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0931 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.9677 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2138 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.681 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7556 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2733 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7562 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2895 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 111.41 -DE/DX = -0.0005 ! ! A9 A(1,2,17) 106.76 -DE/DX = 0.0004 ! ! A10 A(3,2,13) 112.9317 -DE/DX = 0.0 ! ! A11 A(3,2,17) 105.884 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.0683 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.0711 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.2674 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3781 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.4214 -DE/DX = 0.0005 ! ! A17 A(4,3,12) 109.264 -DE/DX = -0.0005 ! ! A18 A(11,3,12) 105.9743 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.463 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8081 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0325 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.33 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2561 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7182 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.7471 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.6863 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.4197 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3329 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.6903 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7698 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.2859 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) 56.9047 -DE/DX = 0.0001 ! ! D3 D(8,1,2,17) -59.6682 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -55.3474 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 176.8431 -DE/DX = 0.0001 ! ! D6 D(9,1,2,17) 60.2703 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 65.0741 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -62.7354 -DE/DX = 0.0001 ! ! D9 D(10,1,2,17) -179.3083 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -71.9998 -DE/DX = 0.0011 ! ! D11 D(1,2,3,11) 165.8614 -DE/DX = 0.0005 ! ! D12 D(1,2,3,12) 51.3387 -DE/DX = 0.0005 ! ! D13 D(13,2,3,4) 54.9987 -DE/DX = 0.0006 ! ! D14 D(13,2,3,11) -67.1401 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 178.3373 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 171.8538 -DE/DX = 0.0006 ! ! D17 D(17,2,3,11) 49.715 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -64.8076 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -60.432 -DE/DX = -0.0001 ! ! D20 D(1,2,13,15) 59.1382 -DE/DX = -0.0001 ! ! D21 D(1,2,13,16) 179.723 -DE/DX = -0.0001 ! ! D22 D(3,2,13,14) 172.1054 -DE/DX = 0.0001 ! ! D23 D(3,2,13,15) -68.3244 -DE/DX = 0.0001 ! ! D24 D(3,2,13,16) 52.2604 -DE/DX = 0.0001 ! ! D25 D(17,2,13,14) 55.9527 -DE/DX = 0.0001 ! ! D26 D(17,2,13,15) 175.5229 -DE/DX = 0.0001 ! ! D27 D(17,2,13,16) -63.8924 -DE/DX = 0.0001 ! ! D28 D(2,3,4,5) 177.627 -DE/DX = -0.0002 ! ! D29 D(2,3,4,6) -62.917 -DE/DX = -0.0002 ! ! D30 D(2,3,4,7) 58.117 -DE/DX = -0.0002 ! ! D31 D(11,3,4,5) -60.3156 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 59.1404 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -179.8256 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 54.7516 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 174.2076 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -64.7584 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00942895 RMS(Int)= 0.00631063 Iteration 2 RMS(Cart)= 0.00004963 RMS(Int)= 0.00631055 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00631055 Iteration 1 RMS(Cart)= 0.00631555 RMS(Int)= 0.00422805 Iteration 2 RMS(Cart)= 0.00423036 RMS(Int)= 0.00467204 Iteration 3 RMS(Cart)= 0.00283352 RMS(Int)= 0.00537568 Iteration 4 RMS(Cart)= 0.00189788 RMS(Int)= 0.00596817 Iteration 5 RMS(Cart)= 0.00127120 RMS(Int)= 0.00640406 Iteration 6 RMS(Cart)= 0.00085145 RMS(Int)= 0.00671001 Iteration 7 RMS(Cart)= 0.00057031 RMS(Int)= 0.00692034 Iteration 8 RMS(Cart)= 0.00038200 RMS(Int)= 0.00706342 Iteration 9 RMS(Cart)= 0.00025586 RMS(Int)= 0.00716018 Iteration 10 RMS(Cart)= 0.00017138 RMS(Int)= 0.00722539 Iteration 11 RMS(Cart)= 0.00011479 RMS(Int)= 0.00726924 Iteration 12 RMS(Cart)= 0.00007689 RMS(Int)= 0.00729868 Iteration 13 RMS(Cart)= 0.00005150 RMS(Int)= 0.00731844 Iteration 14 RMS(Cart)= 0.00003450 RMS(Int)= 0.00733169 Iteration 15 RMS(Cart)= 0.00002311 RMS(Int)= 0.00734057 Iteration 16 RMS(Cart)= 0.00001548 RMS(Int)= 0.00734652 Iteration 17 RMS(Cart)= 0.00001037 RMS(Int)= 0.00735051 Iteration 18 RMS(Cart)= 0.00000694 RMS(Int)= 0.00735318 Iteration 19 RMS(Cart)= 0.00000465 RMS(Int)= 0.00735497 Iteration 20 RMS(Cart)= 0.00000312 RMS(Int)= 0.00735617 Iteration 21 RMS(Cart)= 0.00000209 RMS(Int)= 0.00735697 Iteration 22 RMS(Cart)= 0.00000140 RMS(Int)= 0.00735751 Iteration 23 RMS(Cart)= 0.00000094 RMS(Int)= 0.00735787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212278 -1.551253 0.489435 2 6 0 0.135631 -0.066355 0.654559 3 6 0 1.655291 0.183662 0.758415 4 6 0 2.338276 -0.339154 2.026344 5 1 0 3.415825 -0.164443 1.979476 6 1 0 1.966444 0.160899 2.923077 7 1 0 2.189502 -1.413824 2.158885 8 1 0 -1.287635 -1.687693 0.347657 9 1 0 0.295674 -1.982526 -0.377256 10 1 0 0.075906 -2.134031 1.369053 11 1 0 1.833426 1.259770 0.652534 12 1 0 2.143576 -0.288686 -0.100741 13 6 0 -0.650140 0.519637 1.833153 14 1 0 -1.726257 0.441567 1.658123 15 1 0 -0.432715 -0.007628 2.765667 16 1 0 -0.413926 1.576736 1.984550 17 1 0 -0.195168 0.463706 -0.247375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534023 0.000000 3 C 2.563219 1.543588 0.000000 4 C 3.215058 2.609188 1.532139 0.000000 5 H 4.160119 3.539025 2.170633 1.092626 0.000000 6 H 3.687940 2.923986 2.187029 1.091990 1.759811 7 H 2.928224 2.880461 2.190584 1.092985 1.759832 8 H 1.093211 2.179131 3.511625 4.217082 5.206310 9 H 1.093236 2.182193 2.798335 3.556710 4.312186 10 H 1.093805 2.188459 2.870373 2.961745 3.925169 11 H 3.480425 2.154326 1.095879 2.167668 2.508613 12 H 2.737230 2.156792 1.095300 2.136574 2.441589 13 C 2.507167 1.532940 2.565727 3.115362 4.125705 14 H 2.762118 2.175259 3.508683 4.155183 5.187631 15 H 2.759094 2.187062 2.902658 2.887022 3.931150 16 H 3.472801 2.184179 2.779518 3.353655 4.206984 17 H 2.145516 1.097213 2.124673 3.497531 4.288672 6 7 8 9 10 6 H 0.000000 7 H 1.764510 0.000000 8 H 4.543029 3.930144 0.000000 9 H 4.275270 3.215900 1.766152 0.000000 10 H 3.354970 2.368506 1.761168 1.766592 0.000000 11 H 2.525980 3.089334 4.303663 3.733314 3.888466 12 H 3.062185 2.524669 3.732491 2.521962 3.137014 13 C 2.857121 3.450788 2.735947 3.470056 2.790069 14 H 3.913428 4.361926 2.538397 3.755955 3.156748 15 H 2.410216 3.036707 3.065987 3.782689 2.594381 16 H 2.924310 3.968838 3.754902 4.330128 3.793226 17 H 3.849158 3.873223 2.485169 2.498369 3.071573 11 12 13 14 15 11 H 0.000000 12 H 1.749666 0.000000 13 C 2.847764 3.492589 0.000000 14 H 3.788405 4.313058 1.093050 0.000000 15 H 3.347690 3.864267 1.093099 1.761159 0.000000 16 H 2.631602 3.790653 1.093699 1.765610 1.766552 17 H 2.357700 2.461162 2.130428 2.444513 3.058922 16 17 16 H 0.000000 17 H 2.503633 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0949123 3.6752616 3.0000778 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6356715358 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.77D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.001042 0.003426 -0.002220 Rot= 1.000000 0.000385 -0.000071 0.000219 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.831698461 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001462901 -0.000168654 -0.002413464 2 6 -0.001418555 -0.001026417 0.002132783 3 6 0.000070074 -0.002826129 -0.000641957 4 6 -0.000304017 0.001792190 0.000955859 5 1 -0.000030351 0.000074109 0.000029749 6 1 0.000149326 -0.000148515 0.000454871 7 1 -0.000106960 0.000350632 -0.000433878 8 1 0.000141344 0.000155774 -0.000081849 9 1 -0.000050244 -0.000590276 -0.000130517 10 1 -0.000033796 0.000495491 -0.000144566 11 1 0.000828474 -0.000421959 0.001851736 12 1 -0.001086132 0.000912396 -0.001749616 13 6 0.000727002 0.002862604 0.000402954 14 1 0.000092638 0.000007079 -0.000051991 15 1 0.000134628 -0.000004109 -0.000073771 16 1 -0.000223105 0.000229085 0.000348335 17 1 -0.000353227 -0.001693300 -0.000454679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862604 RMS 0.001002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003474541 RMS 0.000778376 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 74 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00270 0.00321 0.00359 0.01478 0.03621 Eigenvalues --- 0.04118 0.04358 0.04475 0.04655 0.04731 Eigenvalues --- 0.04917 0.05024 0.05105 0.05410 0.08058 Eigenvalues --- 0.10913 0.12062 0.12319 0.12384 0.12864 Eigenvalues --- 0.13796 0.14823 0.15052 0.15573 0.16088 Eigenvalues --- 0.18390 0.19351 0.22879 0.27290 0.28183 Eigenvalues --- 0.28940 0.30486 0.32780 0.33337 0.33759 Eigenvalues --- 0.33869 0.34050 0.34241 0.34467 0.34576 Eigenvalues --- 0.34662 0.34906 0.34980 0.353351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.28445849D-04 EMin= 2.69691721D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02401583 RMS(Int)= 0.00031638 Iteration 2 RMS(Cart)= 0.00034977 RMS(Int)= 0.00005926 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005926 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89888 0.00006 0.00000 -0.00019 -0.00019 2.89870 R2 2.06587 -0.00015 0.00000 -0.00027 -0.00027 2.06560 R3 2.06592 0.00031 0.00000 0.00024 0.00024 2.06615 R4 2.06699 -0.00039 0.00000 -0.00059 -0.00059 2.06641 R5 2.91696 -0.00048 0.00000 -0.00119 -0.00119 2.91576 R6 2.89684 0.00129 0.00000 0.00075 0.00075 2.89759 R7 2.07343 -0.00034 0.00000 -0.00019 -0.00019 2.07324 R8 2.89532 0.00000 0.00000 -0.00018 -0.00018 2.89515 R9 2.07091 -0.00046 0.00000 -0.00018 -0.00018 2.07073 R10 2.06982 0.00049 0.00000 0.00082 0.00082 2.07064 R11 2.06476 -0.00002 0.00000 -0.00007 -0.00007 2.06470 R12 2.06356 0.00025 0.00000 0.00024 0.00024 2.06381 R13 2.06544 -0.00038 0.00000 -0.00073 -0.00073 2.06472 R14 2.06556 -0.00008 0.00000 -0.00009 -0.00009 2.06548 R15 2.06566 -0.00004 0.00000 0.00003 0.00003 2.06569 R16 2.06679 0.00022 0.00000 -0.00002 -0.00002 2.06677 A1 1.93677 -0.00025 0.00000 -0.00098 -0.00098 1.93579 A2 1.94101 0.00089 0.00000 0.00103 0.00103 1.94205 A3 1.94918 -0.00060 0.00000 0.00001 0.00001 1.94919 A4 1.88073 -0.00024 0.00000 -0.00016 -0.00016 1.88057 A5 1.87231 0.00029 0.00000 0.00014 0.00014 1.87245 A6 1.88067 -0.00010 0.00000 -0.00006 -0.00006 1.88060 A7 1.96850 -0.00123 0.00000 -0.00542 -0.00554 1.96297 A8 1.91403 0.00347 0.00000 0.02767 0.02772 1.94175 A9 1.88680 -0.00138 0.00000 -0.01989 -0.01994 1.86685 A10 1.97251 -0.00185 0.00000 -0.00495 -0.00501 1.96751 A11 1.84822 0.00120 0.00000 -0.00026 -0.00038 1.84784 A12 1.86794 -0.00031 0.00000 0.00081 0.00094 1.86889 A13 2.02558 0.00030 0.00000 0.00127 0.00113 2.02672 A14 1.88870 0.00100 0.00000 0.00096 0.00082 1.88953 A15 1.89258 -0.00129 0.00000 -0.00143 -0.00160 1.89099 A16 1.92045 -0.00181 0.00000 -0.02421 -0.02418 1.89627 A17 1.87890 0.00175 0.00000 0.02424 0.02426 1.90317 A18 1.84961 0.00003 0.00000 -0.00060 -0.00044 1.84917 A19 1.92790 -0.00002 0.00000 -0.00061 -0.00061 1.92729 A20 1.95145 0.00076 0.00000 0.00123 0.00123 1.95268 A21 1.95540 -0.00073 0.00000 -0.00015 -0.00015 1.95525 A22 1.87320 -0.00025 0.00000 -0.00088 -0.00088 1.87232 A23 1.87199 0.00024 0.00000 0.00019 0.00019 1.87218 A24 1.88002 -0.00000 0.00000 0.00016 0.00016 1.88019 A25 1.93289 -0.00015 0.00000 0.00082 0.00082 1.93371 A26 1.94932 -0.00028 0.00000 -0.00007 -0.00007 1.94925 A27 1.94464 0.00066 0.00000 -0.00056 -0.00056 1.94408 A28 1.87337 0.00014 0.00000 -0.00003 -0.00003 1.87335 A29 1.87951 -0.00020 0.00000 -0.00003 -0.00003 1.87948 A30 1.88091 -0.00018 0.00000 -0.00014 -0.00014 1.88077 D1 -3.07115 -0.00024 0.00000 0.02320 0.02317 -3.04799 D2 0.99711 0.00039 0.00000 0.01192 0.01184 1.00895 D3 -1.03372 -0.00035 0.00000 0.00712 0.00723 -1.02649 D4 -0.97779 -0.00011 0.00000 0.02304 0.02301 -0.95479 D5 3.09047 0.00051 0.00000 0.01176 0.01168 3.10215 D6 1.05964 -0.00023 0.00000 0.00696 0.00707 1.06671 D7 1.12388 -0.00004 0.00000 0.02367 0.02364 1.14752 D8 -1.09105 0.00059 0.00000 0.01240 0.01232 -1.07873 D9 -3.12187 -0.00015 0.00000 0.00759 0.00770 -3.11417 D10 -1.18683 -0.00196 0.00000 0.00000 0.00001 -1.18682 D11 2.92833 -0.00058 0.00000 0.03053 0.03055 2.95888 D12 0.92946 -0.00047 0.00000 0.03147 0.03146 0.96093 D13 0.99664 0.00025 0.00000 0.02910 0.02906 1.02570 D14 -1.17139 0.00163 0.00000 0.05963 0.05960 -1.11178 D15 3.11293 0.00174 0.00000 0.06057 0.06052 -3.10974 D16 3.03615 -0.00037 0.00000 0.02727 0.02730 3.06345 D17 0.86813 0.00102 0.00000 0.05780 0.05785 0.92597 D18 -1.13074 0.00113 0.00000 0.05875 0.05876 -1.07198 D19 -1.06214 -0.00002 0.00000 0.01394 0.01393 -1.04821 D20 1.02484 -0.00013 0.00000 0.01442 0.01441 1.03925 D21 3.12942 -0.00010 0.00000 0.01380 0.01379 -3.13998 D22 3.00839 0.00025 0.00000 0.00285 0.00281 3.01120 D23 -1.18782 0.00014 0.00000 0.00332 0.00329 -1.18453 D24 0.91676 0.00017 0.00000 0.00271 0.00267 0.91943 D25 0.98056 -0.00001 0.00000 0.00538 0.00543 0.98599 D26 3.06753 -0.00011 0.00000 0.00586 0.00591 3.07344 D27 -1.11107 -0.00008 0.00000 0.00524 0.00529 -1.10578 D28 3.08589 -0.00015 0.00000 0.02469 0.02470 3.11059 D29 -1.11249 0.00002 0.00000 0.02398 0.02399 -1.08849 D30 1.00001 0.00004 0.00000 0.02497 0.02498 1.02499 D31 -1.04575 -0.00007 0.00000 0.00700 0.00709 -1.03866 D32 1.03906 0.00010 0.00000 0.00629 0.00638 1.04544 D33 -3.13163 0.00012 0.00000 0.00727 0.00736 -3.12427 D34 0.96231 -0.00001 0.00000 0.00701 0.00691 0.96922 D35 3.04712 0.00015 0.00000 0.00630 0.00620 3.05332 D36 -1.12357 0.00017 0.00000 0.00728 0.00718 -1.11638 Item Value Threshold Converged? Maximum Force 0.002621 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.080133 0.001800 NO RMS Displacement 0.024003 0.001200 NO Predicted change in Energy=-2.708040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207986 -1.560389 0.490100 2 6 0 0.129357 -0.074138 0.663821 3 6 0 1.648363 0.178233 0.762001 4 6 0 2.340091 -0.351446 2.022205 5 1 0 3.413333 -0.150940 1.980933 6 1 0 1.955984 0.123568 2.927494 7 1 0 2.215950 -1.431124 2.134720 8 1 0 -1.279904 -1.700911 0.328727 9 1 0 0.317213 -1.988684 -0.367904 10 1 0 0.066630 -2.142937 1.373817 11 1 0 1.822113 1.258048 0.694521 12 1 0 2.128464 -0.259707 -0.120240 13 6 0 -0.650007 0.539775 1.832936 14 1 0 -1.727193 0.458321 1.666527 15 1 0 -0.427094 0.034776 2.776432 16 1 0 -0.412314 1.600000 1.957743 17 1 0 -0.201569 0.437936 -0.248276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533924 0.000000 3 C 2.557884 1.542956 0.000000 4 C 3.209608 2.609493 1.532045 0.000000 5 H 4.162100 3.539094 2.170085 1.092591 0.000000 6 H 3.668701 2.915454 2.187916 1.092119 1.759318 7 H 2.932055 2.891163 2.190101 1.092600 1.759616 8 H 1.093067 2.178232 3.506232 4.218209 5.211398 9 H 1.093362 2.182941 2.782836 3.533441 4.298872 10 H 1.093495 2.188140 2.874723 2.966222 3.941708 11 H 3.479465 2.154318 1.095784 2.149771 2.484368 12 H 2.742861 2.155369 1.095736 2.154826 2.465288 13 C 2.531656 1.533338 2.561273 3.125825 4.124284 14 H 2.786963 2.176168 3.505852 4.162334 5.186044 15 H 2.796404 2.187379 2.895866 2.894018 3.926346 16 H 3.490528 2.184120 2.774457 3.374615 4.207363 17 H 2.130386 1.097111 2.123760 3.498320 4.287618 6 7 8 9 10 6 H 0.000000 7 H 1.764409 0.000000 8 H 4.533573 3.944032 0.000000 9 H 4.243445 3.190486 1.766037 0.000000 10 H 3.334759 2.388561 1.760896 1.766403 0.000000 11 H 2.508213 3.075862 4.302529 3.732926 3.887140 12 H 3.076578 2.542580 3.727682 2.516213 3.167005 13 C 2.857004 3.491306 2.771297 3.488884 2.814480 14 H 3.907415 4.397451 2.579158 3.782371 3.173329 15 H 2.389512 3.089715 3.119480 3.812510 2.636954 16 H 2.954505 4.015819 3.781854 4.338144 3.818367 17 H 3.852191 3.875107 2.463819 2.484336 3.060069 11 12 13 14 15 11 H 0.000000 12 H 1.749648 0.000000 13 C 2.814833 3.489121 0.000000 14 H 3.765890 4.309778 1.093003 0.000000 15 H 3.299952 3.874056 1.093114 1.761118 0.000000 16 H 2.589465 3.772543 1.093687 1.765543 1.766464 17 H 2.378390 2.435601 2.131411 2.448349 3.059781 16 17 16 H 0.000000 17 H 2.502265 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0448325 3.6920546 2.9884142 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5341696359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.96D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001877 -0.004174 0.002025 Rot= 0.999999 0.000646 -0.000251 0.000800 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831968068 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136197 -0.000011746 0.000625897 2 6 0.000047666 -0.000069521 -0.000953061 3 6 -0.000043733 0.000612063 0.000536741 4 6 0.000151377 -0.000458522 -0.000267805 5 1 0.000027834 -0.000006623 0.000006389 6 1 -0.000059860 -0.000010903 0.000004285 7 1 0.000000317 -0.000032671 -0.000045608 8 1 -0.000046961 -0.000004003 -0.000023275 9 1 -0.000010144 -0.000009248 -0.000010836 10 1 -0.000021609 0.000014707 0.000025720 11 1 0.000021169 0.000005575 0.000056242 12 1 -0.000116941 0.000029181 0.000076908 13 6 0.000028186 0.000094617 -0.000008001 14 1 -0.000043280 -0.000030659 0.000021608 15 1 -0.000002906 -0.000036621 0.000014547 16 1 -0.000001437 -0.000023622 -0.000005928 17 1 -0.000065876 -0.000062005 -0.000053823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953061 RMS 0.000215020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537018 RMS 0.000108117 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 74 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-04 DEPred=-2.71D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.0735D+00 4.7391D-01 Trust test= 9.96D-01 RLast= 1.58D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00321 0.00359 0.01511 0.03606 Eigenvalues --- 0.04133 0.04366 0.04480 0.04656 0.04727 Eigenvalues --- 0.04920 0.05024 0.05108 0.05406 0.08055 Eigenvalues --- 0.10822 0.12061 0.12307 0.12380 0.12856 Eigenvalues --- 0.13817 0.14803 0.15048 0.15539 0.16076 Eigenvalues --- 0.18343 0.19386 0.22894 0.27277 0.28220 Eigenvalues --- 0.28938 0.30492 0.32803 0.33337 0.33760 Eigenvalues --- 0.33870 0.34046 0.34247 0.34463 0.34577 Eigenvalues --- 0.34663 0.34909 0.34979 0.353421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.50141906D-06 EMin= 2.68824735D-03 Quartic linear search produced a step of 0.02291. Iteration 1 RMS(Cart)= 0.00228758 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89870 -0.00007 -0.00000 -0.00011 -0.00012 2.89858 R2 2.06560 0.00005 -0.00001 0.00019 0.00018 2.06578 R3 2.06615 0.00001 0.00001 -0.00001 -0.00000 2.06615 R4 2.06641 0.00001 -0.00001 0.00001 -0.00000 2.06640 R5 2.91576 0.00003 -0.00003 0.00025 0.00022 2.91599 R6 2.89759 0.00003 0.00002 -0.00008 -0.00006 2.89753 R7 2.07324 0.00004 -0.00000 0.00011 0.00010 2.07334 R8 2.89515 -0.00002 -0.00000 -0.00002 -0.00002 2.89512 R9 2.07073 0.00000 -0.00000 0.00004 0.00003 2.07076 R10 2.07064 -0.00012 0.00002 -0.00043 -0.00041 2.07023 R11 2.06470 0.00003 -0.00000 0.00003 0.00003 2.06473 R12 2.06381 0.00002 0.00001 0.00002 0.00002 2.06383 R13 2.06472 0.00003 -0.00002 0.00015 0.00014 2.06485 R14 2.06548 0.00004 -0.00000 0.00010 0.00010 2.06558 R15 2.06569 0.00003 0.00000 0.00009 0.00009 2.06578 R16 2.06677 -0.00002 -0.00000 -0.00009 -0.00009 2.06668 A1 1.93579 -0.00001 -0.00002 -0.00005 -0.00007 1.93572 A2 1.94205 0.00002 0.00002 0.00013 0.00015 1.94220 A3 1.94919 -0.00002 0.00000 -0.00011 -0.00011 1.94907 A4 1.88057 -0.00001 -0.00000 -0.00021 -0.00022 1.88036 A5 1.87245 0.00001 0.00000 -0.00008 -0.00008 1.87237 A6 1.88060 0.00001 -0.00000 0.00033 0.00033 1.88093 A7 1.96297 -0.00002 -0.00013 -0.00071 -0.00084 1.96212 A8 1.94175 -0.00020 0.00064 -0.00048 0.00016 1.94191 A9 1.86685 0.00017 -0.00046 -0.00024 -0.00070 1.86615 A10 1.96751 0.00004 -0.00011 0.00055 0.00044 1.96794 A11 1.84784 0.00005 -0.00001 0.00058 0.00057 1.84840 A12 1.86889 -0.00002 0.00002 0.00038 0.00040 1.86929 A13 2.02672 -0.00002 0.00003 -0.00017 -0.00015 2.02657 A14 1.88953 0.00002 0.00002 0.00011 0.00013 1.88965 A15 1.89099 -0.00002 -0.00004 -0.00023 -0.00027 1.89072 A16 1.89627 0.00019 -0.00055 -0.00016 -0.00071 1.89556 A17 1.90317 -0.00018 0.00056 0.00009 0.00065 1.90381 A18 1.84917 0.00001 -0.00001 0.00042 0.00042 1.84959 A19 1.92729 0.00004 -0.00001 0.00028 0.00027 1.92756 A20 1.95268 -0.00003 0.00003 -0.00023 -0.00020 1.95249 A21 1.95525 -0.00006 -0.00000 -0.00041 -0.00041 1.95484 A22 1.87232 0.00002 -0.00002 0.00046 0.00044 1.87275 A23 1.87218 0.00000 0.00000 -0.00006 -0.00006 1.87212 A24 1.88019 0.00003 0.00000 -0.00001 -0.00001 1.88018 A25 1.93371 0.00002 0.00002 0.00005 0.00007 1.93378 A26 1.94925 -0.00003 -0.00000 -0.00027 -0.00027 1.94898 A27 1.94408 0.00000 -0.00001 0.00019 0.00018 1.94425 A28 1.87335 -0.00002 -0.00000 -0.00030 -0.00030 1.87304 A29 1.87948 0.00001 -0.00000 0.00022 0.00022 1.87970 A30 1.88077 0.00002 -0.00000 0.00011 0.00011 1.88088 D1 -3.04799 -0.00009 0.00053 0.00287 0.00340 -3.04459 D2 1.00895 0.00004 0.00027 0.00309 0.00336 1.01231 D3 -1.02649 0.00007 0.00017 0.00304 0.00321 -1.02328 D4 -0.95479 -0.00009 0.00053 0.00265 0.00318 -0.95161 D5 3.10215 0.00003 0.00027 0.00287 0.00314 3.10529 D6 1.06671 0.00006 0.00016 0.00282 0.00298 1.06969 D7 1.14752 -0.00007 0.00054 0.00308 0.00362 1.15114 D8 -1.07873 0.00005 0.00028 0.00330 0.00358 -1.07514 D9 -3.11417 0.00008 0.00018 0.00325 0.00343 -3.11074 D10 -1.18682 0.00054 0.00000 0.00000 -0.00000 -1.18682 D11 2.95888 0.00028 0.00070 0.00024 0.00094 2.95983 D12 0.96093 0.00026 0.00072 -0.00019 0.00053 0.96146 D13 1.02570 0.00028 0.00067 -0.00079 -0.00012 1.02558 D14 -1.11178 0.00002 0.00137 -0.00054 0.00082 -1.11096 D15 -3.10974 0.00000 0.00139 -0.00098 0.00041 -3.10933 D16 3.06345 0.00031 0.00063 0.00032 0.00094 3.06439 D17 0.92597 0.00006 0.00133 0.00056 0.00189 0.92786 D18 -1.07198 0.00004 0.00135 0.00013 0.00147 -1.07051 D19 -1.04821 -0.00007 0.00032 0.00088 0.00120 -1.04701 D20 1.03925 -0.00009 0.00033 0.00036 0.00069 1.03993 D21 -3.13998 -0.00009 0.00032 0.00045 0.00076 -3.13921 D22 3.01120 0.00010 0.00006 0.00180 0.00186 3.01306 D23 -1.18453 0.00007 0.00008 0.00127 0.00134 -1.18319 D24 0.91943 0.00008 0.00006 0.00136 0.00142 0.92085 D25 0.98599 0.00002 0.00012 0.00056 0.00068 0.98667 D26 3.07344 -0.00000 0.00014 0.00003 0.00017 3.07361 D27 -1.10578 -0.00000 0.00012 0.00012 0.00025 -1.10553 D28 3.11059 -0.00012 0.00057 0.00466 0.00523 3.11582 D29 -1.08849 -0.00008 0.00055 0.00528 0.00583 -1.08266 D30 1.02499 -0.00011 0.00057 0.00481 0.00539 1.03037 D31 -1.03866 0.00005 0.00016 0.00456 0.00472 -1.03394 D32 1.04544 0.00008 0.00015 0.00518 0.00532 1.05076 D33 -3.12427 0.00006 0.00017 0.00471 0.00488 -3.11939 D34 0.96922 0.00007 0.00016 0.00502 0.00518 0.97440 D35 3.05332 0.00011 0.00014 0.00564 0.00578 3.05910 D36 -1.11638 0.00008 0.00016 0.00517 0.00533 -1.11105 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008164 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-8.782532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207850 -1.559979 0.490746 2 6 0 0.129178 -0.073663 0.663989 3 6 0 1.648492 0.177837 0.761498 4 6 0 2.340220 -0.352074 2.021591 5 1 0 3.412839 -0.147709 1.982655 6 1 0 1.952452 0.119248 2.927263 7 1 0 2.219720 -1.432546 2.131107 8 1 0 -1.279411 -1.700439 0.326319 9 1 0 0.319586 -1.989286 -0.365374 10 1 0 0.063890 -2.141550 1.375991 11 1 0 1.822923 1.257602 0.694714 12 1 0 2.127543 -0.260096 -0.121045 13 6 0 -0.649872 0.540561 1.833105 14 1 0 -1.727171 0.457840 1.667700 15 1 0 -0.425865 0.036185 2.776732 16 1 0 -0.412995 1.601015 1.957103 17 1 0 -0.202247 0.437434 -0.248540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533863 0.000000 3 C 2.557209 1.543074 0.000000 4 C 3.208611 2.609464 1.532034 0.000000 5 H 4.162894 3.539321 2.170282 1.092608 0.000000 6 H 3.663786 2.912723 2.187776 1.092132 1.759625 7 H 2.932597 2.892985 2.189855 1.092672 1.759652 8 H 1.093164 2.178197 3.505698 4.218265 5.212641 9 H 1.093360 2.182992 2.780693 3.530018 4.298007 10 H 1.093493 2.188004 2.875434 2.966597 3.944477 11 H 3.479138 2.154527 1.095800 2.149245 2.482242 12 H 2.741905 2.155111 1.095517 2.155129 2.467827 13 C 2.531715 1.533304 2.561716 3.126176 4.123312 14 H 2.786601 2.176226 3.506381 4.162315 5.185131 15 H 2.796606 2.187195 2.895547 2.893478 3.924286 16 H 3.490583 2.184180 2.775723 3.376227 4.206625 17 H 2.129843 1.097166 2.124336 3.498708 4.288294 6 7 8 9 10 6 H 0.000000 7 H 1.764472 0.000000 8 H 4.530023 3.946257 0.000000 9 H 4.237173 3.186360 1.765974 0.000000 10 H 3.329313 2.391755 1.760922 1.766612 0.000000 11 H 2.509363 3.075316 4.302348 3.731768 3.887489 12 H 3.076808 2.540733 3.725863 2.513663 3.168541 13 C 2.854257 3.495214 2.772869 3.489024 2.812850 14 H 3.903943 4.400710 2.580302 3.782992 3.170144 15 H 2.384524 3.094047 3.122327 3.811964 2.635235 16 H 2.955027 4.020443 3.782820 4.338299 3.817316 17 H 3.850935 3.876270 2.461960 2.484941 3.059590 11 12 13 14 15 11 H 0.000000 12 H 1.749761 0.000000 13 C 2.815102 3.489096 0.000000 14 H 3.766894 4.309741 1.093057 0.000000 15 H 3.299047 3.873602 1.093164 1.761006 0.000000 16 H 2.590539 3.773165 1.093640 1.765691 1.766536 17 H 2.379857 2.435308 2.131724 2.449038 3.059948 16 17 16 H 0.000000 17 H 2.502638 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0444004 3.6927049 2.9887877 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5385437019 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.96D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000110 0.000199 0.000086 Rot= 1.000000 0.000028 -0.000059 0.000072 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831969016 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029926 -0.000063172 0.000667737 2 6 0.000114965 -0.000164351 -0.001055349 3 6 -0.000176639 0.000848302 0.000700781 4 6 0.000109922 -0.000617861 -0.000312568 5 1 0.000004686 0.000003195 0.000003159 6 1 -0.000002197 0.000000446 -0.000006179 7 1 0.000007237 0.000003927 -0.000010574 8 1 -0.000001291 -0.000005793 0.000002216 9 1 0.000002169 -0.000004000 0.000000977 10 1 0.000002162 -0.000011746 0.000006333 11 1 -0.000006227 0.000009551 -0.000008836 12 1 -0.000013201 -0.000002385 0.000009627 13 6 0.000009608 0.000008893 0.000009403 14 1 -0.000008661 -0.000004785 0.000003665 15 1 -0.000011480 -0.000004178 -0.000004904 16 1 0.000000611 -0.000002603 -0.000008474 17 1 -0.000001740 0.000006560 0.000002987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055349 RMS 0.000255905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603082 RMS 0.000116072 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 74 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.48D-07 DEPred=-8.78D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.94D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00247 0.00316 0.00354 0.01513 0.03647 Eigenvalues --- 0.04146 0.04415 0.04487 0.04651 0.04770 Eigenvalues --- 0.04932 0.05007 0.05114 0.05408 0.08039 Eigenvalues --- 0.10912 0.12061 0.12286 0.12383 0.12858 Eigenvalues --- 0.13708 0.14731 0.15060 0.15587 0.16090 Eigenvalues --- 0.18428 0.19346 0.22893 0.27235 0.28398 Eigenvalues --- 0.28947 0.30486 0.32753 0.33323 0.33768 Eigenvalues --- 0.33860 0.34045 0.34243 0.34503 0.34576 Eigenvalues --- 0.34660 0.34902 0.34948 0.353351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.05617940D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14802 -0.14802 Iteration 1 RMS(Cart)= 0.00040356 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89858 0.00001 -0.00002 0.00004 0.00002 2.89860 R2 2.06578 0.00000 0.00003 -0.00001 0.00001 2.06579 R3 2.06615 0.00000 -0.00000 0.00000 0.00000 2.06615 R4 2.06640 0.00001 -0.00000 0.00003 0.00003 2.06643 R5 2.91599 -0.00001 0.00003 -0.00006 -0.00003 2.91596 R6 2.89753 0.00000 -0.00001 0.00001 0.00000 2.89753 R7 2.07334 0.00000 0.00002 -0.00000 0.00001 2.07335 R8 2.89512 0.00000 -0.00000 0.00000 0.00000 2.89513 R9 2.07076 0.00001 0.00000 0.00002 0.00002 2.07078 R10 2.07023 -0.00001 -0.00006 0.00002 -0.00005 2.07018 R11 2.06473 0.00000 0.00000 0.00001 0.00001 2.06474 R12 2.06383 -0.00000 0.00000 -0.00002 -0.00002 2.06381 R13 2.06485 -0.00000 0.00002 -0.00002 -0.00000 2.06485 R14 2.06558 0.00001 0.00002 0.00001 0.00002 2.06560 R15 2.06578 -0.00001 0.00001 -0.00002 -0.00001 2.06577 R16 2.06668 -0.00000 -0.00001 -0.00000 -0.00001 2.06667 A1 1.93572 0.00000 -0.00001 0.00005 0.00004 1.93576 A2 1.94220 0.00000 0.00002 -0.00001 0.00001 1.94221 A3 1.94907 0.00001 -0.00002 0.00005 0.00003 1.94910 A4 1.88036 -0.00000 -0.00003 0.00002 -0.00002 1.88034 A5 1.87237 -0.00001 -0.00001 -0.00003 -0.00004 1.87234 A6 1.88093 -0.00001 0.00005 -0.00008 -0.00003 1.88091 A7 1.96212 0.00007 -0.00013 0.00009 -0.00004 1.96208 A8 1.94191 -0.00026 0.00002 0.00002 0.00005 1.94196 A9 1.86615 0.00021 -0.00010 0.00010 -0.00001 1.86615 A10 1.96794 0.00002 0.00006 0.00006 0.00013 1.96807 A11 1.84840 -0.00000 0.00008 -0.00013 -0.00005 1.84836 A12 1.86929 -0.00001 0.00006 -0.00016 -0.00010 1.86919 A13 2.02657 -0.00001 -0.00002 -0.00008 -0.00010 2.02647 A14 1.88965 -0.00001 0.00002 -0.00003 -0.00001 1.88964 A15 1.89072 0.00001 -0.00004 -0.00001 -0.00005 1.89067 A16 1.89556 0.00026 -0.00011 0.00020 0.00010 1.89565 A17 1.90381 -0.00024 0.00010 -0.00007 0.00002 1.90383 A18 1.84959 -0.00000 0.00006 -0.00000 0.00006 1.84965 A19 1.92756 0.00001 0.00004 0.00002 0.00006 1.92762 A20 1.95249 -0.00001 -0.00003 0.00001 -0.00001 1.95247 A21 1.95484 -0.00001 -0.00006 -0.00003 -0.00009 1.95474 A22 1.87275 -0.00000 0.00006 -0.00005 0.00002 1.87277 A23 1.87212 -0.00000 -0.00001 -0.00002 -0.00002 1.87210 A24 1.88018 0.00001 -0.00000 0.00006 0.00005 1.88023 A25 1.93378 0.00000 0.00001 -0.00004 -0.00003 1.93375 A26 1.94898 0.00001 -0.00004 0.00010 0.00006 1.94905 A27 1.94425 -0.00001 0.00003 -0.00008 -0.00005 1.94420 A28 1.87304 -0.00001 -0.00004 -0.00004 -0.00009 1.87296 A29 1.87970 0.00000 0.00003 -0.00002 0.00002 1.87971 A30 1.88088 0.00001 0.00002 0.00007 0.00008 1.88096 D1 -3.04459 -0.00010 0.00050 -0.00026 0.00024 -3.04435 D2 1.01231 0.00003 0.00050 -0.00044 0.00006 1.01237 D3 -1.02328 0.00007 0.00047 -0.00032 0.00016 -1.02312 D4 -0.95161 -0.00010 0.00047 -0.00022 0.00025 -0.95136 D5 3.10529 0.00003 0.00046 -0.00039 0.00007 3.10536 D6 1.06969 0.00007 0.00044 -0.00027 0.00017 1.06986 D7 1.15114 -0.00010 0.00054 -0.00029 0.00024 1.15138 D8 -1.07514 0.00003 0.00053 -0.00047 0.00006 -1.07508 D9 -3.11074 0.00007 0.00051 -0.00035 0.00016 -3.11058 D10 -1.18682 0.00060 -0.00000 0.00000 -0.00000 -1.18682 D11 2.95983 0.00028 0.00014 -0.00018 -0.00005 2.95978 D12 0.96146 0.00029 0.00008 -0.00016 -0.00008 0.96138 D13 1.02558 0.00032 -0.00002 0.00016 0.00014 1.02572 D14 -1.11096 0.00000 0.00012 -0.00003 0.00009 -1.11087 D15 -3.10933 0.00001 0.00006 -0.00000 0.00006 -3.10927 D16 3.06439 0.00032 0.00014 -0.00008 0.00005 3.06445 D17 0.92786 -0.00000 0.00028 -0.00027 0.00001 0.92787 D18 -1.07051 0.00000 0.00022 -0.00025 -0.00003 -1.07054 D19 -1.04701 -0.00007 0.00018 -0.00031 -0.00013 -1.04714 D20 1.03993 -0.00007 0.00010 -0.00032 -0.00022 1.03972 D21 -3.13921 -0.00007 0.00011 -0.00021 -0.00010 -3.13931 D22 3.01306 0.00004 0.00028 -0.00050 -0.00022 3.01283 D23 -1.18319 0.00003 0.00020 -0.00051 -0.00031 -1.18350 D24 0.92085 0.00004 0.00021 -0.00040 -0.00019 0.92066 D25 0.98667 0.00003 0.00010 -0.00027 -0.00017 0.98650 D26 3.07361 0.00003 0.00002 -0.00028 -0.00026 3.07336 D27 -1.10553 0.00003 0.00004 -0.00018 -0.00014 -1.10567 D28 3.11582 -0.00012 0.00077 0.00026 0.00103 3.11685 D29 -1.08266 -0.00012 0.00086 0.00022 0.00108 -1.08158 D30 1.03037 -0.00012 0.00080 0.00028 0.00108 1.03145 D31 -1.03394 0.00006 0.00070 0.00032 0.00102 -1.03292 D32 1.05076 0.00006 0.00079 0.00028 0.00107 1.05184 D33 -3.11939 0.00006 0.00072 0.00034 0.00107 -3.11832 D34 0.97440 0.00007 0.00077 0.00038 0.00115 0.97555 D35 3.05910 0.00007 0.00086 0.00035 0.00120 3.06030 D36 -1.11105 0.00007 0.00079 0.00041 0.00120 -1.10985 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001623 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-2.330091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5339 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5431 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5333 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0958 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0921 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0927 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0932 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.9086 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2797 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6738 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7364 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2791 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7695 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4213 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 111.2631 -DE/DX = -0.0003 ! ! A9 A(1,2,17) 106.9228 -DE/DX = 0.0002 ! ! A10 A(3,2,13) 112.7549 -DE/DX = 0.0 ! ! A11 A(3,2,17) 105.9057 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.1024 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1139 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.2691 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.33 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.6074 -DE/DX = 0.0003 ! ! A17 A(4,3,12) 109.0803 -DE/DX = -0.0002 ! ! A18 A(11,3,12) 105.9737 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.441 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8692 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0039 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3009 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2648 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7264 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.7973 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.6685 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3975 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3175 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.6988 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7663 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.4419 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) 58.0013 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -58.6297 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -54.5234 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 177.9199 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 61.2888 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 65.9555 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -61.6013 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -178.2323 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -67.9998 -DE/DX = 0.0006 ! ! D11 D(1,2,3,11) 169.5855 -DE/DX = 0.0003 ! ! D12 D(1,2,3,12) 55.0875 -DE/DX = 0.0003 ! ! D13 D(13,2,3,4) 58.7613 -DE/DX = 0.0003 ! ! D14 D(13,2,3,11) -63.6533 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -178.1514 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 175.5769 -DE/DX = 0.0003 ! ! D17 D(17,2,3,11) 53.1622 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -61.3358 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.989 -DE/DX = -0.0001 ! ! D20 D(1,2,13,15) 59.5838 -DE/DX = -0.0001 ! ! D21 D(1,2,13,16) -179.8636 -DE/DX = -0.0001 ! ! D22 D(3,2,13,14) 172.6353 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -67.7918 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 52.7607 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 56.5322 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 176.1051 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -63.3424 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 178.5234 -DE/DX = -0.0001 ! ! D29 D(2,3,4,6) -62.032 -DE/DX = -0.0001 ! ! D30 D(2,3,4,7) 59.036 -DE/DX = -0.0001 ! ! D31 D(11,3,4,5) -59.2402 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 60.2044 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -178.7276 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 55.8289 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 175.2735 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -63.6585 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00943612 RMS(Int)= 0.00631036 Iteration 2 RMS(Cart)= 0.00004934 RMS(Int)= 0.00631028 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00631028 Iteration 1 RMS(Cart)= 0.00631903 RMS(Int)= 0.00422749 Iteration 2 RMS(Cart)= 0.00423198 RMS(Int)= 0.00467146 Iteration 3 RMS(Cart)= 0.00283421 RMS(Int)= 0.00537499 Iteration 4 RMS(Cart)= 0.00189813 RMS(Int)= 0.00596733 Iteration 5 RMS(Cart)= 0.00127124 RMS(Int)= 0.00640307 Iteration 6 RMS(Cart)= 0.00085140 RMS(Int)= 0.00670888 Iteration 7 RMS(Cart)= 0.00057023 RMS(Int)= 0.00691910 Iteration 8 RMS(Cart)= 0.00038191 RMS(Int)= 0.00706209 Iteration 9 RMS(Cart)= 0.00025579 RMS(Int)= 0.00715879 Iteration 10 RMS(Cart)= 0.00017132 RMS(Int)= 0.00722395 Iteration 11 RMS(Cart)= 0.00011474 RMS(Int)= 0.00726776 Iteration 12 RMS(Cart)= 0.00007685 RMS(Int)= 0.00729718 Iteration 13 RMS(Cart)= 0.00005147 RMS(Int)= 0.00731692 Iteration 14 RMS(Cart)= 0.00003447 RMS(Int)= 0.00733016 Iteration 15 RMS(Cart)= 0.00002309 RMS(Int)= 0.00733903 Iteration 16 RMS(Cart)= 0.00001546 RMS(Int)= 0.00734498 Iteration 17 RMS(Cart)= 0.00001036 RMS(Int)= 0.00734896 Iteration 18 RMS(Cart)= 0.00000694 RMS(Int)= 0.00735163 Iteration 19 RMS(Cart)= 0.00000465 RMS(Int)= 0.00735341 Iteration 20 RMS(Cart)= 0.00000311 RMS(Int)= 0.00735461 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.00735541 Iteration 22 RMS(Cart)= 0.00000140 RMS(Int)= 0.00735595 Iteration 23 RMS(Cart)= 0.00000093 RMS(Int)= 0.00735631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203464 -1.552863 0.518019 2 6 0 0.135090 -0.062973 0.654037 3 6 0 1.651278 0.200767 0.766658 4 6 0 2.344560 -0.371886 2.007124 5 1 0 3.417154 -0.166346 1.973900 6 1 0 1.957908 0.068241 2.928875 7 1 0 2.224130 -1.455524 2.079738 8 1 0 -1.274757 -1.696163 0.354251 9 1 0 0.325759 -2.004688 -0.325353 10 1 0 0.065036 -2.111939 1.418668 11 1 0 1.816208 1.282397 0.705930 12 1 0 2.142925 -0.229205 -0.112850 13 6 0 -0.661945 0.539430 1.817187 14 1 0 -1.736633 0.443966 1.641806 15 1 0 -0.440509 0.035909 2.761872 16 1 0 -0.439085 1.602434 1.945282 17 1 0 -0.192225 0.448826 -0.259589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533913 0.000000 3 C 2.564587 1.543071 0.000000 4 C 3.178768 2.609219 1.532099 0.000000 5 H 4.141364 3.539020 2.170374 1.092615 0.000000 6 H 3.621013 2.918008 2.187869 1.092171 1.759661 7 H 2.888192 2.887197 2.189895 1.092725 1.759684 8 H 1.093171 2.178267 3.511425 4.193465 5.193999 9 H 1.093389 2.183075 2.795267 3.490278 4.268815 10 H 1.093539 2.188111 2.879217 2.927506 3.915393 11 H 3.486127 2.153804 1.095816 2.170003 2.503923 12 H 2.766877 2.155725 1.095503 2.134316 2.445840 13 C 2.505141 1.533321 2.563066 3.147324 4.142672 14 H 2.756960 2.176240 3.507559 4.177943 5.200412 15 H 2.759577 2.187250 2.895450 2.914198 3.942508 16 H 3.471094 2.184164 2.779108 3.413274 4.242638 17 H 2.147454 1.097172 2.124434 3.499547 4.288884 6 7 8 9 10 6 H 0.000000 7 H 1.764587 0.000000 8 H 4.493543 3.908634 0.000000 9 H 4.189385 3.112853 1.765985 0.000000 10 H 3.258354 2.351506 1.760937 1.766661 0.000000 11 H 2.536876 3.090301 4.306920 3.753653 3.885372 12 H 3.061829 2.513543 3.748426 2.549429 3.194974 13 C 2.884701 3.518267 2.741094 3.469665 2.777963 14 H 3.930311 4.414464 2.539937 3.757537 3.135036 15 H 2.404441 3.128894 3.081020 3.779175 2.583219 16 H 3.011109 4.057326 3.756390 4.330369 3.785238 17 H 3.864482 3.864942 2.479849 2.508459 3.072499 11 12 13 14 15 11 H 0.000000 12 H 1.749882 0.000000 13 C 2.815695 3.490436 0.000000 14 H 3.768489 4.310794 1.093080 0.000000 15 H 3.297484 3.874074 1.093160 1.760965 0.000000 16 H 2.593215 3.775922 1.093642 1.765722 1.766585 17 H 2.379258 2.436018 2.131160 2.449596 3.059636 16 17 16 H 0.000000 17 H 2.500641 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0901003 3.6765748 3.0058770 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6651973859 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.79D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000931 0.003149 -0.001925 Rot= 1.000000 0.000409 -0.000110 0.000213 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.831773032 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001474388 -0.000175284 -0.002986697 2 6 -0.001545158 -0.000829498 0.003029754 3 6 0.000309712 -0.003496979 -0.001355225 4 6 -0.000398617 0.002246833 0.001337053 5 1 -0.000025302 0.000081486 0.000036994 6 1 0.000144903 -0.000170471 0.000450250 7 1 -0.000108095 0.000376330 -0.000432688 8 1 0.000136781 0.000152638 -0.000089587 9 1 -0.000052189 -0.000599997 -0.000113756 10 1 -0.000023861 0.000491909 -0.000149939 11 1 0.000847332 -0.000488113 0.001813097 12 1 -0.001087962 0.000987206 -0.001694688 13 6 0.000694539 0.002879912 0.000350273 14 1 0.000089728 0.000006541 -0.000053900 15 1 0.000142239 -0.000001558 -0.000068766 16 1 -0.000234430 0.000233787 0.000337467 17 1 -0.000364008 -0.001694741 -0.000409643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003496979 RMS 0.001149881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003674095 RMS 0.000827552 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 75 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00247 0.00316 0.00354 0.01509 0.03667 Eigenvalues --- 0.04125 0.04388 0.04490 0.04650 0.04770 Eigenvalues --- 0.04931 0.05004 0.05114 0.05413 0.08044 Eigenvalues --- 0.10925 0.12061 0.12287 0.12382 0.12865 Eigenvalues --- 0.13692 0.14728 0.15060 0.15586 0.16094 Eigenvalues --- 0.18433 0.19340 0.22874 0.27234 0.28391 Eigenvalues --- 0.28952 0.30482 0.32752 0.33323 0.33761 Eigenvalues --- 0.33861 0.34046 0.34243 0.34507 0.34576 Eigenvalues --- 0.34660 0.34903 0.34953 0.353341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.22734141D-04 EMin= 2.46517520D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02521820 RMS(Int)= 0.00035409 Iteration 2 RMS(Cart)= 0.00039078 RMS(Int)= 0.00005654 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005654 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89868 0.00008 0.00000 -0.00008 -0.00008 2.89860 R2 2.06579 -0.00014 0.00000 -0.00010 -0.00010 2.06570 R3 2.06621 0.00031 0.00000 0.00028 0.00028 2.06649 R4 2.06649 -0.00038 0.00000 -0.00030 -0.00030 2.06619 R5 2.91598 -0.00038 0.00000 -0.00100 -0.00100 2.91498 R6 2.89756 0.00129 0.00000 0.00093 0.00093 2.89849 R7 2.07336 -0.00034 0.00000 -0.00010 -0.00010 2.07325 R8 2.89525 0.00001 0.00000 -0.00020 -0.00020 2.89505 R9 2.07079 -0.00046 0.00000 -0.00002 -0.00002 2.07077 R10 2.07020 0.00049 0.00000 0.00034 0.00034 2.07054 R11 2.06474 -0.00001 0.00000 0.00007 0.00007 2.06481 R12 2.06390 0.00026 0.00000 0.00016 0.00016 2.06406 R13 2.06495 -0.00039 0.00000 -0.00074 -0.00074 2.06421 R14 2.06562 -0.00008 0.00000 0.00015 0.00015 2.06577 R15 2.06577 -0.00003 0.00000 0.00001 0.00001 2.06578 R16 2.06668 0.00022 0.00000 -0.00017 -0.00017 2.06652 A1 1.93575 -0.00025 0.00000 -0.00073 -0.00073 1.93502 A2 1.94222 0.00091 0.00000 0.00143 0.00143 1.94365 A3 1.94911 -0.00061 0.00000 0.00007 0.00007 1.94918 A4 1.88033 -0.00025 0.00000 -0.00044 -0.00044 1.87989 A5 1.87233 0.00029 0.00000 -0.00015 -0.00015 1.87218 A6 1.88091 -0.00010 0.00000 -0.00024 -0.00024 1.88067 A7 1.97073 -0.00124 0.00000 -0.00554 -0.00568 1.96505 A8 1.91149 0.00367 0.00000 0.02753 0.02759 1.93907 A9 1.88957 -0.00156 0.00000 -0.01960 -0.01965 1.86992 A10 1.96952 -0.00187 0.00000 -0.00411 -0.00418 1.96534 A11 1.84853 0.00121 0.00000 -0.00010 -0.00022 1.84831 A12 1.86852 -0.00031 0.00000 -0.00017 -0.00004 1.86848 A13 2.02620 0.00037 0.00000 0.00078 0.00065 2.02686 A14 1.88867 0.00098 0.00000 0.00092 0.00079 1.88946 A15 1.89156 -0.00130 0.00000 -0.00209 -0.00224 1.88932 A16 1.92378 -0.00203 0.00000 -0.02298 -0.02295 1.90082 A17 1.87574 0.00192 0.00000 0.02392 0.02395 1.89969 A18 1.84977 0.00003 0.00000 -0.00018 -0.00002 1.84975 A19 1.92760 -0.00002 0.00000 -0.00005 -0.00005 1.92755 A20 1.95249 0.00076 0.00000 0.00121 0.00121 1.95370 A21 1.95476 -0.00075 0.00000 -0.00127 -0.00127 1.95349 A22 1.87275 -0.00025 0.00000 -0.00056 -0.00056 1.87220 A23 1.87210 0.00024 0.00000 -0.00003 -0.00003 1.87207 A24 1.88024 0.00001 0.00000 0.00068 0.00068 1.88093 A25 1.93375 -0.00016 0.00000 0.00063 0.00063 1.93438 A26 1.94904 -0.00028 0.00000 0.00031 0.00031 1.94935 A27 1.94421 0.00066 0.00000 -0.00090 -0.00090 1.94331 A28 1.87296 0.00015 0.00000 -0.00078 -0.00078 1.87217 A29 1.87972 -0.00021 0.00000 0.00015 0.00015 1.87987 A30 1.88096 -0.00018 0.00000 0.00059 0.00059 1.88155 D1 -3.05619 -0.00016 0.00000 0.02322 0.02319 -3.03300 D2 1.01637 0.00036 0.00000 0.01109 0.01101 1.02738 D3 -1.01531 -0.00040 0.00000 0.00727 0.00738 -1.00793 D4 -0.96322 -0.00003 0.00000 0.02313 0.02310 -0.94012 D5 3.10934 0.00048 0.00000 0.01099 0.01092 3.12026 D6 1.07766 -0.00027 0.00000 0.00718 0.00729 1.08495 D7 1.13955 0.00004 0.00000 0.02386 0.02383 1.16338 D8 -1.07108 0.00056 0.00000 0.01173 0.01165 -1.05943 D9 -3.10276 -0.00019 0.00000 0.00791 0.00802 -3.09474 D10 -1.11702 -0.00246 0.00000 0.00000 0.00001 -1.11701 D11 2.99328 -0.00082 0.00000 0.02934 0.02937 3.02265 D12 0.99477 -0.00070 0.00000 0.03015 0.03014 1.02491 D13 1.06238 -0.00001 0.00000 0.02945 0.02941 1.09180 D14 -1.11050 0.00163 0.00000 0.05879 0.05877 -1.05173 D15 -3.10901 0.00176 0.00000 0.05960 0.05954 -3.04947 D16 3.10118 -0.00064 0.00000 0.02699 0.02702 3.12820 D17 0.92829 0.00100 0.00000 0.05633 0.05638 0.98467 D18 -1.07021 0.00112 0.00000 0.05714 0.05715 -1.01307 D19 -1.05488 0.00005 0.00000 0.01296 0.01296 -1.04192 D20 1.03198 -0.00005 0.00000 0.01260 0.01259 1.04457 D21 3.13612 -0.00002 0.00000 0.01294 0.01294 -3.13412 D22 3.01700 0.00021 0.00000 0.00166 0.00162 3.01862 D23 -1.17934 0.00011 0.00000 0.00130 0.00126 -1.17808 D24 0.92481 0.00014 0.00000 0.00165 0.00160 0.92642 D25 0.99008 -0.00004 0.00000 0.00415 0.00420 0.99427 D26 3.07693 -0.00014 0.00000 0.00379 0.00383 3.08076 D27 -1.10211 -0.00011 0.00000 0.00413 0.00418 -1.09793 D28 3.10272 -0.00003 0.00000 0.03256 0.03257 3.13529 D29 -1.09573 0.00014 0.00000 0.03262 0.03263 -1.06311 D30 1.01733 0.00016 0.00000 0.03346 0.03347 1.05080 D31 -1.02574 -0.00011 0.00000 0.01532 0.01540 -1.01034 D32 1.05899 0.00006 0.00000 0.01538 0.01546 1.07446 D33 -3.11113 0.00008 0.00000 0.01622 0.01630 -3.09482 D34 0.98249 -0.00007 0.00000 0.01641 0.01632 0.99881 D35 3.06722 0.00010 0.00000 0.01647 0.01638 3.08360 D36 -1.10290 0.00012 0.00000 0.01731 0.01722 -1.08568 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.083605 0.001800 NO RMS Displacement 0.025203 0.001200 NO Predicted change in Energy=-2.683463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199172 -1.561738 0.519945 2 6 0 0.129115 -0.070339 0.663888 3 6 0 1.644935 0.195158 0.769874 4 6 0 2.346871 -0.384285 2.002164 5 1 0 3.413405 -0.147832 1.980231 6 1 0 1.943279 0.023999 2.931376 7 1 0 2.256890 -1.471894 2.049110 8 1 0 -1.266741 -1.709602 0.337338 9 1 0 0.346395 -2.010983 -0.314537 10 1 0 0.055844 -2.120591 1.424451 11 1 0 1.806162 1.278777 0.746085 12 1 0 2.126543 -0.201358 -0.130876 13 6 0 -0.661941 0.560434 1.816683 14 1 0 -1.737758 0.462709 1.649169 15 1 0 -0.437215 0.078813 2.771958 16 1 0 -0.436497 1.625683 1.918066 17 1 0 -0.198683 0.423431 -0.259370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533871 0.000000 3 C 2.559272 1.542540 0.000000 4 C 3.172649 2.609212 1.531995 0.000000 5 H 4.145151 3.539114 2.170275 1.092651 0.000000 6 H 3.594392 2.905441 2.188697 1.092253 1.759396 7 H 2.894592 2.900108 2.188606 1.092334 1.759379 8 H 1.093120 2.177666 3.506144 4.193602 5.200191 9 H 1.093537 2.184176 2.780146 3.466288 4.259559 10 H 1.093380 2.188003 2.883812 2.932118 3.933687 11 H 3.484398 2.153917 1.095806 2.153109 2.478217 12 H 2.771849 2.153725 1.095683 2.152178 2.472985 13 C 2.529683 1.533813 2.559475 3.159090 4.139666 14 H 2.782226 2.177185 3.505332 4.186431 5.197774 15 H 2.796360 2.187906 2.890886 2.925437 3.937699 16 H 3.488655 2.183888 2.774365 3.434266 4.239217 17 H 2.132657 1.097117 2.123764 3.499541 4.288279 6 7 8 9 10 6 H 0.000000 7 H 1.764778 0.000000 8 H 4.476453 3.924621 0.000000 9 H 4.150559 3.086655 1.765779 0.000000 10 H 3.229938 2.378154 1.760669 1.766496 0.000000 11 H 2.523641 3.076885 4.305835 3.752114 3.883233 12 H 3.075997 2.526577 3.742779 2.545073 3.223397 13 C 2.884003 3.564261 2.776204 3.488699 2.803026 14 H 3.922570 4.456440 2.581025 3.784044 3.152927 15 H 2.386455 3.191458 3.132716 3.808902 2.626073 16 H 3.042289 4.106883 3.783137 4.338522 3.810593 17 H 3.863729 3.866675 2.458991 2.495301 3.061386 11 12 13 14 15 11 H 0.000000 12 H 1.750002 0.000000 13 C 2.784552 3.485535 0.000000 14 H 3.747119 4.306085 1.093158 0.000000 15 H 3.252202 3.883014 1.093165 1.760524 0.000000 16 H 2.554095 3.755717 1.093553 1.765813 1.766901 17 H 2.400408 2.411129 2.131519 2.452104 3.060164 16 17 16 H 0.000000 17 H 2.498638 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0413021 3.6930447 2.9931883 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5565875615 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.97D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001909 -0.004067 0.002243 Rot= 0.999999 0.000712 -0.000332 0.000848 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832042217 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061486 -0.000018786 0.000072785 2 6 -0.000224932 0.000071881 -0.000127095 3 6 0.000057992 -0.000060043 0.000046104 4 6 0.000102046 0.000073496 -0.000089967 5 1 -0.000017350 0.000012247 -0.000012877 6 1 -0.000053537 -0.000017410 0.000047443 7 1 -0.000020385 -0.000030346 0.000029962 8 1 -0.000004316 0.000028971 -0.000019795 9 1 0.000002595 0.000019481 0.000000401 10 1 0.000003078 0.000081373 -0.000015443 11 1 0.000071753 -0.000091765 0.000106498 12 1 0.000027290 0.000058659 -0.000029169 13 6 -0.000042782 -0.000002216 -0.000050142 14 1 0.000024227 -0.000000062 -0.000004301 15 1 0.000093561 0.000007358 0.000043224 16 1 -0.000026893 0.000000580 0.000045785 17 1 -0.000053834 -0.000133416 -0.000043414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224932 RMS 0.000062951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161127 RMS 0.000045159 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 75 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-04 DEPred=-2.68D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.0735D+00 4.9002D-01 Trust test= 1.00D+00 RLast= 1.63D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00316 0.00354 0.01526 0.03649 Eigenvalues --- 0.04142 0.04402 0.04491 0.04650 0.04765 Eigenvalues --- 0.04936 0.05005 0.05118 0.05409 0.08042 Eigenvalues --- 0.10835 0.12063 0.12299 0.12380 0.12835 Eigenvalues --- 0.13702 0.14738 0.15048 0.15548 0.16073 Eigenvalues --- 0.18310 0.19292 0.22938 0.27263 0.28444 Eigenvalues --- 0.28956 0.30477 0.32742 0.33323 0.33766 Eigenvalues --- 0.33851 0.34045 0.34242 0.34504 0.34571 Eigenvalues --- 0.34659 0.34901 0.34948 0.353361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.93780071D-06 EMin= 2.47491371D-03 Quartic linear search produced a step of 0.03319. Iteration 1 RMS(Cart)= 0.00221462 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89860 -0.00013 -0.00000 -0.00016 -0.00016 2.89843 R2 2.06570 0.00000 -0.00000 0.00001 0.00000 2.06570 R3 2.06649 -0.00001 0.00001 -0.00004 -0.00003 2.06645 R4 2.06619 -0.00005 -0.00001 -0.00012 -0.00013 2.06606 R5 2.91498 0.00016 -0.00003 0.00065 0.00062 2.91560 R6 2.89849 0.00000 0.00003 -0.00019 -0.00016 2.89833 R7 2.07325 -0.00001 -0.00000 -0.00006 -0.00006 2.07319 R8 2.89505 -0.00003 -0.00001 -0.00003 -0.00004 2.89502 R9 2.07077 -0.00008 -0.00000 -0.00017 -0.00017 2.07060 R10 2.07054 0.00001 0.00001 -0.00003 -0.00002 2.07052 R11 2.06481 -0.00001 0.00000 -0.00006 -0.00006 2.06476 R12 2.06406 0.00005 0.00001 0.00012 0.00012 2.06418 R13 2.06421 0.00004 -0.00002 0.00012 0.00010 2.06431 R14 2.06577 -0.00002 0.00000 -0.00006 -0.00005 2.06571 R15 2.06578 0.00005 0.00000 0.00010 0.00010 2.06588 R16 2.06652 0.00000 -0.00001 0.00001 0.00001 2.06653 A1 1.93502 -0.00003 -0.00002 -0.00007 -0.00010 1.93492 A2 1.94365 -0.00000 0.00005 -0.00017 -0.00012 1.94353 A3 1.94918 -0.00008 0.00000 -0.00037 -0.00037 1.94881 A4 1.87989 0.00002 -0.00001 0.00013 0.00011 1.88000 A5 1.87218 0.00005 -0.00001 0.00030 0.00030 1.87248 A6 1.88067 0.00005 -0.00001 0.00023 0.00022 1.88089 A7 1.96505 -0.00005 -0.00019 -0.00065 -0.00084 1.96421 A8 1.93907 0.00004 0.00092 -0.00069 0.00023 1.93930 A9 1.86992 -0.00004 -0.00065 -0.00022 -0.00088 1.86904 A10 1.96534 -0.00005 -0.00014 -0.00003 -0.00018 1.96517 A11 1.84831 0.00008 -0.00001 0.00082 0.00081 1.84912 A12 1.86848 0.00003 -0.00000 0.00094 0.00094 1.86942 A13 2.02686 -0.00001 0.00002 0.00015 0.00017 2.02703 A14 1.88946 0.00007 0.00003 0.00021 0.00023 1.88968 A15 1.88932 0.00002 -0.00007 0.00060 0.00052 1.88984 A16 1.90082 -0.00008 -0.00076 -0.00089 -0.00165 1.89918 A17 1.89969 0.00001 0.00079 -0.00001 0.00079 1.90047 A18 1.84975 -0.00001 -0.00000 -0.00008 -0.00007 1.84967 A19 1.92755 -0.00002 -0.00000 -0.00013 -0.00014 1.92742 A20 1.95370 -0.00000 0.00004 -0.00025 -0.00021 1.95349 A21 1.95349 0.00002 -0.00004 0.00043 0.00039 1.95388 A22 1.87220 0.00002 -0.00002 0.00022 0.00020 1.87240 A23 1.87207 0.00001 -0.00000 0.00015 0.00015 1.87222 A24 1.88093 -0.00003 0.00002 -0.00041 -0.00039 1.88054 A25 1.93438 -0.00000 0.00002 0.00011 0.00013 1.93451 A26 1.94935 -0.00006 0.00001 -0.00050 -0.00049 1.94886 A27 1.94331 0.00008 -0.00003 0.00043 0.00040 1.94371 A28 1.87217 0.00005 -0.00003 0.00038 0.00035 1.87253 A29 1.87987 -0.00002 0.00001 -0.00002 -0.00002 1.87985 A30 1.88155 -0.00003 0.00002 -0.00040 -0.00038 1.88117 D1 -3.03300 -0.00004 0.00077 0.00137 0.00214 -3.03086 D2 1.02738 0.00004 0.00037 0.00250 0.00287 1.03025 D3 -1.00793 0.00001 0.00024 0.00188 0.00213 -1.00580 D4 -0.94012 -0.00004 0.00077 0.00137 0.00214 -0.93798 D5 3.12026 0.00004 0.00036 0.00250 0.00286 3.12312 D6 1.08495 0.00001 0.00024 0.00188 0.00212 1.08707 D7 1.16338 -0.00003 0.00079 0.00129 0.00208 1.16546 D8 -1.05943 0.00004 0.00039 0.00242 0.00280 -1.05663 D9 -3.09474 0.00001 0.00027 0.00179 0.00206 -3.09267 D10 -1.11701 0.00001 0.00000 0.00000 -0.00000 -1.11701 D11 3.02265 0.00006 0.00097 0.00090 0.00187 3.02452 D12 1.02491 0.00003 0.00100 0.00057 0.00157 1.02649 D13 1.09180 -0.00002 0.00098 -0.00150 -0.00053 1.09127 D14 -1.05173 0.00003 0.00195 -0.00061 0.00134 -1.05039 D15 -3.04947 -0.00000 0.00198 -0.00093 0.00104 -3.04842 D16 3.12820 0.00003 0.00090 0.00011 0.00101 3.12921 D17 0.98467 0.00009 0.00187 0.00101 0.00288 0.98755 D18 -1.01307 0.00005 0.00190 0.00068 0.00258 -1.01049 D19 -1.04192 -0.00001 0.00043 0.00339 0.00382 -1.03810 D20 1.04457 0.00001 0.00042 0.00361 0.00403 1.04860 D21 -3.13412 -0.00002 0.00043 0.00306 0.00349 -3.13063 D22 3.01862 0.00007 0.00005 0.00485 0.00491 3.02353 D23 -1.17808 0.00009 0.00004 0.00508 0.00512 -1.17296 D24 0.92642 0.00005 0.00005 0.00452 0.00458 0.93099 D25 0.99427 -0.00002 0.00014 0.00330 0.00344 0.99772 D26 3.08076 -0.00000 0.00013 0.00352 0.00365 3.08441 D27 -1.09793 -0.00004 0.00014 0.00297 0.00311 -1.09482 D28 3.13529 0.00001 0.00108 0.00257 0.00365 3.13894 D29 -1.06311 0.00002 0.00108 0.00259 0.00367 -1.05943 D30 1.05080 -0.00001 0.00111 0.00218 0.00330 1.05409 D31 -1.01034 0.00003 0.00051 0.00224 0.00276 -1.00758 D32 1.07446 0.00004 0.00051 0.00227 0.00278 1.07724 D33 -3.09482 0.00001 0.00054 0.00186 0.00240 -3.09242 D34 0.99881 -0.00002 0.00054 0.00167 0.00221 1.00102 D35 3.08360 -0.00000 0.00054 0.00169 0.00223 3.08583 D36 -1.08568 -0.00003 0.00057 0.00129 0.00185 -1.08382 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008226 0.001800 NO RMS Displacement 0.002215 0.001200 NO Predicted change in Energy=-1.240379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199460 -1.561324 0.519945 2 6 0 0.128636 -0.069944 0.663595 3 6 0 1.644968 0.194523 0.769589 4 6 0 2.346673 -0.385123 2.001894 5 1 0 3.412641 -0.146127 1.981526 6 1 0 1.940787 0.020998 2.931132 7 1 0 2.259042 -1.473025 2.047674 8 1 0 -1.266660 -1.709105 0.335121 9 1 0 0.347920 -2.011052 -0.313065 10 1 0 0.053712 -2.119232 1.425471 11 1 0 1.807073 1.277959 0.747588 12 1 0 2.126611 -0.200872 -0.131621 13 6 0 -0.661630 0.561030 1.816711 14 1 0 -1.737526 0.459886 1.651946 15 1 0 -0.432862 0.081950 2.772361 16 1 0 -0.439081 1.627108 1.915806 17 1 0 -0.199414 0.422732 -0.260118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533785 0.000000 3 C 2.558757 1.542868 0.000000 4 C 3.172131 2.609611 1.531977 0.000000 5 H 4.145633 3.539412 2.170138 1.092622 0.000000 6 H 3.591409 2.904115 2.188581 1.092319 1.759556 7 H 2.895856 2.902230 2.188904 1.092385 1.759495 8 H 1.093122 2.177520 3.505730 4.193713 5.200905 9 H 1.093520 2.183998 2.778315 3.463768 4.258592 10 H 1.093313 2.187612 2.883702 2.932075 3.935066 11 H 3.484182 2.154309 1.095717 2.151811 2.475576 12 H 2.772359 2.154394 1.095672 2.152733 2.474320 13 C 2.529741 1.533729 2.559528 3.159016 4.138468 14 H 2.780713 2.177181 3.505744 4.185354 5.196162 15 H 2.797893 2.187521 2.888105 2.921916 3.932599 16 H 3.488831 2.184106 2.776576 3.437573 4.240807 17 H 2.131895 1.097083 2.124646 3.500269 4.288999 6 7 8 9 10 6 H 0.000000 7 H 1.764621 0.000000 8 H 4.474399 3.926722 0.000000 9 H 4.146235 3.084631 1.765838 0.000000 10 H 3.226244 2.380798 1.760809 1.766569 0.000000 11 H 2.523032 3.076103 4.305869 3.751227 3.882615 12 H 3.076396 2.526902 3.742580 2.544290 3.225143 13 C 2.882038 3.566657 2.777531 3.488658 2.801532 14 H 3.919047 4.457051 2.580749 3.783634 3.148281 15 H 2.379734 3.192094 3.137393 3.809216 2.626036 16 H 3.045364 4.111943 3.783354 4.338599 3.810293 17 H 3.863408 3.868307 2.457244 2.495131 3.060532 11 12 13 14 15 11 H 0.000000 12 H 1.749873 0.000000 13 C 2.784152 3.485796 0.000000 14 H 3.748505 4.306886 1.093129 0.000000 15 H 3.247684 3.881237 1.093216 1.760771 0.000000 16 H 2.555747 3.757159 1.093558 1.765783 1.766703 17 H 2.402680 2.411594 2.132132 2.454212 3.060483 16 17 16 H 0.000000 17 H 2.498521 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0411714 3.6934637 2.9934542 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5594896682 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.96D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000127 0.000233 -0.000135 Rot= 1.000000 -0.000002 -0.000019 0.000096 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.832043560 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008701 -0.000022806 0.000121132 2 6 0.000008026 -0.000034420 -0.000167631 3 6 -0.000048144 0.000134805 0.000110175 4 6 0.000030752 -0.000077901 -0.000065495 5 1 -0.000005524 0.000001914 -0.000005545 6 1 0.000000749 -0.000005178 0.000006371 7 1 -0.000009273 -0.000012936 0.000008808 8 1 -0.000002717 0.000001289 -0.000003772 9 1 -0.000003479 0.000006634 -0.000002208 10 1 0.000002006 0.000013342 -0.000001139 11 1 0.000007281 -0.000003100 0.000002696 12 1 0.000013541 0.000008954 0.000004910 13 6 -0.000015781 -0.000005740 -0.000026858 14 1 0.000008801 -0.000002776 0.000002167 15 1 0.000017912 0.000004712 0.000011025 16 1 -0.000005082 -0.000002880 0.000008134 17 1 -0.000007768 -0.000003913 -0.000002770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167631 RMS 0.000042329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100120 RMS 0.000020502 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 75 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-06 DEPred=-1.24D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.0735D+00 5.2484D-02 Trust test= 1.08D+00 RLast= 1.75D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00257 0.00314 0.00331 0.01547 0.03655 Eigenvalues --- 0.04153 0.04374 0.04471 0.04653 0.04729 Eigenvalues --- 0.04925 0.04999 0.05086 0.05406 0.07945 Eigenvalues --- 0.10839 0.12062 0.12286 0.12386 0.12784 Eigenvalues --- 0.13732 0.14733 0.15034 0.15472 0.16055 Eigenvalues --- 0.18143 0.19356 0.22761 0.27286 0.28490 Eigenvalues --- 0.28943 0.30561 0.32749 0.33318 0.33754 Eigenvalues --- 0.33798 0.34045 0.34247 0.34431 0.34567 Eigenvalues --- 0.34638 0.34904 0.34952 0.353331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.53393480D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07915 -0.07915 Iteration 1 RMS(Cart)= 0.00049495 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89843 -0.00001 -0.00001 -0.00000 -0.00002 2.89842 R2 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R3 2.06645 -0.00000 -0.00000 -0.00001 -0.00001 2.06644 R4 2.06606 -0.00001 -0.00001 -0.00002 -0.00003 2.06604 R5 2.91560 0.00000 0.00005 -0.00005 0.00000 2.91560 R6 2.89833 -0.00001 -0.00001 -0.00004 -0.00005 2.89828 R7 2.07319 0.00000 -0.00001 0.00001 0.00001 2.07319 R8 2.89502 0.00000 -0.00000 0.00004 0.00003 2.89505 R9 2.07060 -0.00000 -0.00001 0.00000 -0.00001 2.07059 R10 2.07052 -0.00000 -0.00000 -0.00000 -0.00000 2.07052 R11 2.06476 -0.00001 -0.00000 -0.00001 -0.00002 2.06474 R12 2.06418 0.00000 0.00001 0.00000 0.00001 2.06420 R13 2.06431 0.00002 0.00001 0.00003 0.00004 2.06435 R14 2.06571 -0.00001 -0.00000 -0.00002 -0.00003 2.06569 R15 2.06588 0.00001 0.00001 0.00001 0.00002 2.06590 R16 2.06653 -0.00000 0.00000 0.00001 0.00001 2.06653 A1 1.93492 -0.00000 -0.00001 -0.00002 -0.00003 1.93489 A2 1.94353 -0.00000 -0.00001 -0.00004 -0.00005 1.94348 A3 1.94881 -0.00001 -0.00003 -0.00004 -0.00007 1.94874 A4 1.88000 0.00000 0.00001 -0.00000 0.00001 1.88000 A5 1.87248 0.00001 0.00002 0.00004 0.00007 1.87254 A6 1.88089 0.00001 0.00002 0.00006 0.00008 1.88097 A7 1.96421 0.00000 -0.00007 -0.00003 -0.00009 1.96411 A8 1.93930 -0.00004 0.00002 0.00002 0.00004 1.93934 A9 1.86904 0.00003 -0.00007 0.00001 -0.00006 1.86898 A10 1.96517 -0.00000 -0.00001 -0.00004 -0.00005 1.96511 A11 1.84912 0.00001 0.00006 0.00007 0.00013 1.84925 A12 1.86942 -0.00000 0.00007 -0.00004 0.00004 1.86946 A13 2.02703 -0.00003 0.00001 -0.00011 -0.00010 2.02693 A14 1.88968 0.00001 0.00002 0.00010 0.00012 1.88981 A15 1.88984 0.00002 0.00004 0.00012 0.00016 1.89001 A16 1.89918 0.00004 -0.00013 0.00003 -0.00010 1.89908 A17 1.90047 -0.00004 0.00006 -0.00010 -0.00004 1.90043 A18 1.84967 -0.00001 -0.00001 -0.00004 -0.00005 1.84962 A19 1.92742 -0.00001 -0.00001 -0.00000 -0.00001 1.92740 A20 1.95349 0.00001 -0.00002 0.00007 0.00006 1.95355 A21 1.95388 0.00000 0.00003 -0.00002 0.00002 1.95389 A22 1.87240 0.00000 0.00002 0.00000 0.00002 1.87241 A23 1.87222 0.00000 0.00001 0.00003 0.00004 1.87226 A24 1.88054 -0.00001 -0.00003 -0.00009 -0.00012 1.88042 A25 1.93451 0.00000 0.00001 0.00003 0.00004 1.93455 A26 1.94886 -0.00001 -0.00004 -0.00000 -0.00004 1.94882 A27 1.94371 0.00001 0.00003 0.00002 0.00005 1.94376 A28 1.87253 0.00001 0.00003 0.00006 0.00009 1.87262 A29 1.87985 -0.00000 -0.00000 -0.00001 -0.00001 1.87985 A30 1.88117 -0.00001 -0.00003 -0.00010 -0.00013 1.88105 D1 -3.03086 -0.00002 0.00017 -0.00020 -0.00003 -3.03088 D2 1.03025 0.00001 0.00023 -0.00014 0.00008 1.03033 D3 -1.00580 0.00001 0.00017 -0.00012 0.00005 -1.00575 D4 -0.93798 -0.00002 0.00017 -0.00024 -0.00007 -0.93806 D5 3.12312 0.00001 0.00023 -0.00019 0.00004 3.12316 D6 1.08707 0.00001 0.00017 -0.00016 0.00001 1.08708 D7 1.16546 -0.00002 0.00016 -0.00022 -0.00005 1.16540 D8 -1.05663 0.00001 0.00022 -0.00016 0.00006 -1.05657 D9 -3.09267 0.00001 0.00016 -0.00014 0.00003 -3.09265 D10 -1.11701 0.00010 -0.00000 0.00000 -0.00000 -1.11701 D11 3.02452 0.00005 0.00015 -0.00005 0.00010 3.02462 D12 1.02649 0.00004 0.00012 -0.00011 0.00001 1.02650 D13 1.09127 0.00005 -0.00004 -0.00002 -0.00006 1.09120 D14 -1.05039 0.00000 0.00011 -0.00007 0.00003 -1.05035 D15 -3.04842 -0.00000 0.00008 -0.00014 -0.00005 -3.04848 D16 3.12921 0.00005 0.00008 -0.00004 0.00003 3.12924 D17 0.98755 0.00001 0.00023 -0.00009 0.00013 0.98768 D18 -1.01049 -0.00000 0.00020 -0.00016 0.00005 -1.01044 D19 -1.03810 -0.00001 0.00030 0.00070 0.00100 -1.03710 D20 1.04860 -0.00001 0.00032 0.00079 0.00111 1.04971 D21 -3.13063 -0.00001 0.00028 0.00068 0.00095 -3.12968 D22 3.02353 0.00002 0.00039 0.00075 0.00114 3.02466 D23 -1.17296 0.00002 0.00040 0.00084 0.00125 -1.17172 D24 0.93099 0.00001 0.00036 0.00073 0.00109 0.93208 D25 0.99772 0.00001 0.00027 0.00071 0.00098 0.99869 D26 3.08441 0.00001 0.00029 0.00080 0.00109 3.08550 D27 -1.09482 0.00000 0.00025 0.00069 0.00093 -1.09389 D28 3.13894 -0.00002 0.00029 -0.00093 -0.00064 3.13830 D29 -1.05943 -0.00002 0.00029 -0.00088 -0.00059 -1.06003 D30 1.05409 -0.00002 0.00026 -0.00095 -0.00069 1.05340 D31 -1.00758 0.00001 0.00022 -0.00085 -0.00063 -1.00820 D32 1.07724 0.00001 0.00022 -0.00080 -0.00058 1.07666 D33 -3.09242 0.00001 0.00019 -0.00087 -0.00068 -3.09310 D34 1.00102 0.00000 0.00017 -0.00093 -0.00076 1.00026 D35 3.08583 0.00001 0.00018 -0.00089 -0.00071 3.08512 D36 -1.08382 0.00000 0.00015 -0.00096 -0.00081 -1.08463 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001928 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-3.727527D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199370 -1.561266 0.519822 2 6 0 0.128611 -0.069876 0.663532 3 6 0 1.644947 0.194554 0.769581 4 6 0 2.346482 -0.385215 2.001946 5 1 0 3.412577 -0.146845 1.981369 6 1 0 1.940960 0.021298 2.931179 7 1 0 2.258182 -1.473071 2.048040 8 1 0 -1.266564 -1.709092 0.334982 9 1 0 0.348037 -2.010860 -0.313233 10 1 0 0.053877 -2.119125 1.425340 11 1 0 1.807198 1.277965 0.747739 12 1 0 2.126766 -0.200754 -0.131571 13 6 0 -0.661582 0.561014 1.816709 14 1 0 -1.737470 0.458941 1.652562 15 1 0 -0.431842 0.082629 2.772486 16 1 0 -0.439843 1.627317 1.915242 17 1 0 -0.199534 0.422767 -0.260169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533776 0.000000 3 C 2.558670 1.542869 0.000000 4 C 3.171932 2.609548 1.531994 0.000000 5 H 4.145223 3.539357 2.170137 1.092612 0.000000 6 H 3.591681 2.904332 2.188640 1.092326 1.759564 7 H 2.895306 2.901878 2.188947 1.092407 1.759531 8 H 1.093124 2.177495 3.505658 4.193509 5.200535 9 H 1.093513 2.183950 2.778185 3.463604 4.258069 10 H 1.093299 2.187546 2.883510 2.931715 3.934453 11 H 3.484178 2.154396 1.095711 2.151751 2.475715 12 H 2.772402 2.154516 1.095670 2.152718 2.474011 13 C 2.529749 1.533703 2.559462 3.158815 4.138472 14 H 2.780303 2.177173 3.505752 4.184893 5.195967 15 H 2.798381 2.187477 2.887422 2.920907 3.931676 16 H 3.488852 2.184120 2.776994 3.438228 4.241834 17 H 2.131848 1.097087 2.124753 3.500314 4.289090 6 7 8 9 10 6 H 0.000000 7 H 1.764570 0.000000 8 H 4.474673 3.926080 0.000000 9 H 4.146478 3.084393 1.765838 0.000000 10 H 3.226460 2.379937 1.760844 1.766603 0.000000 11 H 2.522799 3.076097 4.305913 3.751157 3.882460 12 H 3.076405 2.527205 3.742651 2.544280 3.225056 13 C 2.882111 3.565956 2.777571 3.488628 2.801463 14 H 3.918832 4.455818 2.580336 3.783332 3.147535 15 H 2.378894 3.190808 3.138225 3.809537 2.626489 16 H 3.046251 4.112102 3.783162 4.338570 3.810458 17 H 3.863625 3.868127 2.457149 2.495034 3.060453 11 12 13 14 15 11 H 0.000000 12 H 1.749834 0.000000 13 C 2.784168 3.485824 0.000000 14 H 3.748890 4.307046 1.093114 0.000000 15 H 3.246803 3.880764 1.093226 1.760826 0.000000 16 H 2.556228 3.757495 1.093563 1.765769 1.766633 17 H 2.402959 2.411843 2.132141 2.454607 3.060500 16 17 16 H 0.000000 17 H 2.498220 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0410127 3.6937808 2.9936966 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5622187250 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.96D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000026 0.000073 -0.000045 Rot= 1.000000 -0.000012 0.000010 0.000003 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.832043603 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000814 -0.000012281 0.000121764 2 6 0.000018249 -0.000032489 -0.000185201 3 6 -0.000035429 0.000141674 0.000128366 4 6 0.000023181 -0.000096286 -0.000058898 5 1 -0.000000827 0.000002055 -0.000003030 6 1 0.000002898 0.000000710 -0.000001666 7 1 0.000000552 -0.000000616 0.000000791 8 1 -0.000000535 -0.000002602 -0.000000346 9 1 -0.000000669 -0.000000051 -0.000000995 10 1 -0.000001304 0.000000252 -0.000000886 11 1 -0.000001321 0.000003451 -0.000001685 12 1 -0.000000213 0.000001815 0.000001506 13 6 -0.000004676 0.000002294 -0.000006884 14 1 0.000000547 -0.000004022 0.000002529 15 1 0.000002521 -0.000001311 0.000003576 16 1 -0.000001649 -0.000004026 0.000000342 17 1 -0.000000513 0.000001434 0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185201 RMS 0.000044710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103577 RMS 0.000019957 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 75 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.27D-08 DEPred=-3.73D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.82D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00250 0.00259 0.00331 0.01529 0.03694 Eigenvalues --- 0.04162 0.04351 0.04512 0.04642 0.04813 Eigenvalues --- 0.04910 0.05032 0.05079 0.05408 0.07957 Eigenvalues --- 0.10833 0.12066 0.12294 0.12382 0.12887 Eigenvalues --- 0.13802 0.14686 0.15027 0.15564 0.16061 Eigenvalues --- 0.18393 0.19330 0.23058 0.27408 0.28575 Eigenvalues --- 0.28919 0.30713 0.32758 0.33346 0.33754 Eigenvalues --- 0.33800 0.34045 0.34226 0.34385 0.34600 Eigenvalues --- 0.34683 0.34912 0.34966 0.353231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.18299416D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.32741 -0.33258 0.00517 Iteration 1 RMS(Cart)= 0.00015986 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 0.00000 -0.00000 0.00000 0.00000 2.89842 R2 2.06570 0.00000 0.00000 0.00000 0.00001 2.06571 R3 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R4 2.06604 -0.00000 -0.00001 -0.00000 -0.00001 2.06603 R5 2.91560 0.00000 -0.00000 0.00001 0.00000 2.91560 R6 2.89828 -0.00000 -0.00002 0.00000 -0.00001 2.89827 R7 2.07319 0.00000 0.00000 -0.00000 0.00000 2.07320 R8 2.89505 0.00000 0.00001 -0.00000 0.00001 2.89506 R9 2.07059 0.00000 -0.00000 0.00001 0.00001 2.07060 R10 2.07052 -0.00000 -0.00000 -0.00000 -0.00000 2.07051 R11 2.06474 -0.00000 -0.00001 0.00000 -0.00000 2.06473 R12 2.06420 -0.00000 0.00000 -0.00001 -0.00000 2.06419 R13 2.06435 0.00000 0.00001 -0.00001 0.00001 2.06436 R14 2.06569 -0.00000 -0.00001 0.00000 -0.00001 2.06568 R15 2.06590 0.00000 0.00001 0.00001 0.00001 2.06591 R16 2.06653 -0.00000 0.00000 -0.00001 -0.00001 2.06653 A1 1.93489 -0.00000 -0.00001 -0.00001 -0.00002 1.93487 A2 1.94348 -0.00000 -0.00002 0.00001 -0.00000 1.94348 A3 1.94874 0.00000 -0.00002 0.00004 0.00002 1.94876 A4 1.88000 -0.00000 0.00000 -0.00002 -0.00002 1.87998 A5 1.87254 -0.00000 0.00002 -0.00003 -0.00001 1.87254 A6 1.88097 0.00000 0.00002 0.00000 0.00003 1.88100 A7 1.96411 0.00001 -0.00003 0.00004 0.00002 1.96413 A8 1.93934 -0.00005 0.00001 -0.00003 -0.00001 1.93933 A9 1.86898 0.00004 -0.00001 0.00002 0.00001 1.86899 A10 1.96511 0.00000 -0.00002 0.00001 -0.00001 1.96510 A11 1.84925 -0.00000 0.00004 -0.00005 -0.00001 1.84925 A12 1.86946 -0.00000 0.00001 -0.00001 0.00000 1.86946 A13 2.02693 0.00000 -0.00003 0.00005 0.00002 2.02695 A14 1.88981 -0.00000 0.00004 -0.00003 0.00001 1.88982 A15 1.89001 0.00000 0.00005 -0.00004 0.00001 1.89002 A16 1.89908 0.00004 -0.00002 0.00002 0.00000 1.89908 A17 1.90043 -0.00004 -0.00002 -0.00001 -0.00003 1.90040 A18 1.84962 0.00000 -0.00002 0.00000 -0.00001 1.84961 A19 1.92740 -0.00000 -0.00000 -0.00002 -0.00002 1.92738 A20 1.95355 0.00000 0.00002 0.00000 0.00002 1.95357 A21 1.95389 0.00000 0.00000 0.00001 0.00001 1.95390 A22 1.87241 -0.00000 0.00000 -0.00000 0.00000 1.87242 A23 1.87226 0.00000 0.00001 -0.00001 0.00000 1.87226 A24 1.88042 -0.00000 -0.00004 0.00002 -0.00001 1.88041 A25 1.93455 0.00000 0.00001 0.00000 0.00002 1.93456 A26 1.94882 -0.00000 -0.00001 -0.00000 -0.00002 1.94880 A27 1.94376 0.00000 0.00001 -0.00001 0.00000 1.94376 A28 1.87262 -0.00000 0.00003 -0.00002 0.00000 1.87262 A29 1.87985 0.00000 -0.00000 0.00002 0.00002 1.87987 A30 1.88105 -0.00000 -0.00004 0.00001 -0.00002 1.88102 D1 -3.03088 -0.00002 -0.00002 0.00016 0.00014 -3.03075 D2 1.03033 0.00001 0.00001 0.00013 0.00014 1.03047 D3 -1.00575 0.00001 0.00001 0.00014 0.00014 -1.00561 D4 -0.93806 -0.00002 -0.00003 0.00013 0.00009 -0.93796 D5 3.12316 0.00000 -0.00000 0.00010 0.00010 3.12326 D6 1.08708 0.00001 -0.00001 0.00011 0.00010 1.08718 D7 1.16540 -0.00002 -0.00003 0.00017 0.00014 1.16555 D8 -1.05657 0.00001 0.00001 0.00014 0.00015 -1.05642 D9 -3.09265 0.00001 -0.00000 0.00015 0.00015 -3.09250 D10 -1.11701 0.00010 -0.00000 0.00000 -0.00000 -1.11701 D11 3.02462 0.00005 0.00002 -0.00005 -0.00002 3.02459 D12 1.02650 0.00005 -0.00000 -0.00001 -0.00002 1.02648 D13 1.09120 0.00005 -0.00002 0.00001 -0.00001 1.09119 D14 -1.05035 -0.00000 0.00000 -0.00004 -0.00003 -1.05039 D15 -3.04848 -0.00000 -0.00002 -0.00001 -0.00003 -3.04851 D16 3.12924 0.00005 0.00001 -0.00002 -0.00002 3.12922 D17 0.98768 -0.00000 0.00003 -0.00007 -0.00004 0.98764 D18 -1.01044 -0.00000 0.00000 -0.00004 -0.00004 -1.01048 D19 -1.03710 -0.00001 0.00031 -0.00000 0.00031 -1.03679 D20 1.04971 -0.00001 0.00034 -0.00003 0.00031 1.05002 D21 -3.12968 -0.00001 0.00029 -0.00003 0.00027 -3.12941 D22 3.02466 0.00001 0.00035 -0.00005 0.00030 3.02496 D23 -1.17172 0.00001 0.00038 -0.00008 0.00030 -1.17141 D24 0.93208 0.00001 0.00033 -0.00007 0.00026 0.93234 D25 0.99869 0.00001 0.00030 0.00001 0.00031 0.99900 D26 3.08550 0.00001 0.00034 -0.00002 0.00031 3.08582 D27 -1.09389 0.00001 0.00029 -0.00002 0.00027 -1.09361 D28 3.13830 -0.00002 -0.00023 -0.00008 -0.00031 3.13798 D29 -1.06003 -0.00002 -0.00021 -0.00010 -0.00031 -1.06034 D30 1.05340 -0.00002 -0.00024 -0.00006 -0.00030 1.05310 D31 -1.00820 0.00001 -0.00022 -0.00006 -0.00028 -1.00849 D32 1.07666 0.00001 -0.00020 -0.00008 -0.00028 1.07638 D33 -3.09310 0.00001 -0.00023 -0.00004 -0.00027 -3.09337 D34 1.00026 0.00001 -0.00026 -0.00005 -0.00031 0.99995 D35 3.08512 0.00001 -0.00024 -0.00007 -0.00031 3.08481 D36 -1.08463 0.00001 -0.00027 -0.00003 -0.00030 -1.08494 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.384750D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5429 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5337 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0957 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0957 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0924 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0932 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.8612 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3533 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6549 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7162 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2888 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7717 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5354 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.1161 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.0849 -DE/DX = 0.0 ! ! A10 A(3,2,13) 112.5927 -DE/DX = 0.0 ! ! A11 A(3,2,17) 105.9544 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.112 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1345 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.2779 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.2895 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.8093 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.8868 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.9756 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4321 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9299 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9497 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2814 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2727 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7402 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.8413 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.659 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3691 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.2932 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7073 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.776 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -173.6568 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) 59.0336 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -57.6252 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -53.7467 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 178.9438 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 62.2849 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 66.7728 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -60.5368 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -177.1957 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -63.9999 -DE/DX = 0.0001 ! ! D11 D(1,2,3,11) 173.2979 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 58.8139 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 62.5214 -DE/DX = 0.0001 ! ! D14 D(13,2,3,11) -60.1809 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -174.6649 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 179.2922 -DE/DX = 0.0001 ! ! D17 D(17,2,3,11) 56.59 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -57.894 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -59.4213 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 60.1439 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -179.3173 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 173.3004 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -67.1344 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 53.4044 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 57.221 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 176.7862 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -62.6751 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 179.8111 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -60.7351 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 60.3554 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) -57.7658 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 61.688 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) -177.2215 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 57.3108 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) 176.7646 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -62.1449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00944223 RMS(Int)= 0.00630997 Iteration 2 RMS(Cart)= 0.00004915 RMS(Int)= 0.00630988 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00630988 Iteration 1 RMS(Cart)= 0.00632158 RMS(Int)= 0.00422669 Iteration 2 RMS(Cart)= 0.00423282 RMS(Int)= 0.00467065 Iteration 3 RMS(Cart)= 0.00283429 RMS(Int)= 0.00537402 Iteration 4 RMS(Cart)= 0.00189790 RMS(Int)= 0.00596614 Iteration 5 RMS(Cart)= 0.00127091 RMS(Int)= 0.00640166 Iteration 6 RMS(Cart)= 0.00085108 RMS(Int)= 0.00670728 Iteration 7 RMS(Cart)= 0.00056994 RMS(Int)= 0.00691734 Iteration 8 RMS(Cart)= 0.00038168 RMS(Int)= 0.00706021 Iteration 9 RMS(Cart)= 0.00025560 RMS(Int)= 0.00715681 Iteration 10 RMS(Cart)= 0.00017117 RMS(Int)= 0.00722190 Iteration 11 RMS(Cart)= 0.00011463 RMS(Int)= 0.00726566 Iteration 12 RMS(Cart)= 0.00007677 RMS(Int)= 0.00729505 Iteration 13 RMS(Cart)= 0.00005141 RMS(Int)= 0.00731476 Iteration 14 RMS(Cart)= 0.00003443 RMS(Int)= 0.00732797 Iteration 15 RMS(Cart)= 0.00002306 RMS(Int)= 0.00733683 Iteration 16 RMS(Cart)= 0.00001544 RMS(Int)= 0.00734277 Iteration 17 RMS(Cart)= 0.00001034 RMS(Int)= 0.00734674 Iteration 18 RMS(Cart)= 0.00000693 RMS(Int)= 0.00734941 Iteration 19 RMS(Cart)= 0.00000464 RMS(Int)= 0.00735119 Iteration 20 RMS(Cart)= 0.00000311 RMS(Int)= 0.00735238 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.00735318 Iteration 22 RMS(Cart)= 0.00000139 RMS(Int)= 0.00735372 Iteration 23 RMS(Cart)= 0.00000093 RMS(Int)= 0.00735408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195515 -1.553711 0.546909 2 6 0 0.134742 -0.059693 0.653840 3 6 0 1.647736 0.216759 0.775962 4 6 0 2.351248 -0.404423 1.986916 5 1 0 3.417475 -0.166211 1.972188 6 1 0 1.947870 -0.028933 2.930086 7 1 0 2.262233 -1.493210 1.996781 8 1 0 -1.262313 -1.704264 0.361965 9 1 0 0.354038 -2.025340 -0.272472 10 1 0 0.053381 -2.088830 1.467266 11 1 0 1.800138 1.301716 0.760332 12 1 0 2.142489 -0.170396 -0.121725 13 6 0 -0.673784 0.559159 1.800828 14 1 0 -1.746782 0.444206 1.626544 15 1 0 -0.447001 0.081731 2.757797 16 1 0 -0.466074 1.627906 1.903434 17 1 0 -0.188446 0.433915 -0.271095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533816 0.000000 3 C 2.566048 1.542883 0.000000 4 C 3.143324 2.609373 1.532060 0.000000 5 H 4.124351 3.539169 2.170161 1.092611 0.000000 6 H 3.549447 2.910270 2.188766 1.092371 1.759589 7 H 2.854175 2.895630 2.189064 1.092465 1.759578 8 H 1.093127 2.177513 3.511425 4.169877 5.182550 9 H 1.093540 2.184013 2.792826 3.423603 4.228416 10 H 1.093324 2.187619 2.887146 2.896111 3.907497 11 H 3.490220 2.153675 1.095719 2.172358 2.497836 12 H 2.797659 2.155181 1.095679 2.131835 2.451546 13 C 2.503053 1.533713 2.560672 3.180242 4.158597 14 H 2.750220 2.177200 3.506847 4.200463 5.211682 15 H 2.761510 2.187478 2.886836 2.942924 3.951307 16 H 3.469301 2.184138 2.780417 3.474858 4.278497 17 H 2.149380 1.097089 2.124864 3.500210 4.288954 6 7 8 9 10 6 H 0.000000 7 H 1.764650 0.000000 8 H 4.439284 3.890962 0.000000 9 H 4.096623 3.012288 1.765840 0.000000 10 H 3.157864 2.348228 1.760860 1.766668 0.000000 11 H 2.549565 3.090946 4.309665 3.771895 3.879010 12 H 3.061281 2.500449 3.765552 2.581104 3.251101 13 C 2.914472 3.587592 2.745865 3.469096 2.766203 14 H 3.946332 4.467981 2.539644 3.757441 3.111628 15 H 2.403609 3.224831 3.097502 3.776764 2.574333 16 H 3.102620 4.146533 3.756791 4.330515 3.778122 17 H 3.876291 3.855242 2.475028 2.518377 3.073210 11 12 13 14 15 11 H 0.000000 12 H 1.749955 0.000000 13 C 2.784656 3.487098 0.000000 14 H 3.750505 4.308202 1.093121 0.000000 15 H 3.244666 3.880808 1.093233 1.760839 0.000000 16 H 2.559062 3.760287 1.093568 1.765794 1.766623 17 H 2.402370 2.412625 2.131690 2.455514 3.060240 16 17 16 H 0.000000 17 H 2.496251 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0937905 3.6770791 3.0080406 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6890618237 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.75D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000840 0.002893 -0.001714 Rot= 1.000000 0.000407 -0.000124 0.000190 Ang= 0.05 deg. 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. SCF Done: E(RB3LYP) = -197.831742874 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515143 -0.000214004 -0.003534874 2 6 -0.001695612 -0.000613956 0.003910835 3 6 0.000554347 -0.004108993 -0.002119010 4 6 -0.000499309 0.002664020 0.001750352 5 1 -0.000020378 0.000083752 0.000040574 6 1 0.000148386 -0.000192209 0.000442104 7 1 -0.000120701 0.000388685 -0.000414019 8 1 0.000130010 0.000149113 -0.000097210 9 1 -0.000061806 -0.000600945 -0.000103280 10 1 -0.000010389 0.000494019 -0.000151137 11 1 0.000872522 -0.000551354 0.001782617 12 1 -0.001093653 0.001062273 -0.001635837 13 6 0.000655320 0.002897134 0.000282802 14 1 0.000090381 0.000006586 -0.000055760 15 1 0.000156657 -0.000001927 -0.000061379 16 1 -0.000244322 0.000237476 0.000331790 17 1 -0.000376596 -0.001699669 -0.000368571 ------------------------------------------------------------------- Cartesian Forces: Max 0.004108993 RMS 0.001316153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003872964 RMS 0.000884224 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 76 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00259 0.00331 0.01525 0.03709 Eigenvalues --- 0.04139 0.04331 0.04507 0.04641 0.04810 Eigenvalues --- 0.04907 0.05031 0.05079 0.05413 0.07963 Eigenvalues --- 0.10840 0.12066 0.12295 0.12382 0.12891 Eigenvalues --- 0.13788 0.14685 0.15028 0.15562 0.16065 Eigenvalues --- 0.18399 0.19326 0.23032 0.27410 0.28568 Eigenvalues --- 0.28923 0.30707 0.32757 0.33346 0.33749 Eigenvalues --- 0.33798 0.34045 0.34226 0.34388 0.34600 Eigenvalues --- 0.34679 0.34910 0.34977 0.353221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.23457454D-04 EMin= 2.49826315D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02444065 RMS(Int)= 0.00032498 Iteration 2 RMS(Cart)= 0.00036044 RMS(Int)= 0.00005675 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005675 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89849 0.00010 0.00000 -0.00022 -0.00022 2.89827 R2 2.06571 -0.00013 0.00000 -0.00001 -0.00001 2.06570 R3 2.06649 0.00031 0.00000 0.00026 0.00026 2.06675 R4 2.06608 -0.00037 0.00000 -0.00052 -0.00052 2.06556 R5 2.91563 -0.00029 0.00000 -0.00022 -0.00022 2.91541 R6 2.89830 0.00129 0.00000 0.00084 0.00084 2.89914 R7 2.07320 -0.00034 0.00000 -0.00017 -0.00017 2.07303 R8 2.89517 0.00002 0.00000 -0.00011 -0.00011 2.89506 R9 2.07061 -0.00045 0.00000 -0.00008 -0.00008 2.07052 R10 2.07053 0.00047 0.00000 0.00034 0.00034 2.07087 R11 2.06474 -0.00000 0.00000 -0.00001 -0.00001 2.06472 R12 2.06428 0.00026 0.00000 0.00022 0.00022 2.06451 R13 2.06446 -0.00038 0.00000 -0.00059 -0.00059 2.06387 R14 2.06570 -0.00008 0.00000 0.00001 0.00001 2.06571 R15 2.06591 -0.00002 0.00000 0.00028 0.00028 2.06619 R16 2.06654 0.00022 0.00000 -0.00026 -0.00026 2.06629 A1 1.93487 -0.00024 0.00000 -0.00107 -0.00107 1.93379 A2 1.94349 0.00091 0.00000 0.00156 0.00156 1.94505 A3 1.94877 -0.00063 0.00000 -0.00012 -0.00012 1.94865 A4 1.87997 -0.00026 0.00000 -0.00077 -0.00077 1.87920 A5 1.87253 0.00030 0.00000 0.00005 0.00004 1.87258 A6 1.88100 -0.00009 0.00000 0.00031 0.00031 1.88132 A7 1.97273 -0.00126 0.00000 -0.00570 -0.00581 1.96691 A8 1.90886 0.00387 0.00000 0.02727 0.02733 1.93618 A9 1.89235 -0.00173 0.00000 -0.01974 -0.01979 1.87256 A10 1.96651 -0.00190 0.00000 -0.00489 -0.00494 1.96157 A11 1.84938 0.00122 0.00000 0.00092 0.00080 1.85018 A12 1.86885 -0.00032 0.00000 0.00035 0.00048 1.86933 A13 2.02663 0.00045 0.00000 0.00158 0.00145 2.02808 A14 1.88881 0.00097 0.00000 0.00145 0.00132 1.89013 A15 1.89087 -0.00131 0.00000 -0.00182 -0.00198 1.88889 A16 1.92717 -0.00226 0.00000 -0.02393 -0.02390 1.90327 A17 1.87231 0.00209 0.00000 0.02370 0.02372 1.89603 A18 1.84979 0.00003 0.00000 -0.00061 -0.00045 1.84933 A19 1.92736 -0.00002 0.00000 -0.00058 -0.00058 1.92678 A20 1.95359 0.00076 0.00000 0.00155 0.00155 1.95514 A21 1.95391 -0.00075 0.00000 -0.00093 -0.00093 1.95298 A22 1.87240 -0.00025 0.00000 -0.00040 -0.00040 1.87200 A23 1.87226 0.00025 0.00000 0.00011 0.00011 1.87237 A24 1.88042 0.00001 0.00000 0.00024 0.00024 1.88065 A25 1.93456 -0.00016 0.00000 0.00100 0.00100 1.93556 A26 1.94880 -0.00029 0.00000 -0.00044 -0.00044 1.94836 A27 1.94376 0.00066 0.00000 -0.00049 -0.00049 1.94328 A28 1.87262 0.00016 0.00000 -0.00039 -0.00039 1.87223 A29 1.87987 -0.00021 0.00000 0.00039 0.00039 1.88025 A30 1.88101 -0.00018 0.00000 -0.00006 -0.00006 1.88095 D1 -3.04264 -0.00008 0.00000 0.02248 0.02245 -3.02019 D2 1.03446 0.00032 0.00000 0.01175 0.01167 1.04614 D3 -0.99773 -0.00044 0.00000 0.00744 0.00754 -0.99019 D4 -0.94987 0.00004 0.00000 0.02183 0.02179 -0.92807 D5 3.12723 0.00044 0.00000 0.01109 0.01102 3.13825 D6 1.09504 -0.00032 0.00000 0.00678 0.00689 1.10193 D7 1.15366 0.00012 0.00000 0.02323 0.02319 1.17685 D8 -1.05242 0.00053 0.00000 0.01249 0.01241 -1.04001 D9 -3.08462 -0.00024 0.00000 0.00818 0.00829 -3.07633 D10 -1.04720 -0.00295 0.00000 0.00000 0.00001 -1.04720 D11 3.05813 -0.00106 0.00000 0.02966 0.02968 3.08781 D12 1.05988 -0.00092 0.00000 0.03056 0.03055 1.09043 D13 1.12783 -0.00026 0.00000 0.02832 0.02828 1.15610 D14 -1.05003 0.00163 0.00000 0.05797 0.05795 -0.99208 D15 -3.04828 0.00177 0.00000 0.05888 0.05882 -2.98946 D16 -3.11724 -0.00091 0.00000 0.02670 0.02673 -3.09051 D17 0.98809 0.00098 0.00000 0.05636 0.05640 1.04449 D18 -1.01016 0.00112 0.00000 0.05726 0.05727 -0.95289 D19 -1.04448 0.00012 0.00000 0.01873 0.01872 -1.02576 D20 1.04233 0.00002 0.00000 0.01861 0.01860 1.06093 D21 -3.13711 0.00005 0.00000 0.01790 0.01789 -3.11922 D22 3.02908 0.00018 0.00000 0.00858 0.00855 3.03763 D23 -1.16729 0.00008 0.00000 0.00846 0.00843 -1.15887 D24 0.93646 0.00011 0.00000 0.00775 0.00771 0.94417 D25 1.00257 -0.00007 0.00000 0.00993 0.00998 1.01255 D26 3.08938 -0.00017 0.00000 0.00981 0.00986 3.09924 D27 -1.09005 -0.00014 0.00000 0.00909 0.00914 -1.08091 D28 3.12385 0.00007 0.00000 0.02712 0.02712 -3.13221 D29 -1.07450 0.00024 0.00000 0.02724 0.02725 -1.04725 D30 1.03897 0.00026 0.00000 0.02798 0.02799 1.06696 D31 -1.00126 -0.00016 0.00000 0.01027 0.01036 -0.99090 D32 1.08358 0.00002 0.00000 0.01039 0.01048 1.09406 D33 -3.08614 0.00004 0.00000 0.01114 0.01123 -3.07491 D34 1.00685 -0.00013 0.00000 0.01035 0.01025 1.01710 D35 3.09169 0.00004 0.00000 0.01047 0.01037 3.10206 D36 -1.07803 0.00006 0.00000 0.01122 0.01112 -1.06691 Item Value Threshold Converged? Maximum Force 0.002589 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.086068 0.001800 NO RMS Displacement 0.024428 0.001200 NO Predicted change in Energy=-2.683653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191485 -1.562244 0.547855 2 6 0 0.128408 -0.066702 0.663004 3 6 0 1.641451 0.211109 0.779847 4 6 0 2.353487 -0.416407 1.982449 5 1 0 3.413750 -0.152583 1.977431 6 1 0 1.937713 -0.069690 2.931371 7 1 0 2.290425 -1.506665 1.969770 8 1 0 -1.254188 -1.717288 0.344045 9 1 0 0.373803 -2.030776 -0.262736 10 1 0 0.043577 -2.097192 1.471614 11 1 0 1.791233 1.296275 0.801837 12 1 0 2.126497 -0.141478 -0.137386 13 6 0 -0.673878 0.579534 1.799822 14 1 0 -1.747964 0.457569 1.637384 15 1 0 -0.438433 0.127277 2.767042 16 1 0 -0.467744 1.650843 1.873316 17 1 0 -0.195218 0.408799 -0.271111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533700 0.000000 3 C 2.560909 1.542767 0.000000 4 C 3.138134 2.610404 1.532000 0.000000 5 H 4.126566 3.539571 2.169683 1.092605 0.000000 6 H 3.527371 2.901566 2.189902 1.092490 1.759420 7 H 2.860911 2.907825 2.188111 1.092154 1.759391 8 H 1.093122 2.176635 3.506189 4.170370 5.187089 9 H 1.093678 2.185131 2.778481 3.400911 4.217491 10 H 1.093049 2.187221 2.891366 2.902013 3.923700 11 H 3.488095 2.154522 1.095675 2.154821 2.472604 12 H 2.803778 2.153735 1.095858 2.149607 2.475801 13 C 2.527318 1.534158 2.556723 3.192208 4.156470 14 H 2.772966 2.178313 3.504888 4.207708 5.208762 15 H 2.800045 2.187673 2.877827 2.950593 3.942223 16 H 3.486702 2.184082 2.777986 3.499254 4.281259 17 H 2.134415 1.096998 2.125311 3.500771 4.289026 6 7 8 9 10 6 H 0.000000 7 H 1.764647 0.000000 8 H 4.426857 3.905333 0.000000 9 H 4.061280 2.988681 1.765450 0.000000 10 H 3.135189 2.375965 1.760663 1.766758 0.000000 11 H 2.534212 3.077293 4.308796 3.769839 3.875374 12 H 3.075396 2.516091 3.760849 2.580134 3.279063 13 C 2.919298 3.628802 2.780546 3.487908 2.790579 14 H 3.941651 4.503030 2.578088 3.782090 3.124724 15 H 2.389952 3.279035 3.152584 3.807423 2.618918 16 H 3.141009 4.193645 3.781728 4.338806 3.804022 17 H 3.877401 3.856031 2.453585 2.505071 3.061716 11 12 13 14 15 11 H 0.000000 12 H 1.749764 0.000000 13 C 2.754353 3.480623 0.000000 14 H 3.731954 4.303500 1.093125 0.000000 15 H 3.193744 3.884173 1.093383 1.760708 0.000000 16 H 2.525225 3.739709 1.093433 1.765937 1.766596 17 H 2.425864 2.389780 2.132376 2.460843 3.060847 16 17 16 H 0.000000 17 H 2.493092 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0479157 3.6922498 2.9941832 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5722245072 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.92D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001808 -0.003652 0.001940 Rot= 0.999999 0.000628 -0.000266 0.000823 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.832010725 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002603 0.000057624 -0.000589497 2 6 -0.000217032 0.000258862 0.000891405 3 6 0.000271778 -0.000674301 -0.000711098 4 6 -0.000088437 0.000468004 0.000242384 5 1 0.000007333 0.000017975 0.000019914 6 1 -0.000067864 -0.000007816 0.000018432 7 1 -0.000004892 -0.000011211 -0.000006009 8 1 0.000007332 0.000011656 0.000005665 9 1 0.000027555 0.000011388 0.000027931 10 1 0.000051933 0.000014236 0.000033026 11 1 0.000042456 -0.000074415 0.000059420 12 1 0.000007339 0.000034516 -0.000004703 13 6 0.000009199 -0.000045661 0.000046375 14 1 -0.000019194 0.000006797 -0.000009879 15 1 0.000033774 0.000008143 -0.000011405 16 1 -0.000027197 0.000024498 -0.000001258 17 1 -0.000031480 -0.000100296 -0.000010703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891405 RMS 0.000226742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476506 RMS 0.000099672 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 76 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-04 DEPred=-2.68D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.0735D+00 4.7908D-01 Trust test= 9.98D-01 RLast= 1.60D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00259 0.00331 0.01537 0.03695 Eigenvalues --- 0.04158 0.04344 0.04512 0.04643 0.04808 Eigenvalues --- 0.04909 0.05031 0.05080 0.05410 0.07961 Eigenvalues --- 0.10766 0.12067 0.12308 0.12380 0.12883 Eigenvalues --- 0.13819 0.14680 0.15051 0.15524 0.16064 Eigenvalues --- 0.18315 0.19360 0.23132 0.27383 0.28609 Eigenvalues --- 0.28912 0.30722 0.32748 0.33346 0.33754 Eigenvalues --- 0.33799 0.34048 0.34222 0.34385 0.34596 Eigenvalues --- 0.34680 0.34914 0.34959 0.353271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.78371021D-06 EMin= 2.49511502D-03 Quartic linear search produced a step of 0.02690. Iteration 1 RMS(Cart)= 0.00252855 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89827 -0.00007 -0.00001 0.00002 0.00001 2.89829 R2 2.06570 -0.00001 -0.00000 -0.00003 -0.00003 2.06567 R3 2.06675 -0.00001 0.00001 -0.00005 -0.00004 2.06671 R4 2.06556 0.00003 -0.00001 0.00013 0.00012 2.06568 R5 2.91541 0.00009 -0.00001 0.00043 0.00043 2.91583 R6 2.89914 0.00002 0.00002 -0.00015 -0.00012 2.89902 R7 2.07303 -0.00002 -0.00000 -0.00007 -0.00008 2.07295 R8 2.89506 -0.00004 -0.00000 -0.00005 -0.00005 2.89501 R9 2.07052 -0.00007 -0.00000 -0.00013 -0.00013 2.07040 R10 2.07087 -0.00000 0.00001 -0.00013 -0.00012 2.07075 R11 2.06472 0.00001 -0.00000 0.00002 0.00002 2.06474 R12 2.06451 0.00004 0.00001 0.00005 0.00005 2.06456 R13 2.06387 0.00001 -0.00002 0.00008 0.00007 2.06394 R14 2.06571 0.00002 0.00000 0.00007 0.00007 2.06578 R15 2.06619 -0.00001 0.00001 -0.00007 -0.00006 2.06613 R16 2.06629 0.00002 -0.00001 0.00005 0.00004 2.06633 A1 1.93379 0.00001 -0.00003 0.00032 0.00029 1.93408 A2 1.94505 -0.00001 0.00004 -0.00024 -0.00020 1.94485 A3 1.94865 -0.00006 -0.00000 -0.00041 -0.00041 1.94824 A4 1.87920 0.00002 -0.00002 0.00034 0.00032 1.87952 A5 1.87258 0.00004 0.00000 0.00025 0.00025 1.87283 A6 1.88132 0.00001 0.00001 -0.00023 -0.00022 1.88110 A7 1.96691 -0.00015 -0.00016 -0.00086 -0.00102 1.96589 A8 1.93618 0.00024 0.00073 -0.00041 0.00032 1.93651 A9 1.87256 -0.00017 -0.00053 -0.00018 -0.00072 1.87185 A10 1.96157 0.00001 -0.00013 0.00067 0.00054 1.96210 A11 1.85018 0.00006 0.00002 0.00050 0.00051 1.85069 A12 1.86933 0.00000 0.00001 0.00037 0.00038 1.86971 A13 2.02808 -0.00017 0.00004 -0.00079 -0.00076 2.02733 A14 1.89013 0.00009 0.00004 0.00027 0.00030 1.89043 A15 1.88889 0.00007 -0.00005 0.00053 0.00047 1.88937 A16 1.90327 -0.00019 -0.00064 -0.00031 -0.00095 1.90233 A17 1.89603 0.00024 0.00064 0.00022 0.00085 1.89688 A18 1.84933 -0.00003 -0.00001 0.00017 0.00016 1.84949 A19 1.92678 0.00003 -0.00002 0.00037 0.00036 1.92713 A20 1.95514 -0.00005 0.00004 -0.00050 -0.00046 1.95469 A21 1.95298 -0.00001 -0.00003 0.00002 -0.00000 1.95298 A22 1.87200 0.00002 -0.00001 0.00016 0.00015 1.87215 A23 1.87237 0.00000 0.00000 0.00012 0.00012 1.87249 A24 1.88065 0.00001 0.00001 -0.00016 -0.00015 1.88050 A25 1.93556 -0.00000 0.00003 -0.00018 -0.00015 1.93541 A26 1.94836 -0.00003 -0.00001 -0.00002 -0.00003 1.94833 A27 1.94328 0.00003 -0.00001 0.00016 0.00015 1.94342 A28 1.87223 0.00002 -0.00001 0.00015 0.00014 1.87237 A29 1.88025 -0.00002 0.00001 -0.00023 -0.00021 1.88004 A30 1.88095 0.00000 -0.00000 0.00011 0.00011 1.88106 D1 -3.02019 0.00007 0.00060 0.00041 0.00101 -3.01918 D2 1.04614 -0.00002 0.00031 0.00053 0.00084 1.04698 D3 -0.99019 -0.00006 0.00020 0.00042 0.00063 -0.98956 D4 -0.92807 0.00009 0.00059 0.00089 0.00148 -0.92660 D5 3.13825 0.00000 0.00030 0.00101 0.00131 3.13956 D6 1.10193 -0.00003 0.00019 0.00090 0.00109 1.10302 D7 1.17685 0.00006 0.00062 0.00015 0.00077 1.17762 D8 -1.04001 -0.00003 0.00033 0.00027 0.00060 -1.03941 D9 -3.07633 -0.00007 0.00022 0.00016 0.00039 -3.07594 D10 -1.04720 -0.00048 0.00000 0.00000 -0.00000 -1.04720 D11 3.08781 -0.00018 0.00080 0.00075 0.00155 3.08936 D12 1.09043 -0.00023 0.00082 0.00015 0.00097 1.09140 D13 1.15610 -0.00026 0.00076 -0.00072 0.00004 1.15615 D14 -0.99208 0.00003 0.00156 0.00004 0.00159 -0.99049 D15 -2.98946 -0.00001 0.00158 -0.00057 0.00101 -2.98845 D16 -3.09051 -0.00022 0.00072 0.00038 0.00110 -3.08942 D17 1.04449 0.00008 0.00152 0.00113 0.00265 1.04714 D18 -0.95289 0.00003 0.00154 0.00052 0.00207 -0.95083 D19 -1.02576 0.00003 0.00050 0.00209 0.00259 -1.02317 D20 1.06093 0.00004 0.00050 0.00215 0.00265 1.06357 D21 -3.11922 0.00004 0.00048 0.00238 0.00286 -3.11636 D22 3.03763 0.00003 0.00023 0.00305 0.00328 3.04090 D23 -1.15887 0.00004 0.00023 0.00311 0.00333 -1.15553 D24 0.94417 0.00004 0.00021 0.00334 0.00355 0.94772 D25 1.01255 -0.00005 0.00027 0.00186 0.00213 1.01468 D26 3.09924 -0.00004 0.00027 0.00192 0.00218 3.10142 D27 -1.08091 -0.00004 0.00025 0.00216 0.00240 -1.07851 D28 -3.13221 0.00012 0.00073 0.00540 0.00613 -3.12608 D29 -1.04725 0.00014 0.00073 0.00553 0.00626 -1.04099 D30 1.06696 0.00010 0.00075 0.00499 0.00574 1.07270 D31 -0.99090 -0.00003 0.00028 0.00494 0.00522 -0.98568 D32 1.09406 -0.00002 0.00028 0.00507 0.00535 1.09942 D33 -3.07491 -0.00005 0.00030 0.00453 0.00483 -3.07008 D34 1.01710 -0.00004 0.00028 0.00509 0.00536 1.02246 D35 3.10206 -0.00002 0.00028 0.00522 0.00550 3.10756 D36 -1.06691 -0.00006 0.00030 0.00468 0.00497 -1.06194 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009995 0.001800 NO RMS Displacement 0.002529 0.001200 NO Predicted change in Energy=-1.070238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191287 -1.561789 0.548467 2 6 0 0.128209 -0.066120 0.663153 3 6 0 1.641735 0.210668 0.779145 4 6 0 2.352969 -0.417641 1.981772 5 1 0 3.412321 -0.150102 1.980575 6 1 0 1.933045 -0.074979 2.930373 7 1 0 2.293626 -1.508102 1.966031 8 1 0 -1.253789 -1.717470 0.344190 9 1 0 0.374949 -2.030424 -0.261372 10 1 0 0.043813 -2.095985 1.472726 11 1 0 1.792502 1.295599 0.802532 12 1 0 2.126323 -0.141314 -0.138486 13 6 0 -0.673660 0.580568 1.799921 14 1 0 -1.747745 0.456068 1.639151 15 1 0 -0.435825 0.130590 2.767584 16 1 0 -0.469873 1.652504 1.871092 17 1 0 -0.195881 0.408311 -0.271297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533707 0.000000 3 C 2.560231 1.542992 0.000000 4 C 3.136347 2.609957 1.531971 0.000000 5 H 4.126716 3.539498 2.169923 1.092615 0.000000 6 H 3.520918 2.897895 2.189574 1.092518 1.759550 7 H 2.861321 2.909611 2.188111 1.092189 1.759504 8 H 1.093105 2.176836 3.505847 4.168925 5.187195 9 H 1.093655 2.184976 2.776674 3.397842 4.217531 10 H 1.093111 2.186981 2.890511 2.899684 3.923164 11 H 3.487783 2.154895 1.095607 2.154047 2.470152 12 H 2.803742 2.154237 1.095793 2.150166 2.478767 13 C 2.527551 1.534093 2.557315 3.192173 4.154727 14 H 2.771985 2.178177 3.505482 4.206734 5.206755 15 H 2.801504 2.187569 2.876901 2.948801 3.937817 16 H 3.486922 2.184144 2.780311 3.502311 4.281683 17 H 2.133853 1.096957 2.125870 3.500736 4.289741 6 7 8 9 10 6 H 0.000000 7 H 1.764601 0.000000 8 H 4.420637 3.906195 0.000000 9 H 4.054462 2.985878 1.765626 0.000000 10 H 3.127042 2.377102 1.760864 1.766649 0.000000 11 H 2.534944 3.076621 4.309124 3.768790 3.874263 12 H 3.075654 2.514973 3.760639 2.578982 3.279267 13 C 2.915917 3.632481 2.781489 3.487950 2.790297 14 H 3.936684 4.505274 2.577825 3.781595 3.122555 15 H 2.383339 3.282941 3.155507 3.808137 2.619989 16 H 3.143293 4.199449 3.781888 4.338789 3.804436 17 H 3.875124 3.856932 2.452944 2.504671 3.061138 11 12 13 14 15 11 H 0.000000 12 H 1.749763 0.000000 13 C 2.754634 3.481155 0.000000 14 H 3.733375 4.304098 1.093163 0.000000 15 H 3.191256 3.883783 1.093351 1.760804 0.000000 16 H 2.527358 3.741179 1.093454 1.765846 1.766658 17 H 2.427768 2.390054 2.132578 2.461782 3.060964 16 17 16 H 0.000000 17 H 2.492573 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0468466 3.6936134 2.9951090 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5809066366 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.91D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000098 0.000268 -0.000024 Rot= 1.000000 0.000022 -0.000047 0.000113 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.832011925 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012742 0.000028185 -0.000454434 2 6 -0.000091694 0.000126731 0.000730739 3 6 0.000133318 -0.000523970 -0.000532892 4 6 -0.000078875 0.000366425 0.000233336 5 1 -0.000003649 0.000007367 0.000004385 6 1 -0.000014361 -0.000001039 0.000009332 7 1 0.000004119 0.000007924 0.000004825 8 1 0.000006469 0.000005422 0.000005553 9 1 0.000004757 0.000005361 0.000002140 10 1 0.000010350 0.000001415 -0.000000299 11 1 -0.000004551 -0.000010142 -0.000008333 12 1 0.000017127 0.000001012 -0.000000075 13 6 -0.000000556 -0.000022473 0.000003805 14 1 0.000004296 0.000002556 -0.000000850 15 1 0.000009303 0.000006384 0.000000261 16 1 0.000000631 0.000005502 0.000002986 17 1 -0.000009426 -0.000006660 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730739 RMS 0.000173727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401184 RMS 0.000077553 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 76 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-06 DEPred=-1.07D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.0735D+00 5.8327D-02 Trust test= 1.12D+00 RLast= 1.94D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00261 0.00318 0.01566 0.03672 Eigenvalues --- 0.04163 0.04359 0.04481 0.04656 0.04791 Eigenvalues --- 0.04918 0.05005 0.05071 0.05409 0.07945 Eigenvalues --- 0.10977 0.12067 0.12319 0.12374 0.12842 Eigenvalues --- 0.13873 0.14655 0.15028 0.15561 0.16075 Eigenvalues --- 0.18178 0.19448 0.22722 0.27349 0.28689 Eigenvalues --- 0.28972 0.30688 0.32723 0.33340 0.33749 Eigenvalues --- 0.33798 0.34047 0.34181 0.34370 0.34580 Eigenvalues --- 0.34664 0.34900 0.34928 0.353541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.39900892D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21220 -0.21220 Iteration 1 RMS(Cart)= 0.00063002 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89829 -0.00002 0.00000 -0.00004 -0.00004 2.89825 R2 2.06567 -0.00001 -0.00001 -0.00002 -0.00003 2.06564 R3 2.06671 -0.00000 -0.00001 0.00001 -0.00000 2.06671 R4 2.06568 0.00000 0.00002 -0.00002 0.00001 2.06569 R5 2.91583 0.00000 0.00009 -0.00005 0.00004 2.91587 R6 2.89902 -0.00001 -0.00003 0.00002 -0.00001 2.89901 R7 2.07295 0.00000 -0.00002 0.00001 -0.00001 2.07294 R8 2.89501 0.00000 -0.00001 0.00003 0.00002 2.89502 R9 2.07040 -0.00001 -0.00003 -0.00001 -0.00004 2.07036 R10 2.07075 0.00001 -0.00003 0.00004 0.00001 2.07076 R11 2.06474 -0.00000 0.00000 -0.00001 -0.00001 2.06473 R12 2.06456 0.00001 0.00001 0.00002 0.00003 2.06459 R13 2.06394 -0.00001 0.00001 -0.00003 -0.00002 2.06392 R14 2.06578 -0.00000 0.00002 -0.00002 -0.00001 2.06577 R15 2.06613 -0.00000 -0.00001 -0.00000 -0.00001 2.06612 R16 2.06633 0.00001 0.00001 0.00001 0.00002 2.06635 A1 1.93408 -0.00001 0.00006 -0.00007 -0.00001 1.93408 A2 1.94485 -0.00001 -0.00004 -0.00002 -0.00006 1.94479 A3 1.94824 -0.00000 -0.00009 0.00006 -0.00003 1.94821 A4 1.87952 0.00001 0.00007 0.00001 0.00008 1.87960 A5 1.87283 0.00001 0.00005 0.00001 0.00007 1.87290 A6 1.88110 0.00000 -0.00005 0.00000 -0.00004 1.88106 A7 1.96589 -0.00004 -0.00022 0.00017 -0.00005 1.96584 A8 1.93651 0.00019 0.00007 -0.00003 0.00004 1.93654 A9 1.87185 -0.00014 -0.00015 0.00011 -0.00004 1.87181 A10 1.96210 -0.00003 0.00011 -0.00021 -0.00010 1.96200 A11 1.85069 0.00001 0.00011 0.00003 0.00014 1.85083 A12 1.86971 0.00001 0.00008 -0.00005 0.00003 1.86974 A13 2.02733 -0.00003 -0.00016 0.00006 -0.00010 2.02723 A14 1.89043 0.00001 0.00006 -0.00011 -0.00005 1.89039 A15 1.88937 0.00002 0.00010 0.00008 0.00018 1.88954 A16 1.90233 -0.00015 -0.00020 0.00021 0.00001 1.90234 A17 1.89688 0.00016 0.00018 -0.00019 -0.00001 1.89687 A18 1.84949 -0.00001 0.00003 -0.00006 -0.00003 1.84947 A19 1.92713 0.00000 0.00008 -0.00002 0.00005 1.92719 A20 1.95469 -0.00001 -0.00010 0.00003 -0.00007 1.95462 A21 1.95298 0.00001 -0.00000 0.00004 0.00004 1.95301 A22 1.87215 0.00000 0.00003 -0.00003 0.00000 1.87215 A23 1.87249 -0.00000 0.00003 0.00001 0.00004 1.87253 A24 1.88050 -0.00000 -0.00003 -0.00003 -0.00006 1.88044 A25 1.93541 0.00000 -0.00003 0.00006 0.00003 1.93544 A26 1.94833 -0.00000 -0.00001 0.00001 0.00000 1.94833 A27 1.94342 -0.00000 0.00003 -0.00006 -0.00003 1.94340 A28 1.87237 0.00001 0.00003 0.00004 0.00007 1.87244 A29 1.88004 -0.00000 -0.00005 0.00002 -0.00002 1.88002 A30 1.88106 -0.00000 0.00002 -0.00007 -0.00005 1.88102 D1 -3.01918 0.00006 0.00021 -0.00075 -0.00053 -3.01971 D2 1.04698 -0.00002 0.00018 -0.00057 -0.00039 1.04659 D3 -0.98956 -0.00004 0.00013 -0.00055 -0.00042 -0.98998 D4 -0.92660 0.00006 0.00031 -0.00079 -0.00048 -0.92707 D5 3.13956 -0.00001 0.00028 -0.00061 -0.00033 3.13922 D6 1.10302 -0.00004 0.00023 -0.00060 -0.00036 1.10266 D7 1.17762 0.00005 0.00016 -0.00076 -0.00059 1.17703 D8 -1.03941 -0.00002 0.00013 -0.00058 -0.00045 -1.03985 D9 -3.07594 -0.00005 0.00008 -0.00056 -0.00048 -3.07642 D10 -1.04720 -0.00040 -0.00000 0.00000 -0.00000 -1.04720 D11 3.08936 -0.00019 0.00033 -0.00024 0.00009 3.08945 D12 1.09140 -0.00020 0.00021 -0.00015 0.00006 1.09145 D13 1.15615 -0.00021 0.00001 -0.00008 -0.00007 1.15607 D14 -0.99049 -0.00000 0.00034 -0.00032 0.00002 -0.99046 D15 -2.98845 -0.00001 0.00021 -0.00023 -0.00002 -2.98847 D16 -3.08942 -0.00021 0.00023 -0.00024 -0.00001 -3.08942 D17 1.04714 -0.00000 0.00056 -0.00048 0.00009 1.04722 D18 -0.95083 -0.00001 0.00044 -0.00039 0.00005 -0.95078 D19 -1.02317 0.00004 0.00055 -0.00034 0.00021 -1.02296 D20 1.06357 0.00005 0.00056 -0.00024 0.00032 1.06390 D21 -3.11636 0.00004 0.00061 -0.00036 0.00024 -3.11611 D22 3.04090 -0.00002 0.00070 -0.00037 0.00033 3.04123 D23 -1.15553 -0.00002 0.00071 -0.00027 0.00044 -1.15510 D24 0.94772 -0.00002 0.00075 -0.00039 0.00036 0.94808 D25 1.01468 -0.00002 0.00045 -0.00025 0.00020 1.01488 D26 3.10142 -0.00002 0.00046 -0.00015 0.00031 3.10173 D27 -1.07851 -0.00002 0.00051 -0.00028 0.00023 -1.07828 D28 -3.12608 0.00010 0.00130 0.00035 0.00165 -3.12443 D29 -1.04099 0.00009 0.00133 0.00031 0.00164 -1.03935 D30 1.07270 0.00009 0.00122 0.00032 0.00154 1.07424 D31 -0.98568 -0.00004 0.00111 0.00042 0.00153 -0.98415 D32 1.09942 -0.00004 0.00114 0.00038 0.00152 1.10093 D33 -3.07008 -0.00004 0.00103 0.00039 0.00142 -3.06866 D34 1.02246 -0.00004 0.00114 0.00036 0.00150 1.02396 D35 3.10756 -0.00004 0.00117 0.00032 0.00149 3.10904 D36 -1.06194 -0.00004 0.00106 0.00033 0.00139 -1.06055 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002481 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-4.773273D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191363 -1.561768 0.548525 2 6 0 0.128190 -0.066119 0.663065 3 6 0 1.641761 0.210548 0.779030 4 6 0 2.352817 -0.417773 1.981766 5 1 0 3.411864 -0.149044 1.981603 6 1 0 1.931733 -0.076196 2.930264 7 1 0 2.294672 -1.508280 1.965323 8 1 0 -1.253959 -1.717436 0.344796 9 1 0 0.374524 -2.030343 -0.261591 10 1 0 0.044281 -2.095963 1.472650 11 1 0 1.792565 1.295455 0.802407 12 1 0 2.126483 -0.141457 -0.138530 13 6 0 -0.673476 0.580717 1.799885 14 1 0 -1.747587 0.456087 1.639422 15 1 0 -0.435287 0.131043 2.767594 16 1 0 -0.469786 1.652702 1.870744 17 1 0 -0.196000 0.408210 -0.271398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533687 0.000000 3 C 2.560191 1.543014 0.000000 4 C 3.136200 2.609904 1.531979 0.000000 5 H 4.127075 3.539483 2.169966 1.092610 0.000000 6 H 3.519536 2.897078 2.189546 1.092536 1.759561 7 H 2.861913 2.910214 2.188138 1.092180 1.759519 8 H 1.093091 2.176804 3.505835 4.168648 5.187378 9 H 1.093654 2.184913 2.776756 3.398040 4.218607 10 H 1.093115 2.186947 2.890164 2.899113 3.923028 11 H 3.487714 2.154866 1.095588 2.154048 2.469658 12 H 2.803879 2.154392 1.095800 2.150170 2.479360 13 C 2.527562 1.534088 2.557243 3.191944 4.153983 14 H 2.771935 2.178189 3.505459 4.206440 5.206074 15 H 2.801673 2.187561 2.876602 2.948261 3.936598 16 H 3.486918 2.184127 2.780338 3.502325 4.280863 17 H 2.133801 1.096954 2.125991 3.500780 4.289899 6 7 8 9 10 6 H 0.000000 7 H 1.764568 0.000000 8 H 4.418930 3.906742 0.000000 9 H 4.053582 2.986413 1.765665 0.000000 10 H 3.125151 2.377469 1.760898 1.766624 0.000000 11 H 2.535462 3.076591 4.309087 3.768802 3.873944 12 H 3.075659 2.514495 3.760944 2.579224 3.278957 13 C 2.914858 3.633342 2.781322 3.487925 2.790496 14 H 3.935351 4.506085 2.577581 3.781473 3.122749 15 H 2.381636 3.283853 3.155479 3.808326 2.620385 16 H 3.143082 4.200355 3.781703 4.338725 3.804633 17 H 3.874601 3.857369 2.453028 2.504423 3.061098 11 12 13 14 15 11 H 0.000000 12 H 1.749737 0.000000 13 C 2.754482 3.481200 0.000000 14 H 3.733337 4.304252 1.093159 0.000000 15 H 3.190790 3.883616 1.093344 1.760840 0.000000 16 H 2.527292 3.741230 1.093464 1.765834 1.766629 17 H 2.427891 2.390338 2.132594 2.461899 3.060973 16 17 16 H 0.000000 17 H 2.492487 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0466623 3.6939128 2.9953367 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5833263748 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.91D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000009 -0.000016 -0.000051 Rot= 1.000000 0.000011 -0.000001 0.000022 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.832011982 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027036 0.000024424 -0.000445954 2 6 -0.000077315 0.000118791 0.000730348 3 6 0.000130681 -0.000526652 -0.000534352 4 6 -0.000089842 0.000377066 0.000248328 5 1 -0.000001410 0.000003431 -0.000000915 6 1 -0.000000310 -0.000000237 0.000002041 7 1 0.000002292 0.000002924 0.000000740 8 1 0.000001000 -0.000001519 0.000001903 9 1 -0.000000286 0.000001808 -0.000000417 10 1 0.000002507 0.000001108 -0.000000745 11 1 -0.000002874 0.000001242 -0.000004224 12 1 0.000005874 0.000001188 -0.000000072 13 6 0.000001797 -0.000005839 -0.000000175 14 1 0.000002606 -0.000001219 0.000000565 15 1 0.000000696 0.000001397 0.000000973 16 1 -0.000000010 0.000000815 0.000002074 17 1 -0.000002442 0.000001272 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730348 RMS 0.000174095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397158 RMS 0.000076381 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 76 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.63D-08 DEPred=-4.77D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.86D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00207 0.00271 0.00310 0.01541 0.03671 Eigenvalues --- 0.04172 0.04332 0.04465 0.04662 0.04860 Eigenvalues --- 0.04906 0.05036 0.05063 0.05408 0.07905 Eigenvalues --- 0.10698 0.12067 0.12338 0.12383 0.12664 Eigenvalues --- 0.13929 0.14676 0.14981 0.15551 0.16069 Eigenvalues --- 0.18136 0.19301 0.22201 0.27298 0.28854 Eigenvalues --- 0.28964 0.30387 0.32717 0.33316 0.33712 Eigenvalues --- 0.33801 0.34059 0.34185 0.34347 0.34532 Eigenvalues --- 0.34615 0.34881 0.34949 0.353681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.61371779D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.49664 -0.57863 0.08198 Iteration 1 RMS(Cart)= 0.00019614 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89825 -0.00000 -0.00002 0.00001 -0.00001 2.89824 R2 2.06564 -0.00000 -0.00001 0.00001 -0.00000 2.06564 R3 2.06671 -0.00000 0.00000 -0.00001 -0.00000 2.06670 R4 2.06569 -0.00000 -0.00001 0.00000 -0.00001 2.06568 R5 2.91587 -0.00000 -0.00001 -0.00000 -0.00002 2.91586 R6 2.89901 -0.00000 0.00001 -0.00000 0.00000 2.89901 R7 2.07294 0.00000 0.00000 0.00000 0.00000 2.07295 R8 2.89502 0.00000 0.00001 0.00000 0.00001 2.89504 R9 2.07036 0.00000 -0.00001 0.00001 -0.00000 2.07036 R10 2.07076 0.00000 0.00002 -0.00001 0.00001 2.07077 R11 2.06473 -0.00000 -0.00001 0.00000 -0.00000 2.06473 R12 2.06459 0.00000 0.00001 -0.00001 0.00001 2.06460 R13 2.06392 -0.00000 -0.00001 0.00001 -0.00001 2.06391 R14 2.06577 -0.00000 -0.00001 0.00000 -0.00001 2.06576 R15 2.06612 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 R16 2.06635 0.00000 0.00001 0.00000 0.00001 2.06635 A1 1.93408 0.00000 -0.00003 0.00002 -0.00000 1.93407 A2 1.94479 -0.00000 -0.00001 -0.00000 -0.00002 1.94477 A3 1.94821 -0.00000 0.00002 -0.00003 -0.00001 1.94820 A4 1.87960 0.00000 0.00001 -0.00001 0.00001 1.87961 A5 1.87290 0.00000 0.00001 -0.00000 0.00001 1.87291 A6 1.88106 0.00000 -0.00000 0.00001 0.00001 1.88107 A7 1.96584 -0.00004 0.00006 -0.00001 0.00005 1.96589 A8 1.93654 0.00018 -0.00001 0.00002 0.00001 1.93655 A9 1.87181 -0.00014 0.00004 -0.00002 0.00002 1.87182 A10 1.96200 -0.00002 -0.00009 0.00002 -0.00008 1.96193 A11 1.85083 0.00000 0.00003 -0.00001 0.00002 1.85085 A12 1.86974 0.00001 -0.00002 0.00000 -0.00002 1.86973 A13 2.02723 -0.00001 0.00001 -0.00006 -0.00005 2.02718 A14 1.89039 0.00001 -0.00005 0.00003 -0.00002 1.89037 A15 1.88954 0.00000 0.00005 0.00004 0.00009 1.88963 A16 1.90234 -0.00015 0.00008 -0.00004 0.00004 1.90238 A17 1.89687 0.00016 -0.00008 0.00004 -0.00004 1.89683 A18 1.84947 -0.00000 -0.00003 0.00001 -0.00002 1.84945 A19 1.92719 -0.00000 -0.00000 0.00000 0.00000 1.92719 A20 1.95462 0.00000 0.00000 0.00002 0.00002 1.95464 A21 1.95301 0.00000 0.00002 -0.00002 -0.00000 1.95301 A22 1.87215 -0.00000 -0.00001 0.00000 -0.00001 1.87214 A23 1.87253 -0.00000 0.00001 -0.00001 0.00000 1.87253 A24 1.88044 -0.00000 -0.00002 0.00000 -0.00002 1.88042 A25 1.93544 -0.00000 0.00003 -0.00003 0.00000 1.93544 A26 1.94833 0.00000 0.00000 0.00002 0.00002 1.94835 A27 1.94340 0.00000 -0.00003 0.00002 -0.00000 1.94339 A28 1.87244 0.00000 0.00002 -0.00001 0.00001 1.87245 A29 1.88002 0.00000 0.00001 -0.00001 -0.00000 1.88001 A30 1.88102 -0.00000 -0.00003 0.00001 -0.00002 1.88099 D1 -3.01971 0.00006 -0.00035 -0.00001 -0.00035 -3.02006 D2 1.04659 -0.00002 -0.00026 -0.00003 -0.00029 1.04629 D3 -0.98998 -0.00004 -0.00026 -0.00003 -0.00029 -0.99027 D4 -0.92707 0.00006 -0.00036 0.00000 -0.00036 -0.92743 D5 3.13922 -0.00002 -0.00027 -0.00002 -0.00030 3.13893 D6 1.10266 -0.00004 -0.00027 -0.00002 -0.00029 1.10236 D7 1.17703 0.00006 -0.00036 -0.00000 -0.00036 1.17667 D8 -1.03985 -0.00002 -0.00027 -0.00003 -0.00030 -1.04016 D9 -3.07642 -0.00004 -0.00027 -0.00003 -0.00030 -3.07672 D10 -1.04720 -0.00040 -0.00000 0.00000 -0.00000 -1.04720 D11 3.08945 -0.00019 -0.00008 0.00007 -0.00001 3.08944 D12 1.09145 -0.00019 -0.00005 0.00003 -0.00002 1.09143 D13 1.15607 -0.00021 -0.00004 0.00003 -0.00001 1.15606 D14 -0.99046 -0.00000 -0.00012 0.00010 -0.00002 -0.99049 D15 -2.98847 -0.00000 -0.00009 0.00006 -0.00003 -2.98850 D16 -3.08942 -0.00021 -0.00009 0.00003 -0.00006 -3.08948 D17 1.04722 -0.00000 -0.00017 0.00011 -0.00007 1.04716 D18 -0.95078 -0.00000 -0.00014 0.00006 -0.00008 -0.95086 D19 -1.02296 0.00004 -0.00011 -0.00005 -0.00016 -1.02312 D20 1.06390 0.00005 -0.00006 -0.00007 -0.00013 1.06377 D21 -3.11611 0.00004 -0.00011 -0.00004 -0.00015 -3.11626 D22 3.04123 -0.00003 -0.00011 -0.00006 -0.00017 3.04106 D23 -1.15510 -0.00002 -0.00005 -0.00008 -0.00014 -1.15523 D24 0.94808 -0.00003 -0.00011 -0.00005 -0.00016 0.94792 D25 1.01488 -0.00002 -0.00008 -0.00006 -0.00014 1.01474 D26 3.10173 -0.00002 -0.00002 -0.00009 -0.00011 3.10162 D27 -1.07828 -0.00002 -0.00008 -0.00005 -0.00013 -1.07841 D28 -3.12443 0.00008 0.00032 0.00002 0.00033 -3.12410 D29 -1.03935 0.00008 0.00030 0.00003 0.00034 -1.03901 D30 1.07424 0.00008 0.00029 0.00004 0.00033 1.07457 D31 -0.98415 -0.00004 0.00033 -0.00002 0.00031 -0.98384 D32 1.10093 -0.00004 0.00031 -0.00001 0.00031 1.10124 D33 -3.06866 -0.00004 0.00031 -0.00000 0.00030 -3.06836 D34 1.02396 -0.00004 0.00030 -0.00002 0.00029 1.02425 D35 3.10904 -0.00004 0.00029 0.00000 0.00029 3.10933 D36 -1.06055 -0.00004 0.00028 0.00000 0.00028 -1.06027 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-4.618698D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.543 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5341 -DE/DX = 0.0 ! ! R7 R(2,17) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0925 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0922 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.8144 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4281 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6242 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.693 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3091 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7766 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6344 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.9557 -DE/DX = 0.0002 ! ! A9 A(1,2,17) 107.2466 -DE/DX = -0.0001 ! ! A10 A(3,2,13) 112.4144 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.0448 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.1283 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1517 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3112 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.2628 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.9958 -DE/DX = -0.0002 ! ! A17 A(4,3,12) 108.6827 -DE/DX = 0.0002 ! ! A18 A(11,3,12) 105.9667 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4196 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9913 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8995 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2663 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.288 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7413 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.8925 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.6312 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3484 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.2829 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7169 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7742 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -173.0166 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) 59.9651 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -56.7216 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -53.1174 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 179.8643 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 63.1776 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 67.439 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -59.5793 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -176.266 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -59.9999 -DE/DX = -0.0004 ! ! D11 D(1,2,3,11) 177.0125 -DE/DX = -0.0002 ! ! D12 D(1,2,3,12) 62.5355 -DE/DX = -0.0002 ! ! D13 D(13,2,3,4) 66.2381 -DE/DX = -0.0002 ! ! D14 D(13,2,3,11) -56.7495 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -171.2265 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -177.0109 -DE/DX = -0.0002 ! ! D17 D(17,2,3,11) 60.0016 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -54.4754 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -58.6113 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 60.9569 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -178.5401 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 174.2497 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -66.1821 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 54.321 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 58.1481 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 177.7163 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -61.7807 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.0168 -DE/DX = 0.0001 ! ! D29 D(2,3,4,6) -59.5502 -DE/DX = 0.0001 ! ! D30 D(2,3,4,7) 61.5495 -DE/DX = 0.0001 ! ! D31 D(11,3,4,5) -56.3877 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 63.0788 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) -175.8214 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 58.6686 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) 178.1351 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -60.7651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00944820 RMS(Int)= 0.00630947 Iteration 2 RMS(Cart)= 0.00004908 RMS(Int)= 0.00630938 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00630938 Iteration 1 RMS(Cart)= 0.00632358 RMS(Int)= 0.00422552 Iteration 2 RMS(Cart)= 0.00423304 RMS(Int)= 0.00466944 Iteration 3 RMS(Cart)= 0.00283378 RMS(Int)= 0.00537259 Iteration 4 RMS(Cart)= 0.00189716 RMS(Int)= 0.00596437 Iteration 5 RMS(Cart)= 0.00127017 RMS(Int)= 0.00639956 Iteration 6 RMS(Cart)= 0.00085042 RMS(Int)= 0.00670489 Iteration 7 RMS(Cart)= 0.00056940 RMS(Int)= 0.00691472 Iteration 8 RMS(Cart)= 0.00038125 RMS(Int)= 0.00705740 Iteration 9 RMS(Cart)= 0.00025527 RMS(Int)= 0.00715386 Iteration 10 RMS(Cart)= 0.00017092 RMS(Int)= 0.00721884 Iteration 11 RMS(Cart)= 0.00011445 RMS(Int)= 0.00726253 Iteration 12 RMS(Cart)= 0.00007663 RMS(Int)= 0.00729185 Iteration 13 RMS(Cart)= 0.00005131 RMS(Int)= 0.00731152 Iteration 14 RMS(Cart)= 0.00003436 RMS(Int)= 0.00732471 Iteration 15 RMS(Cart)= 0.00002301 RMS(Int)= 0.00733354 Iteration 16 RMS(Cart)= 0.00001540 RMS(Int)= 0.00733946 Iteration 17 RMS(Cart)= 0.00001031 RMS(Int)= 0.00734343 Iteration 18 RMS(Cart)= 0.00000691 RMS(Int)= 0.00734608 Iteration 19 RMS(Cart)= 0.00000462 RMS(Int)= 0.00734786 Iteration 20 RMS(Cart)= 0.00000310 RMS(Int)= 0.00734905 Iteration 21 RMS(Cart)= 0.00000207 RMS(Int)= 0.00734985 Iteration 22 RMS(Cart)= 0.00000139 RMS(Int)= 0.00735038 Iteration 23 RMS(Cart)= 0.00000093 RMS(Int)= 0.00735074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188105 -1.553853 0.575644 2 6 0 0.134597 -0.056499 0.653698 3 6 0 1.644594 0.231926 0.786447 4 6 0 2.357974 -0.436410 1.966103 5 1 0 3.416998 -0.167676 1.972974 6 1 0 1.938674 -0.126963 2.926403 7 1 0 2.299876 -1.525807 1.913123 8 1 0 -1.250255 -1.712150 0.371622 9 1 0 0.379871 -2.044036 -0.220134 10 1 0 0.042583 -2.065106 1.513922 11 1 0 1.785147 1.318063 0.816046 12 1 0 2.142463 -0.111885 -0.127190 13 6 0 -0.685639 0.578368 1.784022 14 1 0 -1.756608 0.441556 1.612802 15 1 0 -0.451642 0.129363 2.753062 16 1 0 -0.495212 1.652511 1.859161 17 1 0 -0.183881 0.418979 -0.282149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533721 0.000000 3 C 2.567534 1.543017 0.000000 4 C 3.108790 2.609626 1.532049 0.000000 5 H 4.107407 3.539352 2.170011 1.092610 0.000000 6 H 3.476388 2.902558 2.189679 1.092586 1.759581 7 H 2.824834 2.904040 2.188246 1.092230 1.759563 8 H 1.093090 2.176824 3.511647 4.145986 5.170395 9 H 1.093681 2.184958 2.791547 3.358122 4.189820 10 H 1.093143 2.186997 2.893444 2.866733 3.898416 11 H 3.492767 2.154087 1.095593 2.174612 2.491755 12 H 2.829275 2.155082 1.095815 2.129234 2.457284 13 C 2.500817 1.534104 2.558352 3.213489 4.174197 14 H 2.741817 2.178210 3.506420 4.222018 5.221790 15 H 2.764745 2.187590 2.876160 2.972094 3.957669 16 H 3.467348 2.184151 2.783441 3.537754 4.316414 17 H 2.151254 1.096958 2.126078 3.499623 4.289065 6 7 8 9 10 6 H 0.000000 7 H 1.764643 0.000000 8 H 4.382806 3.874839 0.000000 9 H 4.000715 2.916464 1.765682 0.000000 10 H 3.057231 2.354905 1.760925 1.766679 0.000000 11 H 2.562279 3.091297 4.312003 3.788427 3.869030 12 H 3.060422 2.487334 3.784204 2.616979 3.304212 13 C 2.947803 3.654794 2.749571 3.468278 2.755217 14 H 3.962811 4.518382 2.536804 3.755311 3.087106 15 H 2.410261 3.319026 3.114515 3.775574 2.568155 16 H 3.198333 4.232863 3.755503 4.330553 3.772147 17 H 3.885627 3.843236 2.471089 2.527470 3.073733 11 12 13 14 15 11 H 0.000000 12 H 1.749891 0.000000 13 C 2.754797 3.482433 0.000000 14 H 3.734583 4.305418 1.093165 0.000000 15 H 3.188771 3.883739 1.093343 1.760851 0.000000 16 H 2.529818 3.743796 1.093476 1.765849 1.766617 17 H 2.427232 2.391172 2.132188 2.462685 3.060731 16 17 16 H 0.000000 17 H 2.490730 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1058601 3.6771601 3.0069776 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.7113256875 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.67D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000746 0.002552 -0.001496 Rot= 1.000000 0.000432 -0.000151 0.000183 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.831607736 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001568371 -0.000279049 -0.004084268 2 6 -0.001868787 -0.000383693 0.004805177 3 6 0.000813138 -0.004662436 -0.002939421 4 6 -0.000614038 0.003038071 0.002203426 5 1 -0.000015183 0.000083025 0.000043888 6 1 0.000155901 -0.000207492 0.000433773 7 1 -0.000141439 0.000397188 -0.000398458 8 1 0.000125408 0.000146063 -0.000100066 9 1 -0.000075955 -0.000605019 -0.000084312 10 1 0.000010486 0.000489553 -0.000149990 11 1 0.000895376 -0.000613577 0.001751427 12 1 -0.001094308 0.001142925 -0.001579213 13 6 0.000619379 0.002906540 0.000216844 14 1 0.000092842 0.000010284 -0.000059128 15 1 0.000166445 -0.000003677 -0.000058448 16 1 -0.000247462 0.000245387 0.000327725 17 1 -0.000390176 -0.001704095 -0.000328955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004805177 RMS 0.001497042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004072690 RMS 0.000946438 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 77 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00207 0.00271 0.00309 0.01538 0.03688 Eigenvalues --- 0.04149 0.04307 0.04467 0.04662 0.04856 Eigenvalues --- 0.04907 0.05032 0.05062 0.05413 0.07909 Eigenvalues --- 0.10708 0.12067 0.12340 0.12381 0.12677 Eigenvalues --- 0.13912 0.14676 0.14984 0.15550 0.16071 Eigenvalues --- 0.18136 0.19299 0.22169 0.27298 0.28853 Eigenvalues --- 0.28965 0.30384 0.32716 0.33316 0.33709 Eigenvalues --- 0.33798 0.34059 0.34184 0.34350 0.34531 Eigenvalues --- 0.34616 0.34886 0.34948 0.353681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.20906552D-04 EMin= 2.07413526D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02414483 RMS(Int)= 0.00032674 Iteration 2 RMS(Cart)= 0.00036016 RMS(Int)= 0.00005584 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005584 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89831 0.00012 0.00000 -0.00031 -0.00031 2.89800 R2 2.06564 -0.00012 0.00000 -0.00007 -0.00007 2.06557 R3 2.06676 0.00029 0.00000 0.00018 0.00018 2.06694 R4 2.06574 -0.00036 0.00000 -0.00044 -0.00044 2.06530 R5 2.91588 -0.00020 0.00000 0.00018 0.00018 2.91606 R6 2.89904 0.00128 0.00000 0.00094 0.00094 2.89998 R7 2.07295 -0.00034 0.00000 -0.00022 -0.00022 2.07273 R8 2.89515 0.00003 0.00000 0.00001 0.00001 2.89516 R9 2.07037 -0.00045 0.00000 -0.00022 -0.00022 2.07015 R10 2.07079 0.00046 0.00000 0.00040 0.00040 2.07119 R11 2.06473 0.00001 0.00000 -0.00001 -0.00001 2.06473 R12 2.06469 0.00026 0.00000 0.00036 0.00036 2.06505 R13 2.06402 -0.00037 0.00000 -0.00062 -0.00062 2.06339 R14 2.06578 -0.00008 0.00000 -0.00004 -0.00004 2.06575 R15 2.06612 -0.00002 0.00000 0.00022 0.00022 2.06633 R16 2.06637 0.00022 0.00000 -0.00014 -0.00014 2.06623 A1 1.93406 -0.00024 0.00000 -0.00090 -0.00090 1.93317 A2 1.94478 0.00093 0.00000 0.00153 0.00153 1.94631 A3 1.94821 -0.00065 0.00000 -0.00069 -0.00069 1.94752 A4 1.87959 -0.00026 0.00000 -0.00052 -0.00052 1.87907 A5 1.87290 0.00031 0.00000 0.00040 0.00039 1.87330 A6 1.88107 -0.00009 0.00000 0.00018 0.00018 1.88125 A7 1.97444 -0.00129 0.00000 -0.00575 -0.00584 1.96860 A8 1.90607 0.00407 0.00000 0.02729 0.02734 1.93341 A9 1.89512 -0.00190 0.00000 -0.01968 -0.01972 1.87540 A10 1.96328 -0.00193 0.00000 -0.00583 -0.00588 1.95740 A11 1.85094 0.00123 0.00000 0.00206 0.00194 1.85288 A12 1.86918 -0.00033 0.00000 0.00031 0.00044 1.86962 A13 2.02681 0.00050 0.00000 0.00084 0.00071 2.02752 A14 1.88933 0.00098 0.00000 0.00170 0.00157 1.89090 A15 1.89045 -0.00131 0.00000 -0.00080 -0.00095 1.88950 A16 1.93043 -0.00247 0.00000 -0.02390 -0.02387 1.90657 A17 1.86874 0.00227 0.00000 0.02355 0.02357 1.89230 A18 1.84968 0.00002 0.00000 -0.00090 -0.00074 1.84894 A19 1.92716 -0.00002 0.00000 -0.00034 -0.00034 1.92683 A20 1.95466 0.00077 0.00000 0.00158 0.00158 1.95625 A21 1.95302 -0.00077 0.00000 -0.00109 -0.00109 1.95193 A22 1.87212 -0.00025 0.00000 -0.00043 -0.00043 1.87169 A23 1.87253 0.00026 0.00000 0.00026 0.00026 1.87280 A24 1.88043 0.00001 0.00000 -0.00000 -0.00000 1.88043 A25 1.93544 -0.00016 0.00000 0.00095 0.00095 1.93639 A26 1.94835 -0.00030 0.00000 -0.00043 -0.00043 1.94792 A27 1.94339 0.00067 0.00000 -0.00036 -0.00036 1.94303 A28 1.87245 0.00016 0.00000 -0.00009 -0.00009 1.87236 A29 1.88001 -0.00021 0.00000 0.00015 0.00015 1.88017 A30 1.88098 -0.00018 0.00000 -0.00022 -0.00022 1.88076 D1 -3.03200 -0.00001 0.00000 0.01570 0.01567 -3.01634 D2 1.05027 0.00029 0.00000 0.00629 0.00622 1.05649 D3 -0.98234 -0.00050 0.00000 0.00190 0.00200 -0.98033 D4 -0.93938 0.00011 0.00000 0.01545 0.01542 -0.92396 D5 -3.14029 0.00041 0.00000 0.00605 0.00597 -3.13432 D6 1.11028 -0.00038 0.00000 0.00165 0.00176 1.11204 D7 1.16474 0.00018 0.00000 0.01626 0.01623 1.18097 D8 -1.03617 0.00049 0.00000 0.00685 0.00678 -1.02939 D9 -3.06878 -0.00030 0.00000 0.00246 0.00256 -3.06621 D10 -0.97739 -0.00343 0.00000 0.00000 0.00000 -0.97739 D11 3.12300 -0.00129 0.00000 0.03001 0.03003 -3.13015 D12 1.12483 -0.00114 0.00000 0.03059 0.03058 1.15542 D13 1.19265 -0.00051 0.00000 0.02750 0.02747 1.22012 D14 -0.99014 0.00163 0.00000 0.05751 0.05750 -0.93265 D15 -2.98831 0.00178 0.00000 0.05810 0.05805 -2.93026 D16 -3.05278 -0.00118 0.00000 0.02603 0.02606 -3.02672 D17 1.04762 0.00096 0.00000 0.05604 0.05609 1.10370 D18 -0.95055 0.00111 0.00000 0.05662 0.05664 -0.89392 D19 -1.03075 0.00018 0.00000 0.01685 0.01683 -1.01392 D20 1.05614 0.00008 0.00000 0.01708 0.01707 1.07320 D21 -3.12390 0.00011 0.00000 0.01626 0.01624 -3.10766 D22 3.04513 0.00014 0.00000 0.00762 0.00759 3.05272 D23 -1.15117 0.00005 0.00000 0.00785 0.00782 -1.14334 D24 0.95198 0.00007 0.00000 0.00703 0.00700 0.95898 D25 1.01829 -0.00010 0.00000 0.00812 0.00817 1.02646 D26 3.10518 -0.00019 0.00000 0.00835 0.00840 3.11358 D27 -1.07486 -0.00017 0.00000 0.00753 0.00758 -1.06728 D28 -3.13823 0.00017 0.00000 0.02962 0.02962 -3.10861 D29 -1.05317 0.00034 0.00000 0.02989 0.02989 -1.02328 D30 1.06045 0.00036 0.00000 0.03023 0.03023 1.09068 D31 -0.97657 -0.00020 0.00000 0.01245 0.01255 -0.96402 D32 1.10849 -0.00003 0.00000 0.01272 0.01281 1.12131 D33 -3.06107 -0.00001 0.00000 0.01307 0.01316 -3.04792 D34 1.03110 -0.00019 0.00000 0.01225 0.01215 1.04325 D35 3.11616 -0.00002 0.00000 0.01252 0.01242 3.12858 D36 -1.05341 0.00000 0.00000 0.01286 0.01276 -1.04064 Item Value Threshold Converged? Maximum Force 0.002579 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.085465 0.001800 NO RMS Displacement 0.024135 0.001200 NO Predicted change in Energy=-2.667800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183911 -1.562595 0.576645 2 6 0 0.128213 -0.063568 0.662055 3 6 0 1.638467 0.226247 0.789896 4 6 0 2.359000 -0.447969 1.961841 5 1 0 3.410932 -0.153343 1.982447 6 1 0 1.925710 -0.169409 2.925596 7 1 0 2.328123 -1.536753 1.885409 8 1 0 -1.242808 -1.726199 0.360464 9 1 0 0.395135 -2.048503 -0.213892 10 1 0 0.039327 -2.073937 1.516402 11 1 0 1.776862 1.310878 0.856923 12 1 0 2.127429 -0.082553 -0.141143 13 6 0 -0.684932 0.598799 1.782351 14 1 0 -1.757101 0.456797 1.623428 15 1 0 -0.442630 0.174589 2.760607 16 1 0 -0.494910 1.674554 1.828980 17 1 0 -0.191474 0.393347 -0.282453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533557 0.000000 3 C 2.562516 1.543114 0.000000 4 C 3.102830 2.610291 1.532055 0.000000 5 H 4.109156 3.539454 2.169769 1.092607 0.000000 6 H 3.450947 2.892372 2.190951 1.092776 1.759452 7 H 2.832640 2.916586 2.187222 1.091900 1.759463 8 H 1.093053 2.176006 3.506880 4.143827 5.173200 9 H 1.093778 2.185978 2.779919 3.339504 4.184562 10 H 1.092909 2.186183 2.894115 2.867589 3.908144 11 H 3.489990 2.155253 1.095477 2.157144 2.465954 12 H 2.836906 2.154612 1.096027 2.147021 2.482342 13 C 2.525148 1.534601 2.553810 3.223889 4.169155 14 H 2.765614 2.179318 3.503970 4.227932 5.216294 15 H 2.802576 2.187807 2.866589 2.979049 3.944998 16 H 3.484852 2.184276 2.780034 3.559152 4.315132 17 H 2.136308 1.096843 2.127566 3.499941 4.290217 6 7 8 9 10 6 H 0.000000 7 H 1.764527 0.000000 8 H 4.363829 3.887531 0.000000 9 H 3.966111 2.899206 1.765396 0.000000 10 H 3.028446 2.379773 1.760962 1.766682 0.000000 11 H 2.548099 3.077445 4.311464 3.786985 3.861464 12 H 3.074593 2.502376 3.783079 2.621277 3.327647 13 C 2.951712 3.694551 2.781835 3.487082 2.781869 14 H 3.956118 4.553233 2.573917 3.779470 3.105354 15 H 2.398872 3.372200 3.164485 3.806787 2.614611 16 H 3.234527 4.276119 3.779023 4.338970 3.799249 17 H 3.884679 3.843602 2.451759 2.512258 3.062130 11 12 13 14 15 11 H 0.000000 12 H 1.749481 0.000000 13 C 2.724684 3.474687 0.000000 14 H 3.715626 4.300486 1.093146 0.000000 15 H 3.137086 3.884775 1.093457 1.760867 0.000000 16 H 2.497620 3.720951 1.093403 1.765873 1.766510 17 H 2.452424 2.371447 2.132868 2.467305 3.061232 16 17 16 H 0.000000 17 H 2.488315 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0602496 3.6937870 2.9940879 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6056836032 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.81D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001687 -0.003814 0.001440 Rot= 0.999999 0.000674 -0.000232 0.000825 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831874088 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086799 0.000078631 -0.001093977 2 6 -0.000352008 0.000493205 0.001828193 3 6 0.000537980 -0.001350949 -0.001443586 4 6 -0.000191750 0.000954707 0.000626338 5 1 0.000008076 0.000006858 0.000000558 6 1 -0.000049310 0.000004783 -0.000017968 7 1 -0.000002411 -0.000034431 -0.000004099 8 1 -0.000005454 0.000003493 -0.000008446 9 1 0.000018970 0.000003087 0.000018065 10 1 0.000009965 -0.000009309 0.000015673 11 1 0.000046366 -0.000060258 0.000077570 12 1 -0.000032373 0.000044583 0.000015979 13 6 -0.000055750 0.000003535 -0.000018182 14 1 -0.000038439 -0.000016511 0.000011131 15 1 0.000047825 -0.000013908 0.000012214 16 1 -0.000020916 -0.000013161 -0.000021217 17 1 -0.000007570 -0.000094353 0.000001756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828193 RMS 0.000453685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972021 RMS 0.000190275 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 77 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-04 DEPred=-2.67D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.0735D+00 4.6837D-01 Trust test= 9.98D-01 RLast= 1.56D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00270 0.00309 0.01539 0.03673 Eigenvalues --- 0.04169 0.04319 0.04466 0.04664 0.04857 Eigenvalues --- 0.04904 0.05033 0.05063 0.05409 0.07907 Eigenvalues --- 0.10613 0.12065 0.12344 0.12381 0.12689 Eigenvalues --- 0.13936 0.14673 0.15014 0.15527 0.16085 Eigenvalues --- 0.18114 0.19354 0.22257 0.27330 0.28896 Eigenvalues --- 0.28984 0.30371 0.32717 0.33316 0.33712 Eigenvalues --- 0.33799 0.34063 0.34183 0.34347 0.34536 Eigenvalues --- 0.34614 0.34882 0.34953 0.353761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.67233701D-06 EMin= 2.07896243D-03 Quartic linear search produced a step of 0.02664. Iteration 1 RMS(Cart)= 0.00254626 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89800 -0.00004 -0.00001 0.00008 0.00007 2.89808 R2 2.06557 0.00001 -0.00000 0.00002 0.00002 2.06559 R3 2.06694 -0.00000 0.00000 -0.00003 -0.00002 2.06692 R4 2.06530 0.00002 -0.00001 0.00004 0.00003 2.06533 R5 2.91606 0.00017 0.00000 0.00060 0.00061 2.91667 R6 2.89998 0.00001 0.00002 -0.00026 -0.00024 2.89974 R7 2.07273 -0.00004 -0.00001 -0.00009 -0.00009 2.07264 R8 2.89516 -0.00005 0.00000 -0.00008 -0.00008 2.89509 R9 2.07015 -0.00005 -0.00001 -0.00008 -0.00009 2.07007 R10 2.07119 -0.00004 0.00001 -0.00019 -0.00018 2.07101 R11 2.06473 0.00001 -0.00000 -0.00001 -0.00001 2.06472 R12 2.06505 0.00001 0.00001 -0.00001 -0.00000 2.06505 R13 2.06339 0.00004 -0.00002 0.00014 0.00013 2.06352 R14 2.06575 0.00004 -0.00000 0.00006 0.00006 2.06580 R15 2.06633 0.00003 0.00001 0.00006 0.00006 2.06640 R16 2.06623 -0.00002 -0.00000 -0.00002 -0.00003 2.06620 A1 1.93317 -0.00000 -0.00002 0.00005 0.00003 1.93320 A2 1.94631 -0.00001 0.00004 -0.00024 -0.00020 1.94611 A3 1.94752 0.00000 -0.00002 0.00011 0.00009 1.94761 A4 1.87907 0.00001 -0.00001 0.00007 0.00006 1.87913 A5 1.87330 0.00001 0.00001 0.00009 0.00010 1.87340 A6 1.88125 -0.00000 0.00000 -0.00007 -0.00006 1.88118 A7 1.96860 -0.00021 -0.00016 -0.00054 -0.00070 1.96790 A8 1.93341 0.00040 0.00073 -0.00050 0.00022 1.93363 A9 1.87540 -0.00032 -0.00053 -0.00030 -0.00082 1.87457 A10 1.95740 0.00008 -0.00016 0.00080 0.00065 1.95805 A11 1.85288 0.00002 0.00005 0.00019 0.00023 1.85311 A12 1.86962 0.00000 0.00001 0.00039 0.00040 1.87002 A13 2.02752 -0.00004 0.00002 -0.00037 -0.00035 2.02717 A14 1.89090 0.00007 0.00004 0.00019 0.00023 1.89113 A15 1.88950 -0.00001 -0.00003 0.00040 0.00037 1.88987 A16 1.90657 -0.00044 -0.00064 -0.00055 -0.00119 1.90538 A17 1.89230 0.00042 0.00063 0.00025 0.00088 1.89319 A18 1.84894 -0.00000 -0.00002 0.00012 0.00011 1.84905 A19 1.92683 0.00002 -0.00001 0.00011 0.00011 1.92693 A20 1.95625 -0.00007 0.00004 -0.00056 -0.00051 1.95573 A21 1.95193 0.00001 -0.00003 0.00029 0.00026 1.95219 A22 1.87169 0.00003 -0.00001 0.00023 0.00022 1.87191 A23 1.87280 0.00000 0.00001 0.00006 0.00007 1.87287 A24 1.88043 0.00002 -0.00000 -0.00012 -0.00012 1.88030 A25 1.93639 0.00002 0.00003 0.00004 0.00007 1.93646 A26 1.94792 -0.00005 -0.00001 -0.00022 -0.00023 1.94769 A27 1.94303 -0.00000 -0.00001 0.00000 -0.00001 1.94303 A28 1.87236 0.00002 -0.00000 0.00013 0.00012 1.87248 A29 1.88017 -0.00001 0.00000 0.00005 0.00006 1.88022 A30 1.88076 0.00002 -0.00001 0.00001 0.00000 1.88077 D1 -3.01634 0.00019 0.00042 0.00252 0.00293 -3.01340 D2 1.05649 -0.00007 0.00017 0.00227 0.00243 1.05892 D3 -0.98033 -0.00010 0.00005 0.00225 0.00231 -0.97802 D4 -0.92396 0.00020 0.00041 0.00248 0.00289 -0.92107 D5 -3.13432 -0.00007 0.00016 0.00223 0.00239 -3.13193 D6 1.11204 -0.00010 0.00005 0.00222 0.00227 1.11431 D7 1.18097 0.00019 0.00043 0.00230 0.00273 1.18370 D8 -1.02939 -0.00008 0.00018 0.00205 0.00223 -1.02716 D9 -3.06621 -0.00011 0.00007 0.00204 0.00211 -3.06410 D10 -0.97739 -0.00097 0.00000 0.00000 0.00000 -0.97739 D11 -3.13015 -0.00042 0.00080 0.00085 0.00165 -3.12850 D12 1.15542 -0.00045 0.00081 0.00039 0.00121 1.15662 D13 1.22012 -0.00054 0.00073 -0.00046 0.00027 1.22039 D14 -0.93265 0.00002 0.00153 0.00038 0.00191 -0.93073 D15 -2.93026 -0.00001 0.00155 -0.00007 0.00148 -2.92879 D16 -3.02672 -0.00048 0.00069 0.00054 0.00123 -3.02549 D17 1.10370 0.00007 0.00149 0.00138 0.00288 1.10658 D18 -0.89392 0.00004 0.00151 0.00093 0.00244 -0.89148 D19 -1.01392 0.00010 0.00045 0.00489 0.00534 -1.00858 D20 1.07320 0.00011 0.00045 0.00493 0.00539 1.07859 D21 -3.10766 0.00010 0.00043 0.00479 0.00522 -3.10244 D22 3.05272 0.00001 0.00020 0.00538 0.00558 3.05830 D23 -1.14334 0.00001 0.00021 0.00542 0.00563 -1.13771 D24 0.95898 -0.00000 0.00019 0.00528 0.00547 0.96445 D25 1.02646 -0.00006 0.00022 0.00448 0.00470 1.03117 D26 3.11358 -0.00006 0.00022 0.00453 0.00475 3.11834 D27 -1.06728 -0.00007 0.00020 0.00439 0.00459 -1.06269 D28 -3.10861 0.00020 0.00079 0.00267 0.00346 -3.10515 D29 -1.02328 0.00021 0.00080 0.00268 0.00347 -1.01981 D30 1.09068 0.00019 0.00081 0.00233 0.00313 1.09381 D31 -0.96402 -0.00008 0.00033 0.00221 0.00254 -0.96148 D32 1.12131 -0.00008 0.00034 0.00221 0.00256 1.12387 D33 -3.04792 -0.00010 0.00035 0.00186 0.00222 -3.04570 D34 1.04325 -0.00009 0.00032 0.00220 0.00252 1.04577 D35 3.12858 -0.00009 0.00033 0.00220 0.00253 3.13112 D36 -1.04064 -0.00011 0.00034 0.00185 0.00219 -1.03845 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008483 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy=-1.003790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184005 -1.562111 0.576957 2 6 0 0.128035 -0.063027 0.662379 3 6 0 1.638836 0.225909 0.789624 4 6 0 2.358993 -0.449127 1.961275 5 1 0 3.410364 -0.152681 1.983948 6 1 0 1.923498 -0.172827 2.924685 7 1 0 2.330078 -1.537915 1.883202 8 1 0 -1.242388 -1.725777 0.358259 9 1 0 0.396996 -2.048262 -0.211979 10 1 0 0.037049 -2.073123 1.517429 11 1 0 1.778035 1.310278 0.858467 12 1 0 2.127340 -0.081756 -0.141919 13 6 0 -0.685022 0.599554 1.782439 14 1 0 -1.757043 0.453033 1.626440 15 1 0 -0.438681 0.179078 2.761336 16 1 0 -0.498905 1.676125 1.825475 17 1 0 -0.191749 0.393010 -0.282461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533597 0.000000 3 C 2.562225 1.543436 0.000000 4 C 3.101920 2.610244 1.532014 0.000000 5 H 4.109210 3.539529 2.169805 1.092601 0.000000 6 H 3.447246 2.890289 2.190550 1.092775 1.759591 7 H 2.833280 2.917995 2.187420 1.091966 1.759557 8 H 1.093065 2.176071 3.506652 4.143602 5.173548 9 H 1.093766 2.185863 2.777990 3.336119 4.182787 10 H 1.092925 2.186292 2.894991 2.868063 3.909603 11 H 3.489910 2.155671 1.095432 2.156201 2.464032 12 H 2.837350 2.155102 1.095932 2.147568 2.484048 13 C 2.525272 1.534474 2.554527 3.224553 4.168771 14 H 2.763452 2.179278 3.504831 4.227027 5.215054 15 H 2.805015 2.187557 2.864598 2.976864 3.940754 16 H 3.484844 2.184147 2.783173 3.564088 4.318800 17 H 2.135687 1.096793 2.127987 3.499976 4.290642 6 7 8 9 10 6 H 0.000000 7 H 1.764500 0.000000 8 H 4.361311 3.888864 0.000000 9 H 3.960571 2.896039 1.765432 0.000000 10 H 3.024927 2.382902 1.761046 1.766644 0.000000 11 H 2.547551 3.076855 4.311705 3.785883 3.861692 12 H 3.074721 2.502522 3.782599 2.620332 3.329909 13 C 2.950538 3.697264 2.783183 3.487032 2.781155 14 H 3.952659 4.553500 2.573007 3.778379 3.100341 15 H 2.393827 3.374198 3.170047 3.807887 2.616493 16 H 3.239587 4.282118 3.778681 4.338769 3.799869 17 H 3.883326 3.844240 2.450230 2.512250 3.061661 11 12 13 14 15 11 H 0.000000 12 H 1.749441 0.000000 13 C 2.724978 3.475158 0.000000 14 H 3.717718 4.301340 1.093175 0.000000 15 H 3.132788 3.883477 1.093492 1.760999 0.000000 16 H 2.500682 3.722627 1.093388 1.765921 1.766526 17 H 2.454210 2.371356 2.133024 2.469342 3.061281 16 17 16 H 0.000000 17 H 2.486790 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0602397 3.6937549 2.9940329 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6040215185 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.82D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000069 0.000357 0.000079 Rot= 1.000000 -0.000011 -0.000038 0.000098 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831875206 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075286 0.000059023 -0.001039090 2 6 -0.000203201 0.000340472 0.001668508 3 6 0.000357978 -0.001195989 -0.001259923 4 6 -0.000201657 0.000829515 0.000597962 5 1 0.000007706 0.000002167 0.000004423 6 1 -0.000006670 0.000007157 -0.000006094 7 1 -0.000004676 -0.000000121 -0.000006387 8 1 0.000002109 0.000000098 0.000005140 9 1 0.000008186 -0.000005654 0.000007990 10 1 0.000011316 -0.000011462 0.000013762 11 1 -0.000003885 -0.000001619 -0.000000034 12 1 -0.000020543 -0.000003802 0.000005491 13 6 -0.000004893 0.000005841 0.000010928 14 1 -0.000013829 -0.000003497 0.000004114 15 1 0.000005990 -0.000006545 -0.000002007 16 1 -0.000009268 -0.000006863 -0.000008519 17 1 0.000000048 -0.000008720 0.000003734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668508 RMS 0.000402552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899726 RMS 0.000173079 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 77 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-06 DEPred=-1.00D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 1.0735D+00 5.9989D-02 Trust test= 1.11D+00 RLast= 2.00D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00208 0.00254 0.00305 0.01595 0.03684 Eigenvalues --- 0.04155 0.04300 0.04470 0.04649 0.04762 Eigenvalues --- 0.04902 0.05012 0.05066 0.05401 0.07937 Eigenvalues --- 0.10444 0.12065 0.12346 0.12378 0.12675 Eigenvalues --- 0.13883 0.14633 0.15007 0.15462 0.16078 Eigenvalues --- 0.18119 0.19086 0.22363 0.27426 0.28704 Eigenvalues --- 0.28912 0.30377 0.32719 0.33305 0.33717 Eigenvalues --- 0.33816 0.34049 0.34178 0.34353 0.34525 Eigenvalues --- 0.34607 0.34883 0.34913 0.353211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.49146183D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13547 -0.13547 Iteration 1 RMS(Cart)= 0.00044400 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89808 -0.00001 0.00001 0.00001 0.00002 2.89809 R2 2.06559 -0.00000 0.00000 -0.00001 -0.00001 2.06558 R3 2.06692 0.00000 -0.00000 0.00000 0.00000 2.06692 R4 2.06533 0.00002 0.00000 0.00005 0.00006 2.06539 R5 2.91667 0.00000 0.00008 -0.00004 0.00005 2.91672 R6 2.89974 0.00001 -0.00003 0.00003 -0.00000 2.89973 R7 2.07264 -0.00001 -0.00001 -0.00001 -0.00002 2.07262 R8 2.89509 -0.00001 -0.00001 -0.00003 -0.00004 2.89505 R9 2.07007 -0.00000 -0.00001 0.00000 -0.00001 2.07006 R10 2.07101 -0.00001 -0.00002 -0.00002 -0.00005 2.07096 R11 2.06472 0.00001 -0.00000 0.00002 0.00001 2.06473 R12 2.06505 -0.00000 -0.00000 0.00000 0.00000 2.06505 R13 2.06352 0.00000 0.00002 -0.00001 0.00001 2.06352 R14 2.06580 0.00001 0.00001 0.00003 0.00004 2.06584 R15 2.06640 0.00000 0.00001 -0.00001 -0.00000 2.06640 R16 2.06620 -0.00001 -0.00000 -0.00002 -0.00002 2.06618 A1 1.93320 -0.00000 0.00000 0.00005 0.00005 1.93325 A2 1.94611 0.00000 -0.00003 0.00004 0.00002 1.94613 A3 1.94761 -0.00000 0.00001 -0.00005 -0.00004 1.94757 A4 1.87913 0.00000 0.00001 0.00006 0.00007 1.87920 A5 1.87340 0.00000 0.00001 -0.00001 0.00000 1.87340 A6 1.88118 -0.00001 -0.00001 -0.00010 -0.00011 1.88108 A7 1.96790 -0.00015 -0.00009 -0.00017 -0.00027 1.96763 A8 1.93363 0.00039 0.00003 -0.00003 -0.00000 1.93363 A9 1.87457 -0.00029 -0.00011 0.00007 -0.00004 1.87453 A10 1.95805 0.00001 0.00009 0.00010 0.00019 1.95823 A11 1.85311 0.00000 0.00003 0.00004 0.00008 1.85319 A12 1.87002 0.00000 0.00005 0.00001 0.00006 1.87008 A13 2.02717 -0.00000 -0.00005 -0.00002 -0.00007 2.02710 A14 1.89113 0.00002 0.00003 0.00004 0.00007 1.89119 A15 1.88987 -0.00002 0.00005 -0.00022 -0.00017 1.88970 A16 1.90538 -0.00036 -0.00016 0.00016 0.00000 1.90538 A17 1.89319 0.00037 0.00012 -0.00001 0.00010 1.89329 A18 1.84905 0.00000 0.00001 0.00006 0.00008 1.84913 A19 1.92693 0.00001 0.00001 0.00011 0.00013 1.92706 A20 1.95573 -0.00002 -0.00007 -0.00006 -0.00013 1.95560 A21 1.95219 -0.00001 0.00003 -0.00009 -0.00006 1.95213 A22 1.87191 0.00000 0.00003 -0.00001 0.00002 1.87193 A23 1.87287 0.00000 0.00001 0.00003 0.00004 1.87291 A24 1.88030 0.00001 -0.00002 0.00003 0.00001 1.88031 A25 1.93646 0.00001 0.00001 -0.00000 0.00001 1.93647 A26 1.94769 -0.00001 -0.00003 -0.00003 -0.00006 1.94763 A27 1.94303 -0.00000 -0.00000 0.00000 -0.00000 1.94303 A28 1.87248 0.00000 0.00002 -0.00001 0.00000 1.87248 A29 1.88022 -0.00000 0.00001 -0.00004 -0.00004 1.88019 A30 1.88077 0.00001 0.00000 0.00009 0.00009 1.88086 D1 -3.01340 0.00016 0.00040 -0.00018 0.00022 -3.01319 D2 1.05892 -0.00006 0.00033 -0.00015 0.00018 1.05910 D3 -0.97802 -0.00010 0.00031 -0.00018 0.00013 -0.97789 D4 -0.92107 0.00017 0.00039 -0.00004 0.00035 -0.92072 D5 -3.13193 -0.00005 0.00032 -0.00001 0.00031 -3.13162 D6 1.11431 -0.00010 0.00031 -0.00004 0.00027 1.11458 D7 1.18370 0.00016 0.00037 -0.00017 0.00020 1.18390 D8 -1.02716 -0.00006 0.00030 -0.00014 0.00016 -1.02700 D9 -3.06410 -0.00010 0.00029 -0.00017 0.00011 -3.06399 D10 -0.97739 -0.00090 0.00000 0.00000 0.00000 -0.97739 D11 -3.12850 -0.00043 0.00022 -0.00023 -0.00000 -3.12851 D12 1.15662 -0.00043 0.00016 -0.00021 -0.00004 1.15658 D13 1.22039 -0.00048 0.00004 -0.00010 -0.00007 1.22032 D14 -0.93073 -0.00001 0.00026 -0.00033 -0.00007 -0.93080 D15 -2.92879 -0.00001 0.00020 -0.00031 -0.00011 -2.92890 D16 -3.02549 -0.00047 0.00017 -0.00002 0.00015 -3.02534 D17 1.10658 0.00000 0.00039 -0.00024 0.00015 1.10673 D18 -0.89148 0.00000 0.00033 -0.00022 0.00011 -0.89137 D19 -1.00858 0.00009 0.00072 0.00021 0.00093 -1.00765 D20 1.07859 0.00009 0.00073 0.00017 0.00090 1.07949 D21 -3.10244 0.00009 0.00071 0.00026 0.00097 -3.10146 D22 3.05830 -0.00004 0.00076 0.00039 0.00115 3.05945 D23 -1.13771 -0.00004 0.00076 0.00035 0.00111 -1.13660 D24 0.96445 -0.00004 0.00074 0.00044 0.00118 0.96563 D25 1.03117 -0.00005 0.00064 0.00028 0.00092 1.03208 D26 3.11834 -0.00005 0.00064 0.00024 0.00088 3.11922 D27 -1.06269 -0.00005 0.00062 0.00033 0.00096 -1.06173 D28 -3.10515 0.00018 0.00047 -0.00046 0.00001 -3.10514 D29 -1.01981 0.00018 0.00047 -0.00044 0.00003 -1.01978 D30 1.09381 0.00017 0.00042 -0.00052 -0.00009 1.09372 D31 -0.96148 -0.00009 0.00034 -0.00030 0.00004 -0.96143 D32 1.12387 -0.00009 0.00035 -0.00028 0.00007 1.12393 D33 -3.04570 -0.00010 0.00030 -0.00035 -0.00005 -3.04576 D34 1.04577 -0.00008 0.00034 -0.00015 0.00019 1.04597 D35 3.13112 -0.00008 0.00034 -0.00012 0.00022 3.13133 D36 -1.03845 -0.00009 0.00030 -0.00020 0.00010 -1.03836 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001812 0.001800 NO RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-3.507132D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183840 -1.561931 0.576951 2 6 0 0.128030 -0.062804 0.662415 3 6 0 1.638903 0.225905 0.789613 4 6 0 2.358908 -0.449341 1.961209 5 1 0 3.410360 -0.153166 1.984030 6 1 0 1.923337 -0.172963 2.924564 7 1 0 2.329675 -1.538117 1.883053 8 1 0 -1.242153 -1.725766 0.358066 9 1 0 0.397446 -2.048070 -0.211784 10 1 0 0.037133 -2.072894 1.517502 11 1 0 1.778338 1.310236 0.858511 12 1 0 2.127152 -0.081870 -0.141997 13 6 0 -0.685108 0.599649 1.782491 14 1 0 -1.757096 0.452203 1.626993 15 1 0 -0.438021 0.179761 2.761450 16 1 0 -0.499865 1.676384 1.824926 17 1 0 -0.191769 0.393168 -0.282438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533606 0.000000 3 C 2.562025 1.543460 0.000000 4 C 3.101547 2.610190 1.531992 0.000000 5 H 4.108864 3.539565 2.169881 1.092608 0.000000 6 H 3.446841 2.890083 2.190437 1.092777 1.759612 7 H 2.832707 2.917832 2.187361 1.091969 1.759592 8 H 1.093060 2.176115 3.506528 4.143305 5.173269 9 H 1.093767 2.185884 2.777584 3.335441 4.182094 10 H 1.092955 2.186297 2.894817 2.867654 3.909177 11 H 3.489808 2.155738 1.095428 2.156181 2.464109 12 H 2.836926 2.154978 1.095906 2.147608 2.484289 13 C 2.525277 1.534473 2.554705 3.224648 4.168958 14 H 2.763052 2.179299 3.505028 4.226816 5.215031 15 H 2.805376 2.187510 2.864242 2.976402 3.940211 16 H 3.484824 2.184138 2.783898 3.565089 4.320003 17 H 2.135655 1.096782 2.128058 3.499961 4.290768 6 7 8 9 10 6 H 0.000000 7 H 1.764511 0.000000 8 H 4.361014 3.888285 0.000000 9 H 3.959930 2.895152 1.765472 0.000000 10 H 3.024455 2.382302 1.761069 1.766598 0.000000 11 H 2.547446 3.076812 4.311742 3.785580 3.861558 12 H 3.074676 2.502498 3.782153 2.619676 3.329608 13 C 2.950466 3.697172 2.783315 3.487043 2.781068 14 H 3.952229 4.552871 2.572721 3.778163 3.099575 15 H 2.393122 3.373845 3.170791 3.808064 2.616798 16 H 3.240555 4.282837 3.778531 4.338769 3.799995 17 H 3.883174 3.844073 2.450191 2.512332 3.061640 11 12 13 14 15 11 H 0.000000 12 H 1.749470 0.000000 13 C 2.725296 3.475188 0.000000 14 H 3.718343 4.301388 1.093196 0.000000 15 H 3.132315 3.883113 1.093490 1.761016 0.000000 16 H 2.501645 3.723098 1.093378 1.765907 1.766574 17 H 2.454404 2.371240 2.133061 2.469749 3.061280 16 17 16 H 0.000000 17 H 2.486473 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0602471 3.6939272 2.9941939 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6059347586 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.82D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000034 0.000161 0.000012 Rot= 1.000000 -0.000015 0.000002 0.000012 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.831875242 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074463 0.000043780 -0.001012279 2 6 -0.000197111 0.000302973 0.001664510 3 6 0.000328909 -0.001169876 -0.001254742 4 6 -0.000206680 0.000823528 0.000603315 5 1 0.000000438 0.000003156 -0.000001191 6 1 0.000001898 0.000002214 -0.000001653 7 1 0.000002470 0.000003421 -0.000000984 8 1 0.000001422 -0.000000885 0.000002194 9 1 0.000002255 -0.000001098 0.000001271 10 1 0.000000804 -0.000002573 0.000000668 11 1 -0.000003184 0.000002119 -0.000003856 12 1 -0.000002126 -0.000001161 -0.000001922 13 6 -0.000004634 -0.000001106 0.000000555 14 1 -0.000000370 -0.000001673 0.000002101 15 1 0.000001250 -0.000000752 0.000000746 16 1 -0.000001272 -0.000002265 -0.000000306 17 1 0.000001470 0.000000198 0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664510 RMS 0.000397779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896498 RMS 0.000172251 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 77 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.56D-08 DEPred=-3.51D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.17D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00208 0.00232 0.00312 0.01555 0.03681 Eigenvalues --- 0.04179 0.04286 0.04485 0.04666 0.04892 Eigenvalues --- 0.04911 0.04999 0.05073 0.05385 0.07836 Eigenvalues --- 0.10637 0.12063 0.12353 0.12379 0.12564 Eigenvalues --- 0.14133 0.14683 0.15021 0.15617 0.16058 Eigenvalues --- 0.18113 0.18968 0.22502 0.27537 0.28589 Eigenvalues --- 0.28965 0.30368 0.32729 0.33268 0.33667 Eigenvalues --- 0.33802 0.34018 0.34186 0.34353 0.34524 Eigenvalues --- 0.34616 0.34896 0.34933 0.354131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.54850886D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97761 0.04606 -0.02367 Iteration 1 RMS(Cart)= 0.00007198 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 -0.00000 0.00000 -0.00001 -0.00000 2.89809 R2 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R3 2.06692 0.00000 -0.00000 0.00000 0.00000 2.06692 R4 2.06539 0.00000 -0.00000 0.00000 0.00000 2.06539 R5 2.91672 0.00000 0.00001 -0.00001 0.00000 2.91672 R6 2.89973 0.00000 -0.00001 0.00001 0.00000 2.89974 R7 2.07262 -0.00000 -0.00000 -0.00000 -0.00000 2.07261 R8 2.89505 0.00000 -0.00000 -0.00000 -0.00000 2.89504 R9 2.07006 0.00000 -0.00000 0.00000 0.00000 2.07006 R10 2.07096 0.00000 -0.00000 0.00001 0.00000 2.07097 R11 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R12 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R13 2.06352 -0.00000 0.00000 -0.00001 -0.00000 2.06352 R14 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R15 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R16 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 A1 1.93325 -0.00000 -0.00000 -0.00001 -0.00001 1.93324 A2 1.94613 -0.00000 -0.00001 0.00001 0.00000 1.94613 A3 1.94757 0.00000 0.00000 0.00001 0.00001 1.94759 A4 1.87920 0.00000 -0.00000 0.00001 0.00001 1.87921 A5 1.87340 -0.00000 0.00000 -0.00001 -0.00001 1.87339 A6 1.88108 -0.00000 0.00000 -0.00001 -0.00001 1.88106 A7 1.96763 -0.00011 -0.00001 0.00003 0.00002 1.96765 A8 1.93363 0.00039 0.00001 -0.00002 -0.00002 1.93361 A9 1.87453 -0.00030 -0.00002 0.00003 0.00001 1.87454 A10 1.95823 -0.00002 0.00001 0.00001 0.00002 1.95826 A11 1.85319 -0.00000 0.00000 -0.00004 -0.00004 1.85315 A12 1.87008 0.00001 0.00001 -0.00000 0.00000 1.87009 A13 2.02710 0.00001 -0.00001 0.00004 0.00003 2.02714 A14 1.89119 0.00001 0.00000 -0.00002 -0.00001 1.89118 A15 1.88970 -0.00001 0.00001 -0.00005 -0.00003 1.88967 A16 1.90538 -0.00036 -0.00003 0.00005 0.00003 1.90541 A17 1.89329 0.00036 0.00002 -0.00003 -0.00002 1.89327 A18 1.84913 0.00000 0.00000 -0.00000 -0.00000 1.84913 A19 1.92706 -0.00000 -0.00000 -0.00000 -0.00001 1.92705 A20 1.95560 -0.00000 -0.00001 0.00001 -0.00000 1.95560 A21 1.95213 0.00000 0.00001 -0.00001 0.00000 1.95213 A22 1.87193 -0.00000 0.00000 -0.00001 -0.00001 1.87193 A23 1.87291 -0.00000 0.00000 0.00000 0.00000 1.87291 A24 1.88031 0.00000 -0.00000 0.00001 0.00001 1.88032 A25 1.93647 0.00000 0.00000 0.00001 0.00001 1.93648 A26 1.94763 -0.00000 -0.00000 -0.00001 -0.00001 1.94762 A27 1.94303 -0.00000 -0.00000 -0.00000 -0.00000 1.94302 A28 1.87248 -0.00000 0.00000 -0.00000 0.00000 1.87248 A29 1.88019 -0.00000 0.00000 0.00000 0.00000 1.88019 A30 1.88086 0.00000 -0.00000 0.00000 0.00000 1.88086 D1 -3.01319 0.00015 0.00006 0.00009 0.00015 -3.01304 D2 1.05910 -0.00005 0.00005 0.00007 0.00012 1.05922 D3 -0.97789 -0.00010 0.00005 0.00007 0.00012 -0.97777 D4 -0.92072 0.00015 0.00006 0.00010 0.00016 -0.92056 D5 -3.13162 -0.00005 0.00005 0.00008 0.00013 -3.13149 D6 1.11458 -0.00010 0.00005 0.00008 0.00013 1.11471 D7 1.18390 0.00015 0.00006 0.00009 0.00015 1.18405 D8 -1.02700 -0.00005 0.00005 0.00008 0.00013 -1.02687 D9 -3.06399 -0.00010 0.00005 0.00008 0.00013 -3.06386 D10 -0.97739 -0.00090 0.00000 0.00000 0.00000 -0.97739 D11 -3.12851 -0.00043 0.00004 -0.00009 -0.00005 -3.12856 D12 1.15658 -0.00043 0.00003 -0.00005 -0.00002 1.15656 D13 1.22032 -0.00047 0.00001 -0.00000 0.00001 1.22032 D14 -0.93080 -0.00001 0.00005 -0.00009 -0.00004 -0.93085 D15 -2.92890 -0.00000 0.00004 -0.00006 -0.00002 -2.92892 D16 -3.02534 -0.00047 0.00003 -0.00003 0.00000 -3.02534 D17 1.10673 -0.00001 0.00006 -0.00011 -0.00005 1.10668 D18 -0.89137 -0.00000 0.00006 -0.00008 -0.00002 -0.89139 D19 -1.00765 0.00010 0.00011 -0.00001 0.00009 -1.00755 D20 1.07949 0.00010 0.00011 -0.00001 0.00010 1.07958 D21 -3.10146 0.00010 0.00010 -0.00002 0.00009 -3.10138 D22 3.05945 -0.00005 0.00011 -0.00004 0.00007 3.05952 D23 -1.13660 -0.00005 0.00011 -0.00004 0.00007 -1.13653 D24 0.96563 -0.00005 0.00010 -0.00004 0.00006 0.96569 D25 1.03208 -0.00004 0.00009 0.00001 0.00010 1.03218 D26 3.11922 -0.00004 0.00009 0.00001 0.00010 3.11932 D27 -1.06173 -0.00005 0.00009 0.00000 0.00009 -1.06164 D28 -3.10514 0.00018 0.00008 -0.00004 0.00004 -3.10510 D29 -1.01978 0.00018 0.00008 -0.00005 0.00003 -1.01975 D30 1.09372 0.00018 0.00008 -0.00004 0.00004 1.09376 D31 -0.96143 -0.00009 0.00006 0.00001 0.00007 -0.96136 D32 1.12393 -0.00009 0.00006 -0.00000 0.00006 1.12399 D33 -3.04576 -0.00009 0.00005 0.00001 0.00007 -3.04569 D34 1.04597 -0.00009 0.00006 0.00002 0.00007 1.04604 D35 3.13133 -0.00009 0.00006 0.00001 0.00006 3.13140 D36 -1.03836 -0.00009 0.00005 0.00002 0.00007 -1.03828 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-6.467634D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5435 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5345 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0928 -DE/DX = 0.0 ! ! R13 R(4,7) 1.092 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.7671 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.505 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5876 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6701 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3379 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7777 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7372 -DE/DX = -0.0001 ! ! A8 A(1,2,13) 110.7888 -DE/DX = 0.0004 ! ! A9 A(1,2,17) 107.4027 -DE/DX = -0.0003 ! ! A10 A(3,2,13) 112.1985 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.1799 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.1478 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1444 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3573 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.2719 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.1702 -DE/DX = -0.0004 ! ! A17 A(4,3,12) 108.4775 -DE/DX = 0.0004 ! ! A18 A(11,3,12) 105.9472 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4122 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0476 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8487 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2539 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3097 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7341 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.9515 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.5907 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3271 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.2854 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7269 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7651 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -172.6429 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) 60.682 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -56.0289 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -52.7534 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) -179.4285 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 63.8606 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 67.8323 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -58.8427 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -175.5537 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -56.0001 -DE/DX = -0.0009 ! ! D11 D(1,2,3,11) -179.2503 -DE/DX = -0.0004 ! ! D12 D(1,2,3,12) 66.2672 -DE/DX = -0.0004 ! ! D13 D(13,2,3,4) 69.9191 -DE/DX = -0.0005 ! ! D14 D(13,2,3,11) -53.331 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -167.8136 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -173.3391 -DE/DX = -0.0005 ! ! D17 D(17,2,3,11) 63.4108 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -51.0718 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -57.734 -DE/DX = 0.0001 ! ! D20 D(1,2,13,15) 61.8502 -DE/DX = 0.0001 ! ! D21 D(1,2,13,16) -177.7008 -DE/DX = 0.0001 ! ! D22 D(3,2,13,14) 175.2934 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -65.1224 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 55.3266 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 59.134 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 178.7181 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -60.8329 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -177.9117 -DE/DX = 0.0002 ! ! D29 D(2,3,4,6) -58.4288 -DE/DX = 0.0002 ! ! D30 D(2,3,4,7) 62.6655 -DE/DX = 0.0002 ! ! D31 D(11,3,4,5) -55.0861 -DE/DX = -0.0001 ! ! D32 D(11,3,4,6) 64.3967 -DE/DX = -0.0001 ! ! D33 D(11,3,4,7) -174.509 -DE/DX = -0.0001 ! ! D34 D(12,3,4,5) 59.9295 -DE/DX = -0.0001 ! ! D35 D(12,3,4,6) 179.4123 -DE/DX = -0.0001 ! ! D36 D(12,3,4,7) -59.4934 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00945343 RMS(Int)= 0.00630885 Iteration 2 RMS(Cart)= 0.00004909 RMS(Int)= 0.00630877 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00630877 Iteration 1 RMS(Cart)= 0.00632461 RMS(Int)= 0.00422393 Iteration 2 RMS(Cart)= 0.00423232 RMS(Int)= 0.00466781 Iteration 3 RMS(Cart)= 0.00283245 RMS(Int)= 0.00537064 Iteration 4 RMS(Cart)= 0.00189575 RMS(Int)= 0.00596197 Iteration 5 RMS(Cart)= 0.00126889 RMS(Int)= 0.00639671 Iteration 6 RMS(Cart)= 0.00084935 RMS(Int)= 0.00670164 Iteration 7 RMS(Cart)= 0.00056855 RMS(Int)= 0.00691114 Iteration 8 RMS(Cart)= 0.00038059 RMS(Int)= 0.00705357 Iteration 9 RMS(Cart)= 0.00025477 RMS(Int)= 0.00714983 Iteration 10 RMS(Cart)= 0.00017055 RMS(Int)= 0.00721467 Iteration 11 RMS(Cart)= 0.00011417 RMS(Int)= 0.00725824 Iteration 12 RMS(Cart)= 0.00007643 RMS(Int)= 0.00728749 Iteration 13 RMS(Cart)= 0.00005116 RMS(Int)= 0.00730710 Iteration 14 RMS(Cart)= 0.00003425 RMS(Int)= 0.00732024 Iteration 15 RMS(Cart)= 0.00002293 RMS(Int)= 0.00732904 Iteration 16 RMS(Cart)= 0.00001535 RMS(Int)= 0.00733494 Iteration 17 RMS(Cart)= 0.00001027 RMS(Int)= 0.00733889 Iteration 18 RMS(Cart)= 0.00000688 RMS(Int)= 0.00734153 Iteration 19 RMS(Cart)= 0.00000460 RMS(Int)= 0.00734330 Iteration 20 RMS(Cart)= 0.00000308 RMS(Int)= 0.00734449 Iteration 21 RMS(Cart)= 0.00000206 RMS(Int)= 0.00734528 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00734581 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00734617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181254 -1.553597 0.604013 2 6 0 0.134704 -0.053670 0.653468 3 6 0 1.641789 0.246450 0.798156 4 6 0 2.364675 -0.467387 1.944915 5 1 0 3.416106 -0.171795 1.975187 6 1 0 1.931282 -0.223474 2.918023 7 1 0 2.335523 -1.553003 1.830478 8 1 0 -1.238894 -1.719799 0.383669 9 1 0 0.402703 -2.061109 -0.169173 10 1 0 0.033212 -2.041436 1.558288 11 1 0 1.770641 1.331681 0.873317 12 1 0 2.143166 -0.053086 -0.129172 13 6 0 -0.697365 0.596740 1.766702 14 1 0 -1.765951 0.437185 1.600068 15 1 0 -0.455271 0.177531 2.747201 16 1 0 -0.525113 1.675463 1.813332 17 1 0 -0.178520 0.403687 -0.292917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533641 0.000000 3 C 2.569309 1.543474 0.000000 4 C 3.075650 2.609936 1.532052 0.000000 5 H 4.090292 3.539561 2.169915 1.092610 0.000000 6 H 3.403921 2.895640 2.190541 1.092823 1.759634 7 H 2.799710 2.911521 2.187461 1.092021 1.759641 8 H 1.093059 2.176131 3.512303 4.122104 5.157351 9 H 1.093797 2.185949 2.792112 3.295248 4.153118 10 H 1.092988 2.186369 2.898231 2.839513 3.887587 11 H 3.493887 2.154953 1.095435 2.176659 2.486385 12 H 2.862171 2.155561 1.095918 2.126628 2.462274 13 C 2.498433 1.534491 2.555861 3.246570 4.189839 14 H 2.732508 2.179330 3.506014 4.242551 5.231184 15 H 2.768600 2.187520 2.863772 3.001945 3.963028 16 H 3.465187 2.184158 2.787136 3.599999 4.355659 17 H 2.153010 1.096781 2.128072 3.497785 4.289150 6 7 8 9 10 6 H 0.000000 7 H 1.764600 0.000000 8 H 4.325732 3.859732 0.000000 9 H 3.904387 2.827113 1.765494 0.000000 10 H 2.959144 2.369238 1.761089 1.766645 0.000000 11 H 2.573933 3.091383 4.313767 3.803822 3.855614 12 H 3.059301 2.475274 3.805163 2.657625 3.354543 13 C 2.984640 3.718047 2.751797 3.467265 2.745387 14 H 3.980328 4.564649 2.531796 3.751632 3.063052 15 H 2.426030 3.409349 3.130529 3.775297 2.564360 16 H 3.295479 4.313528 3.752495 4.330489 3.767241 17 H 3.892907 3.828557 2.468067 2.535419 3.074153 11 12 13 14 15 11 H 0.000000 12 H 1.749668 0.000000 13 C 2.725679 3.476381 0.000000 14 H 3.719647 4.302537 1.093207 0.000000 15 H 3.130205 3.883114 1.093492 1.761028 0.000000 16 H 2.504456 3.725710 1.093383 1.765925 1.766575 17 H 2.453671 2.371851 2.132721 2.470718 3.061054 16 17 16 H 0.000000 17 H 2.484718 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1257725 3.6769129 3.0028276 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.7317527055 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.54D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000635 0.002286 -0.001220 Rot= 1.000000 0.000441 -0.000181 0.000171 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.831366593 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001638769 -0.000369784 -0.004639330 2 6 -0.002063413 -0.000139615 0.005714854 3 6 0.001088633 -0.005160473 -0.003816775 4 6 -0.000744464 0.003372458 0.002699916 5 1 -0.000008769 0.000078981 0.000045745 6 1 0.000171476 -0.000218937 0.000421856 7 1 -0.000164753 0.000400079 -0.000373558 8 1 0.000122216 0.000142208 -0.000098629 9 1 -0.000095608 -0.000602497 -0.000069983 10 1 0.000038064 0.000480306 -0.000148182 11 1 0.000916637 -0.000672218 0.001719804 12 1 -0.001101468 0.001219798 -0.001520040 13 6 0.000581902 0.002915989 0.000150133 14 1 0.000095728 0.000015878 -0.000063221 15 1 0.000173050 -0.000007618 -0.000056438 16 1 -0.000246989 0.000254068 0.000324999 17 1 -0.000401013 -0.001708622 -0.000291151 ------------------------------------------------------------------- Cartesian Forces: Max 0.005714854 RMS 0.001690329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004282744 RMS 0.001015366 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 78 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00208 0.00232 0.00312 0.01553 0.03698 Eigenvalues --- 0.04158 0.04257 0.04486 0.04667 0.04894 Eigenvalues --- 0.04907 0.04998 0.05072 0.05390 0.07839 Eigenvalues --- 0.10650 0.12063 0.12355 0.12379 0.12576 Eigenvalues --- 0.14120 0.14682 0.15022 0.15617 0.16061 Eigenvalues --- 0.18114 0.18977 0.22465 0.27539 0.28585 Eigenvalues --- 0.28970 0.30363 0.32729 0.33268 0.33665 Eigenvalues --- 0.33798 0.34018 0.34185 0.34356 0.34524 Eigenvalues --- 0.34617 0.34901 0.34932 0.354131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.16909720D-04 EMin= 2.08039451D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358826 RMS(Int)= 0.00030960 Iteration 2 RMS(Cart)= 0.00034334 RMS(Int)= 0.00005629 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005629 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89816 0.00015 0.00000 -0.00029 -0.00029 2.89787 R2 2.06558 -0.00012 0.00000 -0.00010 -0.00010 2.06548 R3 2.06698 0.00028 0.00000 0.00018 0.00018 2.06716 R4 2.06545 -0.00034 0.00000 -0.00027 -0.00027 2.06518 R5 2.91674 -0.00012 0.00000 0.00097 0.00097 2.91771 R6 2.89977 0.00128 0.00000 0.00100 0.00100 2.90076 R7 2.07262 -0.00035 0.00000 -0.00041 -0.00041 2.07221 R8 2.89516 0.00005 0.00000 -0.00008 -0.00008 2.89508 R9 2.07007 -0.00044 0.00000 -0.00029 -0.00029 2.06978 R10 2.07098 0.00045 0.00000 0.00032 0.00032 2.07131 R11 2.06473 0.00001 0.00000 0.00004 0.00004 2.06477 R12 2.06514 0.00026 0.00000 0.00036 0.00036 2.06550 R13 2.06362 -0.00035 0.00000 -0.00060 -0.00060 2.06302 R14 2.06586 -0.00009 0.00000 0.00004 0.00004 2.06590 R15 2.06640 -0.00001 0.00000 0.00032 0.00032 2.06672 R16 2.06619 0.00023 0.00000 -0.00023 -0.00023 2.06597 A1 1.93323 -0.00024 0.00000 -0.00094 -0.00094 1.93229 A2 1.94614 0.00094 0.00000 0.00168 0.00168 1.94783 A3 1.94759 -0.00066 0.00000 -0.00058 -0.00058 1.94701 A4 1.87919 -0.00027 0.00000 -0.00039 -0.00039 1.87881 A5 1.87339 0.00032 0.00000 0.00043 0.00043 1.87382 A6 1.88107 -0.00009 0.00000 -0.00022 -0.00022 1.88085 A7 1.97616 -0.00131 0.00000 -0.00606 -0.00615 1.97001 A8 1.90310 0.00428 0.00000 0.02690 0.02695 1.93006 A9 1.89776 -0.00206 0.00000 -0.01981 -0.01985 1.87791 A10 1.95955 -0.00196 0.00000 -0.00543 -0.00546 1.95409 A11 1.85319 0.00125 0.00000 0.00237 0.00226 1.85545 A12 1.86961 -0.00034 0.00000 0.00059 0.00072 1.87033 A13 2.02671 0.00055 0.00000 0.00139 0.00126 2.02797 A14 1.89011 0.00099 0.00000 0.00201 0.00187 1.89199 A15 1.89045 -0.00132 0.00000 -0.00151 -0.00167 1.88879 A16 1.93343 -0.00269 0.00000 -0.02417 -0.02413 1.90930 A17 1.86518 0.00246 0.00000 0.02375 0.02377 1.88895 A18 1.84940 0.00001 0.00000 -0.00094 -0.00078 1.84862 A19 1.92703 -0.00002 0.00000 -0.00029 -0.00029 1.92674 A20 1.95562 0.00077 0.00000 0.00115 0.00115 1.95678 A21 1.95214 -0.00077 0.00000 -0.00097 -0.00097 1.95117 A22 1.87191 -0.00026 0.00000 -0.00040 -0.00040 1.87151 A23 1.87292 0.00026 0.00000 0.00041 0.00041 1.87333 A24 1.88033 0.00002 0.00000 0.00009 0.00009 1.88042 A25 1.93648 -0.00016 0.00000 0.00121 0.00121 1.93769 A26 1.94762 -0.00031 0.00000 -0.00103 -0.00103 1.94659 A27 1.94302 0.00067 0.00000 -0.00037 -0.00037 1.94266 A28 1.87248 0.00017 0.00000 0.00010 0.00010 1.87259 A29 1.88020 -0.00021 0.00000 0.00020 0.00020 1.88039 A30 1.88085 -0.00018 0.00000 -0.00009 -0.00010 1.88075 D1 -3.02502 0.00005 0.00000 0.01530 0.01526 -3.00976 D2 1.06319 0.00026 0.00000 0.00596 0.00589 1.06908 D3 -0.96977 -0.00055 0.00000 0.00143 0.00154 -0.96823 D4 -0.93256 0.00017 0.00000 0.01529 0.01525 -0.91731 D5 -3.12754 0.00038 0.00000 0.00596 0.00589 -3.12165 D6 1.12269 -0.00043 0.00000 0.00142 0.00153 1.12422 D7 1.17207 0.00025 0.00000 0.01577 0.01573 1.18780 D8 -1.02290 0.00046 0.00000 0.00643 0.00636 -1.01654 D9 -3.05586 -0.00036 0.00000 0.00190 0.00201 -3.05385 D10 -0.90758 -0.00392 0.00000 0.00000 0.00000 -0.90758 D11 -3.09497 -0.00153 0.00000 0.02978 0.02980 -3.06517 D12 1.18996 -0.00137 0.00000 0.03062 0.03061 1.22057 D13 1.25687 -0.00076 0.00000 0.02702 0.02698 1.28386 D14 -0.93052 0.00162 0.00000 0.05679 0.05678 -0.87374 D15 -2.92877 0.00179 0.00000 0.05764 0.05759 -2.87118 D16 -2.98865 -0.00145 0.00000 0.02627 0.02631 -2.96235 D17 1.10714 0.00094 0.00000 0.05605 0.05610 1.16325 D18 -0.89111 0.00110 0.00000 0.05690 0.05691 -0.83420 D19 -1.01512 0.00023 0.00000 0.01961 0.01959 -0.99553 D20 1.07202 0.00014 0.00000 0.01987 0.01985 1.09187 D21 -3.10895 0.00016 0.00000 0.01879 0.01877 -3.09017 D22 3.06352 0.00011 0.00000 0.01096 0.01093 3.07446 D23 -1.13252 0.00002 0.00000 0.01123 0.01119 -1.12133 D24 0.96969 0.00004 0.00000 0.01015 0.01012 0.97981 D25 1.03573 -0.00013 0.00000 0.01069 0.01074 1.04647 D26 3.12287 -0.00022 0.00000 0.01095 0.01100 3.13387 D27 -1.05811 -0.00020 0.00000 0.00988 0.00993 -1.04818 D28 -3.11923 0.00026 0.00000 0.02616 0.02617 -3.09306 D29 -1.03390 0.00043 0.00000 0.02622 0.02623 -1.00767 D30 1.07964 0.00044 0.00000 0.02647 0.02647 1.10611 D31 -0.95404 -0.00025 0.00000 0.00949 0.00958 -0.94447 D32 1.13128 -0.00008 0.00000 0.00955 0.00964 1.14092 D33 -3.03836 -0.00007 0.00000 0.00979 0.00988 -3.02848 D34 1.05285 -0.00024 0.00000 0.00931 0.00921 1.06206 D35 3.13818 -0.00008 0.00000 0.00937 0.00927 -3.13574 D36 -1.03147 -0.00006 0.00000 0.00961 0.00952 -1.02195 Item Value Threshold Converged? Maximum Force 0.002574 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.087424 0.001800 NO RMS Displacement 0.023582 0.001200 NO Predicted change in Energy=-2.646074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177053 -1.561896 0.604693 2 6 0 0.128177 -0.060177 0.661808 3 6 0 1.636019 0.240841 0.802145 4 6 0 2.366173 -0.478729 1.940630 5 1 0 3.410745 -0.161160 1.983782 6 1 0 1.921709 -0.263158 2.915647 7 1 0 2.360873 -1.561937 1.804811 8 1 0 -1.231205 -1.733548 0.372407 9 1 0 0.417902 -2.064865 -0.163193 10 1 0 0.030084 -2.050343 1.560110 11 1 0 1.763602 1.322821 0.914746 12 1 0 2.127467 -0.023237 -0.141334 13 6 0 -0.697435 0.616789 1.764696 14 1 0 -1.767047 0.450038 1.612158 15 1 0 -0.444946 0.223794 2.753584 16 1 0 -0.527774 1.696673 1.781740 17 1 0 -0.185860 0.378475 -0.292875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533488 0.000000 3 C 2.564387 1.543986 0.000000 4 C 3.070175 2.611359 1.532010 0.000000 5 H 4.090995 3.540207 2.169683 1.092631 0.000000 6 H 3.381129 2.887516 2.191467 1.093014 1.759547 7 H 2.807375 2.923469 2.186496 1.091702 1.759670 8 H 1.093004 2.175280 3.507686 4.120075 5.159131 9 H 1.093892 2.187085 2.780642 3.276836 4.146167 10 H 1.092844 2.185710 2.898804 2.841140 3.895815 11 H 3.490540 2.156682 1.095280 2.158961 2.461325 12 H 2.869642 2.154893 1.096089 2.144534 2.486351 13 C 2.522513 1.535018 2.552028 3.258344 4.186925 14 H 2.755167 2.180679 3.504389 4.249001 5.226968 15 H 2.806811 2.187382 2.852862 3.009456 3.950587 16 H 3.482343 2.184272 2.785866 3.623886 4.359391 17 H 2.137931 1.096565 2.130083 3.498030 4.290681 6 7 8 9 10 6 H 0.000000 7 H 1.764554 0.000000 8 H 4.309407 3.870951 0.000000 9 H 3.871284 2.810892 1.765275 0.000000 10 H 2.934239 2.393950 1.761206 1.766461 0.000000 11 H 2.558112 3.077464 4.313282 3.801221 3.847053 12 H 3.073277 2.491899 3.803916 2.662956 3.376846 13 C 2.993143 3.755223 2.783427 3.485972 2.772135 14 H 3.976764 4.596181 2.567520 3.774999 3.079658 15 H 2.421661 3.458559 3.181100 3.806581 2.611845 16 H 3.335663 4.354693 3.774580 4.338921 3.794793 17 H 3.892063 3.827707 2.448671 2.520171 3.062571 11 12 13 14 15 11 H 0.000000 12 H 1.749164 0.000000 13 C 2.697703 3.467370 0.000000 14 H 3.703190 4.297204 1.093226 0.000000 15 H 3.076828 3.880578 1.093661 1.761246 0.000000 16 H 2.478275 3.702244 1.093264 1.765971 1.766554 17 H 2.480028 2.352832 2.133566 2.476777 3.061366 16 17 16 H 0.000000 17 H 2.481649 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0833784 3.6911981 2.9885516 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6122918010 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.66D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001637 -0.003363 0.001423 Rot= 0.999999 0.000603 -0.000210 0.000796 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831630618 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171517 0.000003551 -0.001634946 2 6 -0.000467356 0.000590951 0.002837954 3 6 0.000674316 -0.001895320 -0.002299918 4 6 -0.000367789 0.001381016 0.001044817 5 1 -0.000006660 0.000001667 -0.000009660 6 1 -0.000037525 -0.000016415 0.000001099 7 1 -0.000008451 -0.000044405 0.000009352 8 1 -0.000016541 -0.000007969 -0.000007236 9 1 -0.000017659 0.000027865 -0.000003278 10 1 0.000013316 0.000025409 0.000000599 11 1 0.000051593 -0.000049800 0.000074405 12 1 0.000026289 0.000070640 0.000031705 13 6 -0.000001126 -0.000023134 -0.000038217 14 1 -0.000008175 -0.000011733 -0.000001191 15 1 0.000032385 0.000006528 0.000008616 16 1 -0.000008143 0.000015599 0.000003263 17 1 -0.000029993 -0.000074448 -0.000017366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837954 RMS 0.000683544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479502 RMS 0.000286314 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 78 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-04 DEPred=-2.65D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.0735D+00 4.6279D-01 Trust test= 9.98D-01 RLast= 1.54D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00233 0.00312 0.01549 0.03683 Eigenvalues --- 0.04175 0.04278 0.04484 0.04669 0.04889 Eigenvalues --- 0.04913 0.04998 0.05074 0.05386 0.07836 Eigenvalues --- 0.10613 0.12063 0.12359 0.12382 0.12529 Eigenvalues --- 0.14146 0.14684 0.15045 0.15590 0.16054 Eigenvalues --- 0.18036 0.18976 0.22626 0.27552 0.28619 Eigenvalues --- 0.28956 0.30381 0.32733 0.33269 0.33667 Eigenvalues --- 0.33800 0.34018 0.34184 0.34352 0.34526 Eigenvalues --- 0.34616 0.34897 0.34934 0.354201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.08704552D-06 EMin= 2.08065597D-03 Quartic linear search produced a step of 0.02553. Iteration 1 RMS(Cart)= 0.00191593 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89787 -0.00002 -0.00001 0.00008 0.00007 2.89795 R2 2.06548 0.00002 -0.00000 0.00003 0.00003 2.06550 R3 2.06716 -0.00002 0.00000 -0.00007 -0.00006 2.06709 R4 2.06518 -0.00001 -0.00001 -0.00001 -0.00002 2.06515 R5 2.91771 0.00011 0.00002 0.00039 0.00041 2.91812 R6 2.90076 -0.00003 0.00003 -0.00028 -0.00026 2.90051 R7 2.07221 -0.00001 -0.00001 -0.00000 -0.00001 2.07220 R8 2.89508 -0.00004 -0.00000 0.00003 0.00003 2.89511 R9 2.06978 -0.00004 -0.00001 -0.00005 -0.00006 2.06972 R10 2.07131 -0.00003 0.00001 -0.00016 -0.00016 2.07115 R11 2.06477 -0.00001 0.00000 -0.00003 -0.00003 2.06475 R12 2.06550 0.00001 0.00001 -0.00000 0.00001 2.06550 R13 2.06302 0.00004 -0.00002 0.00013 0.00011 2.06313 R14 2.06590 0.00001 0.00000 0.00001 0.00001 2.06591 R15 2.06672 0.00001 0.00001 0.00000 0.00001 2.06673 R16 2.06597 0.00001 -0.00001 0.00005 0.00005 2.06602 A1 1.93229 0.00002 -0.00002 0.00009 0.00006 1.93236 A2 1.94783 -0.00002 0.00004 -0.00034 -0.00029 1.94753 A3 1.94701 -0.00003 -0.00001 -0.00002 -0.00004 1.94697 A4 1.87881 -0.00000 -0.00001 0.00003 0.00002 1.87883 A5 1.87382 0.00001 0.00001 0.00013 0.00014 1.87396 A6 1.88085 0.00003 -0.00001 0.00013 0.00012 1.88097 A7 1.97001 -0.00022 -0.00016 -0.00030 -0.00046 1.96955 A8 1.93006 0.00066 0.00069 -0.00027 0.00042 1.93048 A9 1.87791 -0.00051 -0.00051 -0.00028 -0.00079 1.87712 A10 1.95409 -0.00003 -0.00014 0.00026 0.00012 1.95420 A11 1.85545 0.00004 0.00006 0.00042 0.00047 1.85592 A12 1.87033 0.00001 0.00002 0.00021 0.00023 1.87056 A13 2.02797 -0.00017 0.00003 -0.00082 -0.00079 2.02718 A14 1.89199 0.00011 0.00005 0.00019 0.00024 1.89222 A15 1.88879 0.00007 -0.00004 0.00104 0.00099 1.88978 A16 1.90930 -0.00060 -0.00062 -0.00049 -0.00110 1.90819 A17 1.88895 0.00063 0.00061 0.00017 0.00078 1.88973 A18 1.84862 -0.00004 -0.00002 -0.00001 -0.00002 1.84860 A19 1.92674 -0.00000 -0.00001 0.00012 0.00011 1.92685 A20 1.95678 -0.00003 0.00003 -0.00034 -0.00031 1.95646 A21 1.95117 0.00001 -0.00002 0.00026 0.00024 1.95141 A22 1.87151 0.00002 -0.00001 0.00018 0.00017 1.87168 A23 1.87333 0.00000 0.00001 0.00003 0.00004 1.87337 A24 1.88042 -0.00001 0.00000 -0.00025 -0.00025 1.88016 A25 1.93769 -0.00000 0.00003 -0.00006 -0.00003 1.93766 A26 1.94659 -0.00002 -0.00003 -0.00001 -0.00004 1.94655 A27 1.94266 0.00001 -0.00001 0.00006 0.00005 1.94271 A28 1.87259 0.00002 0.00000 0.00015 0.00015 1.87274 A29 1.88039 -0.00000 0.00001 -0.00002 -0.00001 1.88038 A30 1.88075 -0.00000 -0.00000 -0.00012 -0.00012 1.88063 D1 -3.00976 0.00024 0.00039 -0.00140 -0.00101 -3.01077 D2 1.06908 -0.00008 0.00015 -0.00129 -0.00114 1.06794 D3 -0.96823 -0.00016 0.00004 -0.00123 -0.00119 -0.96942 D4 -0.91731 0.00023 0.00039 -0.00152 -0.00113 -0.91844 D5 -3.12165 -0.00009 0.00015 -0.00141 -0.00126 -3.12291 D6 1.12422 -0.00016 0.00004 -0.00135 -0.00131 1.12291 D7 1.18780 0.00023 0.00040 -0.00161 -0.00121 1.18659 D8 -1.01654 -0.00009 0.00016 -0.00150 -0.00134 -1.01788 D9 -3.05385 -0.00017 0.00005 -0.00144 -0.00139 -3.05524 D10 -0.90758 -0.00148 0.00000 0.00000 0.00000 -0.90757 D11 -3.06517 -0.00065 0.00076 0.00109 0.00185 -3.06332 D12 1.22057 -0.00070 0.00078 0.00047 0.00125 1.22183 D13 1.28386 -0.00079 0.00069 -0.00040 0.00029 1.28415 D14 -0.87374 0.00004 0.00145 0.00069 0.00214 -0.87159 D15 -2.87118 -0.00001 0.00147 0.00007 0.00154 -2.86964 D16 -2.96235 -0.00076 0.00067 0.00024 0.00092 -2.96143 D17 1.16325 0.00007 0.00143 0.00133 0.00277 1.16601 D18 -0.83420 0.00001 0.00145 0.00071 0.00217 -0.83203 D19 -0.99553 0.00016 0.00050 0.00288 0.00338 -0.99215 D20 1.09187 0.00016 0.00051 0.00302 0.00352 1.09540 D21 -3.09017 0.00015 0.00048 0.00290 0.00338 -3.08680 D22 3.07446 -0.00004 0.00028 0.00329 0.00357 3.07803 D23 -1.12133 -0.00004 0.00029 0.00343 0.00372 -1.11761 D24 0.97981 -0.00005 0.00026 0.00331 0.00357 0.98338 D25 1.04647 -0.00009 0.00027 0.00252 0.00280 1.04927 D26 3.13387 -0.00008 0.00028 0.00266 0.00294 3.13681 D27 -1.04818 -0.00009 0.00025 0.00254 0.00280 -1.04538 D28 -3.09306 0.00032 0.00067 0.00209 0.00276 -3.09030 D29 -1.00767 0.00033 0.00067 0.00218 0.00285 -1.00482 D30 1.10611 0.00031 0.00068 0.00180 0.00248 1.10859 D31 -0.94447 -0.00015 0.00024 0.00134 0.00159 -0.94287 D32 1.14092 -0.00013 0.00025 0.00143 0.00168 1.14260 D33 -3.02848 -0.00016 0.00025 0.00105 0.00130 -3.02718 D34 1.06206 -0.00016 0.00024 0.00117 0.00140 1.06347 D35 -3.13574 -0.00015 0.00024 0.00126 0.00149 -3.13424 D36 -1.02195 -0.00017 0.00024 0.00087 0.00111 -1.02084 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006713 0.001800 NO RMS Displacement 0.001916 0.001200 NO Predicted change in Energy=-6.947079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176856 -1.561782 0.604895 2 6 0 0.128115 -0.059964 0.661819 3 6 0 1.636287 0.240694 0.801776 4 6 0 2.365507 -0.479586 1.940430 5 1 0 3.409599 -0.160810 1.985857 6 1 0 1.918874 -0.265872 2.914869 7 1 0 2.361718 -1.562709 1.803402 8 1 0 -1.231258 -1.733715 0.373889 9 1 0 0.417294 -2.064205 -0.163924 10 1 0 0.031771 -2.050296 1.559940 11 1 0 1.764304 1.322399 0.916231 12 1 0 2.128138 -0.022013 -0.141779 13 6 0 -0.697149 0.617470 1.764490 14 1 0 -1.766622 0.447869 1.614104 15 1 0 -0.441946 0.227346 2.753825 16 1 0 -0.530017 1.697812 1.778892 17 1 0 -0.186326 0.377745 -0.293158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533528 0.000000 3 C 2.564210 1.544205 0.000000 4 C 3.068943 2.610911 1.532024 0.000000 5 H 4.090531 3.539970 2.169767 1.092616 0.000000 6 H 3.377491 2.885385 2.191261 1.093017 1.759649 7 H 2.807272 2.924113 2.186725 1.091763 1.759734 8 H 1.093018 2.175372 3.507734 4.118690 5.158491 9 H 1.093858 2.186884 2.780482 3.276409 4.147091 10 H 1.092832 2.185709 2.897916 2.838701 3.893749 11 H 3.490492 2.157027 1.095250 2.158143 2.459879 12 H 2.870785 2.155760 1.096006 2.145067 2.487618 13 C 2.522798 1.534882 2.552196 3.257967 4.185703 14 H 2.754007 2.180543 3.504652 4.247488 5.225127 15 H 2.808764 2.187238 2.851268 3.007185 3.946498 16 H 3.482520 2.184208 2.787619 3.626461 4.360950 17 H 2.137371 1.096559 2.130630 3.497968 4.291227 6 7 8 9 10 6 H 0.000000 7 H 1.764443 0.000000 8 H 4.305168 3.870688 0.000000 9 H 3.868813 2.811166 1.765274 0.000000 10 H 2.929361 2.392837 1.761301 1.766501 0.000000 11 H 2.557547 3.076983 4.313625 3.801350 3.845920 12 H 3.073492 2.492395 3.805441 2.664212 3.377059 13 C 2.991194 3.756510 2.783364 3.485993 2.773110 14 H 3.972945 4.595807 2.565941 3.773776 3.078632 15 H 2.417161 3.459500 3.183217 3.808249 2.614847 16 H 3.338198 4.358180 3.773745 4.338745 3.796295 17 H 3.890699 3.827983 2.448489 2.518765 3.062175 11 12 13 14 15 11 H 0.000000 12 H 1.749058 0.000000 13 C 2.697262 3.467716 0.000000 14 H 3.703953 4.298031 1.093230 0.000000 15 H 3.073017 3.879696 1.093667 1.761352 0.000000 16 H 2.479723 3.703048 1.093289 1.765986 1.766500 17 H 2.481924 2.353607 2.133618 2.477882 3.061383 16 17 16 H 0.000000 17 H 2.480744 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0823195 3.6923801 2.9892565 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6186174347 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.66D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000097 0.000098 -0.000155 Rot= 1.000000 0.000019 0.000004 0.000074 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831631368 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151295 0.000027373 -0.001576895 2 6 -0.000355131 0.000508700 0.002647951 3 6 0.000565250 -0.001788915 -0.002085610 4 6 -0.000340596 0.001271397 0.001004492 5 1 0.000000179 0.000000412 -0.000004497 6 1 -0.000008781 -0.000000869 0.000000497 7 1 0.000000130 -0.000007279 -0.000000581 8 1 -0.000006681 -0.000004341 -0.000003052 9 1 -0.000005761 0.000004093 -0.000003409 10 1 -0.000002953 0.000004947 -0.000001691 11 1 -0.000000539 -0.000003951 0.000006831 12 1 0.000004421 0.000005202 0.000013590 13 6 0.000004215 -0.000002074 -0.000005740 14 1 -0.000003180 -0.000005118 0.000003363 15 1 0.000002735 -0.000002780 0.000005984 16 1 0.000002478 -0.000002003 0.000000618 17 1 -0.000007078 -0.000004793 -0.000001852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647951 RMS 0.000634291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412161 RMS 0.000271283 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 78 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.50D-07 DEPred=-6.95D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.33D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00207 0.00231 0.00312 0.01544 0.03652 Eigenvalues --- 0.04168 0.04282 0.04425 0.04670 0.04837 Eigenvalues --- 0.04906 0.05009 0.05074 0.05384 0.07773 Eigenvalues --- 0.10684 0.12062 0.12365 0.12382 0.12512 Eigenvalues --- 0.14161 0.14669 0.15033 0.15609 0.16074 Eigenvalues --- 0.17958 0.19035 0.22288 0.27521 0.28552 Eigenvalues --- 0.28889 0.30344 0.32725 0.33262 0.33636 Eigenvalues --- 0.33797 0.34016 0.34199 0.34321 0.34520 Eigenvalues --- 0.34616 0.34896 0.34912 0.353731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.78442651D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06686 -0.06686 Iteration 1 RMS(Cart)= 0.00019738 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89795 -0.00000 0.00000 -0.00000 0.00000 2.89795 R2 2.06550 0.00001 0.00000 0.00002 0.00002 2.06553 R3 2.06709 -0.00000 -0.00000 -0.00000 -0.00001 2.06709 R4 2.06515 -0.00001 -0.00000 -0.00002 -0.00002 2.06513 R5 2.91812 0.00002 0.00003 0.00003 0.00006 2.91819 R6 2.90051 -0.00001 -0.00002 -0.00000 -0.00002 2.90049 R7 2.07220 0.00000 -0.00000 0.00000 0.00000 2.07220 R8 2.89511 -0.00001 0.00000 -0.00003 -0.00002 2.89508 R9 2.06972 -0.00000 -0.00000 -0.00000 -0.00001 2.06972 R10 2.07115 -0.00001 -0.00001 -0.00003 -0.00004 2.07111 R11 2.06475 -0.00000 -0.00000 -0.00000 -0.00001 2.06474 R12 2.06550 0.00000 0.00000 0.00001 0.00001 2.06551 R13 2.06313 0.00001 0.00001 0.00002 0.00003 2.06316 R14 2.06591 0.00000 0.00000 0.00001 0.00001 2.06591 R15 2.06673 0.00001 0.00000 0.00001 0.00002 2.06675 R16 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A1 1.93236 0.00000 0.00000 -0.00002 -0.00002 1.93234 A2 1.94753 -0.00000 -0.00002 0.00001 -0.00001 1.94752 A3 1.94697 -0.00000 -0.00000 0.00001 0.00001 1.94698 A4 1.87883 -0.00000 0.00000 -0.00005 -0.00005 1.87878 A5 1.87396 -0.00000 0.00001 -0.00001 0.00000 1.87397 A6 1.88097 0.00001 0.00001 0.00007 0.00007 1.88104 A7 1.96955 -0.00017 -0.00003 0.00006 0.00003 1.96958 A8 1.93048 0.00061 0.00003 -0.00007 -0.00005 1.93043 A9 1.87712 -0.00047 -0.00005 0.00002 -0.00004 1.87709 A10 1.95420 -0.00004 0.00001 -0.00008 -0.00008 1.95413 A11 1.85592 0.00000 0.00003 0.00006 0.00009 1.85601 A12 1.87056 0.00002 0.00002 0.00003 0.00004 1.87060 A13 2.02718 -0.00001 -0.00005 -0.00003 -0.00008 2.02710 A14 1.89222 0.00002 0.00002 -0.00005 -0.00003 1.89219 A15 1.88978 -0.00000 0.00007 0.00011 0.00017 1.88995 A16 1.90819 -0.00057 -0.00007 -0.00001 -0.00009 1.90811 A17 1.88973 0.00057 0.00005 -0.00004 0.00001 1.88974 A18 1.84860 -0.00000 -0.00000 0.00003 0.00002 1.84862 A19 1.92685 0.00000 0.00001 0.00001 0.00002 1.92686 A20 1.95646 -0.00001 -0.00002 -0.00002 -0.00004 1.95642 A21 1.95141 0.00000 0.00002 -0.00001 0.00001 1.95142 A22 1.87168 0.00001 0.00001 0.00005 0.00006 1.87174 A23 1.87337 -0.00000 0.00000 -0.00000 0.00000 1.87337 A24 1.88016 0.00000 -0.00002 -0.00002 -0.00004 1.88012 A25 1.93766 0.00000 -0.00000 0.00002 0.00002 1.93768 A26 1.94655 -0.00000 -0.00000 -0.00002 -0.00002 1.94653 A27 1.94271 -0.00000 0.00000 -0.00000 0.00000 1.94271 A28 1.87274 -0.00000 0.00001 -0.00003 -0.00002 1.87272 A29 1.88038 0.00000 -0.00000 0.00004 0.00004 1.88042 A30 1.88063 0.00000 -0.00001 -0.00001 -0.00002 1.88061 D1 -3.01077 0.00024 -0.00007 -0.00004 -0.00011 -3.01088 D2 1.06794 -0.00008 -0.00008 0.00008 0.00000 1.06795 D3 -0.96942 -0.00016 -0.00008 0.00008 0.00000 -0.96942 D4 -0.91844 0.00023 -0.00008 -0.00012 -0.00020 -0.91863 D5 -3.12291 -0.00008 -0.00008 0.00000 -0.00008 -3.12299 D6 1.12291 -0.00016 -0.00009 0.00000 -0.00009 1.12282 D7 1.18659 0.00024 -0.00008 -0.00003 -0.00011 1.18649 D8 -1.01788 -0.00008 -0.00009 0.00010 0.00001 -1.01787 D9 -3.05524 -0.00016 -0.00009 0.00010 0.00000 -3.05524 D10 -0.90757 -0.00141 0.00000 0.00000 0.00000 -0.90757 D11 -3.06332 -0.00067 0.00012 0.00007 0.00020 -3.06312 D12 1.22183 -0.00068 0.00008 0.00001 0.00010 1.22192 D13 1.28415 -0.00075 0.00002 -0.00012 -0.00010 1.28405 D14 -0.87159 -0.00000 0.00014 -0.00004 0.00010 -0.87150 D15 -2.86964 -0.00001 0.00010 -0.00010 -0.00000 -2.86964 D16 -2.96143 -0.00074 0.00006 -0.00009 -0.00003 -2.96146 D17 1.16601 -0.00000 0.00019 -0.00002 0.00017 1.16618 D18 -0.83203 -0.00001 0.00014 -0.00008 0.00006 -0.83197 D19 -0.99215 0.00016 0.00023 -0.00007 0.00016 -0.99199 D20 1.09540 0.00015 0.00024 -0.00010 0.00014 1.09554 D21 -3.08680 0.00015 0.00023 -0.00013 0.00010 -3.08670 D22 3.07803 -0.00008 0.00024 -0.00002 0.00022 3.07825 D23 -1.11761 -0.00008 0.00025 -0.00006 0.00019 -1.11742 D24 0.98338 -0.00008 0.00024 -0.00008 0.00016 0.98354 D25 1.04927 -0.00007 0.00019 -0.00007 0.00012 1.04938 D26 3.13681 -0.00007 0.00020 -0.00010 0.00010 3.13691 D27 -1.04538 -0.00007 0.00019 -0.00013 0.00006 -1.04532 D28 -3.09030 0.00029 0.00018 0.00021 0.00039 -3.08990 D29 -1.00482 0.00029 0.00019 0.00026 0.00045 -1.00437 D30 1.10859 0.00029 0.00017 0.00021 0.00038 1.10896 D31 -0.94287 -0.00015 0.00011 0.00012 0.00022 -0.94265 D32 1.14260 -0.00014 0.00011 0.00017 0.00028 1.14288 D33 -3.02718 -0.00015 0.00009 0.00012 0.00021 -3.02697 D34 1.06347 -0.00014 0.00009 0.00012 0.00021 1.06368 D35 -3.13424 -0.00014 0.00010 0.00017 0.00027 -3.13397 D36 -1.02084 -0.00014 0.00007 0.00012 0.00020 -1.02064 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000846 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-8.828822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5442 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5349 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,12) 1.096 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.093 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0918 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0937 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.716 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5853 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5534 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.649 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3702 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7714 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8468 -DE/DX = -0.0002 ! ! A8 A(1,2,13) 110.6081 -DE/DX = 0.0006 ! ! A9 A(1,2,17) 107.5513 -DE/DX = -0.0005 ! ! A10 A(3,2,13) 111.9676 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.3363 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.1753 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1487 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.4164 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.2762 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.3314 -DE/DX = -0.0006 ! ! A17 A(4,3,12) 108.2736 -DE/DX = 0.0006 ! ! A18 A(11,3,12) 105.9169 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4004 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0971 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8077 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2394 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3364 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7255 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.0199 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.529 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3092 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7378 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7521 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -172.5044 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) 61.1886 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -55.5436 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -52.6227 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) -178.9297 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 64.3381 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 67.9869 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -58.3201 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -175.0524 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -52.0002 -DE/DX = -0.0014 ! ! D11 D(1,2,3,11) -175.515 -DE/DX = -0.0007 ! ! D12 D(1,2,3,12) 70.0054 -DE/DX = -0.0007 ! ! D13 D(13,2,3,4) 73.5762 -DE/DX = -0.0007 ! ! D14 D(13,2,3,11) -49.9387 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -164.4183 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -169.6775 -DE/DX = -0.0007 ! ! D17 D(17,2,3,11) 66.8077 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -47.6719 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.8459 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 62.7617 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -176.8605 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) 176.3581 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -64.0343 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 56.3435 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 60.1186 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) 179.7261 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -59.896 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -177.0609 -DE/DX = 0.0003 ! ! D29 D(2,3,4,6) -57.5719 -DE/DX = 0.0003 ! ! D30 D(2,3,4,7) 63.5173 -DE/DX = 0.0003 ! ! D31 D(11,3,4,5) -54.0227 -DE/DX = -0.0001 ! ! D32 D(11,3,4,6) 65.4663 -DE/DX = -0.0001 ! ! D33 D(11,3,4,7) -173.4445 -DE/DX = -0.0001 ! ! D34 D(12,3,4,5) 60.9321 -DE/DX = -0.0001 ! ! D35 D(12,3,4,6) -179.5789 -DE/DX = -0.0001 ! ! D36 D(12,3,4,7) -58.4897 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00945581 RMS(Int)= 0.00630794 Iteration 2 RMS(Cart)= 0.00004917 RMS(Int)= 0.00630786 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00630786 Iteration 1 RMS(Cart)= 0.00632350 RMS(Int)= 0.00422197 Iteration 2 RMS(Cart)= 0.00422997 RMS(Int)= 0.00466579 Iteration 3 RMS(Cart)= 0.00282989 RMS(Int)= 0.00536823 Iteration 4 RMS(Cart)= 0.00189341 RMS(Int)= 0.00595902 Iteration 5 RMS(Cart)= 0.00126693 RMS(Int)= 0.00639321 Iteration 6 RMS(Cart)= 0.00084778 RMS(Int)= 0.00669766 Iteration 7 RMS(Cart)= 0.00056732 RMS(Int)= 0.00690676 Iteration 8 RMS(Cart)= 0.00037966 RMS(Int)= 0.00704888 Iteration 9 RMS(Cart)= 0.00025407 RMS(Int)= 0.00714490 Iteration 10 RMS(Cart)= 0.00017003 RMS(Int)= 0.00720955 Iteration 11 RMS(Cart)= 0.00011379 RMS(Int)= 0.00725299 Iteration 12 RMS(Cart)= 0.00007615 RMS(Int)= 0.00728214 Iteration 13 RMS(Cart)= 0.00005096 RMS(Int)= 0.00730168 Iteration 14 RMS(Cart)= 0.00003411 RMS(Int)= 0.00731477 Iteration 15 RMS(Cart)= 0.00002283 RMS(Int)= 0.00732354 Iteration 16 RMS(Cart)= 0.00001528 RMS(Int)= 0.00732941 Iteration 17 RMS(Cart)= 0.00001022 RMS(Int)= 0.00733334 Iteration 18 RMS(Cart)= 0.00000684 RMS(Int)= 0.00733597 Iteration 19 RMS(Cart)= 0.00000458 RMS(Int)= 0.00733773 Iteration 20 RMS(Cart)= 0.00000306 RMS(Int)= 0.00733891 Iteration 21 RMS(Cart)= 0.00000205 RMS(Int)= 0.00733970 Iteration 22 RMS(Cart)= 0.00000137 RMS(Int)= 0.00734022 Iteration 23 RMS(Cart)= 0.00000092 RMS(Int)= 0.00734058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175031 -1.553136 0.631884 2 6 0 0.135085 -0.051403 0.653132 3 6 0 1.639246 0.260367 0.811272 4 6 0 2.371674 -0.496937 1.923604 5 1 0 3.415593 -0.178887 1.977326 6 1 0 1.927013 -0.316342 2.905674 7 1 0 2.368490 -1.574945 1.750452 8 1 0 -1.228711 -1.727059 0.399017 9 1 0 0.421683 -2.076664 -0.120732 10 1 0 0.026250 -2.018405 1.600046 11 1 0 1.756252 1.342622 0.932164 12 1 0 2.144506 0.006054 -0.127474 13 6 0 -0.709183 0.614022 1.748716 14 1 0 -1.775059 0.432563 1.586959 15 1 0 -0.459713 0.224535 2.739774 16 1 0 -0.554541 1.696166 1.767243 17 1 0 -0.172121 0.387830 -0.303502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533566 0.000000 3 C 2.571493 1.544251 0.000000 4 C 3.044635 2.610542 1.532071 0.000000 5 H 4.073249 3.539983 2.169801 1.092616 0.000000 6 H 3.334422 2.890527 2.191330 1.093069 1.759715 7 H 2.778699 2.917772 2.186830 1.091830 1.759794 8 H 1.093031 2.175393 3.513544 4.098821 5.143681 9 H 1.093884 2.186936 2.795140 3.236868 4.119090 10 H 1.092852 2.185770 2.901160 2.814351 3.874767 11 H 3.493627 2.156234 1.095253 2.178456 2.482089 12 H 2.896196 2.156484 1.095995 2.124035 2.465775 13 C 2.495837 1.534888 2.553232 3.279709 4.206512 14 H 2.723097 2.180574 3.505541 4.262944 5.241100 15 H 2.772067 2.187235 2.850620 3.033711 3.970148 16 H 3.462807 2.184221 2.790717 3.660175 4.395671 17 H 2.154601 1.096563 2.130732 3.494811 4.288943 6 7 8 9 10 6 H 0.000000 7 H 1.764517 0.000000 8 H 4.269899 3.845695 0.000000 9 H 3.811022 2.746472 1.765266 0.000000 10 H 2.866110 2.388592 1.761328 1.766589 0.000000 11 H 2.583808 3.091379 4.314764 3.818531 3.838681 12 H 3.057978 2.465021 3.828768 2.702939 3.401436 13 C 3.025501 3.776725 2.751773 3.466048 2.737268 14 H 4.000651 4.607148 2.524613 3.746746 3.041731 15 H 2.452861 3.495085 3.143122 3.775562 2.562405 16 H 3.391803 4.386862 3.747668 4.330325 3.763418 17 H 3.898850 3.811288 2.466307 2.541602 3.074543 11 12 13 14 15 11 H 0.000000 12 H 1.749282 0.000000 13 C 2.697403 3.468898 0.000000 14 H 3.705012 4.299323 1.093245 0.000000 15 H 3.070516 3.879536 1.093677 1.761361 0.000000 16 H 2.482360 3.705575 1.093295 1.766029 1.766495 17 H 2.481354 2.354464 2.133354 2.478962 3.061193 16 17 16 H 0.000000 17 H 2.479107 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1533298 3.6756922 2.9952924 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.7448516844 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.35D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000565 0.001940 -0.001040 Rot= 1.000000 0.000466 -0.000207 0.000166 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.831016009 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001732098 -0.000490201 -0.005204109 2 6 -0.002289227 0.000127263 0.006660058 3 6 0.001393196 -0.005616340 -0.004767923 4 6 -0.000884480 0.003681519 0.003246837 5 1 -0.000002315 0.000070918 0.000045381 6 1 0.000186223 -0.000226489 0.000402446 7 1 -0.000189653 0.000397052 -0.000351321 8 1 0.000118714 0.000136922 -0.000097058 9 1 -0.000121327 -0.000601008 -0.000050561 10 1 0.000063950 0.000467938 -0.000147110 11 1 0.000935948 -0.000730805 0.001692428 12 1 -0.001109171 0.001299173 -0.001459090 13 6 0.000546517 0.002924712 0.000084685 14 1 0.000098365 0.000021895 -0.000067349 15 1 0.000176868 -0.000013614 -0.000056236 16 1 -0.000244720 0.000263958 0.000324272 17 1 -0.000410984 -0.001712893 -0.000255350 ------------------------------------------------------------------- Cartesian Forces: Max 0.006660058 RMS 0.001898929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004493987 RMS 0.001089690 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 79 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00207 0.00231 0.00312 0.01542 0.03668 Eigenvalues --- 0.04146 0.04253 0.04426 0.04671 0.04834 Eigenvalues --- 0.04908 0.05008 0.05073 0.05389 0.07775 Eigenvalues --- 0.10696 0.12062 0.12369 0.12380 0.12524 Eigenvalues --- 0.14147 0.14668 0.15034 0.15608 0.16077 Eigenvalues --- 0.17958 0.19041 0.22251 0.27522 0.28546 Eigenvalues --- 0.28893 0.30338 0.32725 0.33262 0.33634 Eigenvalues --- 0.33792 0.34016 0.34198 0.34324 0.34520 Eigenvalues --- 0.34617 0.34900 0.34912 0.353731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.08801675D-04 EMin= 2.07046680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02243956 RMS(Int)= 0.00029171 Iteration 2 RMS(Cart)= 0.00031909 RMS(Int)= 0.00005616 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005616 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000215 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89802 0.00019 0.00000 -0.00018 -0.00018 2.89784 R2 2.06553 -0.00012 0.00000 0.00016 0.00016 2.06569 R3 2.06714 0.00026 0.00000 0.00004 0.00004 2.06718 R4 2.06519 -0.00032 0.00000 -0.00047 -0.00047 2.06472 R5 2.91821 -0.00003 0.00000 0.00194 0.00194 2.92015 R6 2.90052 0.00127 0.00000 0.00087 0.00087 2.90138 R7 2.07220 -0.00035 0.00000 -0.00039 -0.00039 2.07181 R8 2.89520 0.00007 0.00000 -0.00026 -0.00026 2.89493 R9 2.06973 -0.00044 0.00000 -0.00038 -0.00038 2.06935 R10 2.07113 0.00044 0.00000 -0.00007 -0.00007 2.07106 R11 2.06475 0.00002 0.00000 -0.00001 -0.00001 2.06474 R12 2.06560 0.00025 0.00000 0.00046 0.00046 2.06606 R13 2.06326 -0.00033 0.00000 -0.00029 -0.00029 2.06297 R14 2.06593 -0.00009 0.00000 0.00008 0.00008 2.06602 R15 2.06675 -0.00001 0.00000 0.00049 0.00049 2.06724 R16 2.06603 0.00023 0.00000 -0.00020 -0.00020 2.06583 A1 1.93233 -0.00024 0.00000 -0.00110 -0.00110 1.93122 A2 1.94753 0.00095 0.00000 0.00171 0.00171 1.94924 A3 1.94699 -0.00067 0.00000 -0.00062 -0.00062 1.94637 A4 1.87877 -0.00028 0.00000 -0.00107 -0.00107 1.87770 A5 1.87396 0.00032 0.00000 0.00053 0.00053 1.87449 A6 1.88104 -0.00010 0.00000 0.00054 0.00054 1.88158 A7 1.97805 -0.00134 0.00000 -0.00549 -0.00556 1.97249 A8 1.89990 0.00449 0.00000 0.02598 0.02602 1.92592 A9 1.90022 -0.00223 0.00000 -0.01982 -0.01985 1.88038 A10 1.95536 -0.00199 0.00000 -0.00676 -0.00679 1.94857 A11 1.85600 0.00127 0.00000 0.00399 0.00389 1.85988 A12 1.87020 -0.00034 0.00000 0.00091 0.00103 1.87123 A13 2.02663 0.00059 0.00000 0.00065 0.00051 2.02714 A14 1.89110 0.00100 0.00000 0.00203 0.00187 1.89297 A15 1.89070 -0.00134 0.00000 0.00043 0.00027 1.89097 A16 1.93609 -0.00292 0.00000 -0.02496 -0.02492 1.91117 A17 1.86166 0.00265 0.00000 0.02351 0.02352 1.88518 A18 1.84895 -0.00000 0.00000 -0.00092 -0.00076 1.84819 A19 1.92684 -0.00002 0.00000 -0.00019 -0.00019 1.92665 A20 1.95645 0.00077 0.00000 0.00075 0.00075 1.95720 A21 1.95143 -0.00078 0.00000 -0.00082 -0.00082 1.95061 A22 1.87172 -0.00026 0.00000 0.00023 0.00023 1.87195 A23 1.87338 0.00027 0.00000 0.00043 0.00043 1.87381 A24 1.88013 0.00002 0.00000 -0.00037 -0.00037 1.87976 A25 1.93768 -0.00015 0.00000 0.00143 0.00143 1.93911 A26 1.94653 -0.00032 0.00000 -0.00141 -0.00141 1.94512 A27 1.94272 0.00067 0.00000 -0.00025 -0.00025 1.94246 A28 1.87272 0.00017 0.00000 0.00002 0.00002 1.87274 A29 1.88042 -0.00021 0.00000 0.00056 0.00056 1.88098 A30 1.88060 -0.00018 0.00000 -0.00032 -0.00032 1.88028 D1 -3.02292 0.00013 0.00000 0.00917 0.00914 -3.01378 D2 1.07190 0.00023 0.00000 0.00195 0.00188 1.07378 D3 -0.96136 -0.00061 0.00000 -0.00254 -0.00243 -0.96379 D4 -0.93069 0.00024 0.00000 0.00821 0.00817 -0.92251 D5 -3.11905 0.00035 0.00000 0.00099 0.00092 -3.11813 D6 1.13087 -0.00049 0.00000 -0.00350 -0.00339 1.12748 D7 1.17446 0.00031 0.00000 0.00965 0.00961 1.18407 D8 -1.01391 0.00042 0.00000 0.00243 0.00236 -1.01155 D9 -3.04717 -0.00042 0.00000 -0.00206 -0.00195 -3.04912 D10 -0.83776 -0.00442 0.00000 0.00000 0.00000 -0.83776 D11 -3.02950 -0.00178 0.00000 0.03143 0.03145 -2.99804 D12 1.25533 -0.00160 0.00000 0.03125 0.03124 1.28657 D13 1.32055 -0.00102 0.00000 0.02513 0.02511 1.34565 D14 -0.87119 0.00163 0.00000 0.05657 0.05656 -0.81463 D15 -2.86954 0.00181 0.00000 0.05638 0.05634 -2.81320 D16 -2.92481 -0.00173 0.00000 0.02502 0.02505 -2.89975 D17 1.16664 0.00092 0.00000 0.05645 0.05651 1.22315 D18 -0.83171 0.00110 0.00000 0.05627 0.05629 -0.77542 D19 -0.99947 0.00029 0.00000 0.01789 0.01786 -0.98161 D20 1.08806 0.00020 0.00000 0.01793 0.01790 1.10596 D21 -3.09418 0.00022 0.00000 0.01638 0.01635 -3.07783 D22 3.08218 0.00008 0.00000 0.01036 0.01034 3.09252 D23 -1.11348 -0.00001 0.00000 0.01040 0.01038 -1.10310 D24 0.98746 0.00000 0.00000 0.00886 0.00884 0.99630 D25 1.05292 -0.00016 0.00000 0.00867 0.00872 1.06163 D26 3.14044 -0.00026 0.00000 0.00871 0.00876 -3.13399 D27 -1.04180 -0.00024 0.00000 0.00717 0.00722 -1.03459 D28 -3.10402 0.00035 0.00000 0.02413 0.02413 -3.07989 D29 -1.01851 0.00052 0.00000 0.02479 0.02478 -0.99373 D30 1.09485 0.00053 0.00000 0.02426 0.02425 1.11910 D31 -0.93529 -0.00031 0.00000 0.00612 0.00622 -0.92907 D32 1.15022 -0.00014 0.00000 0.00678 0.00688 1.15709 D33 -3.01961 -0.00012 0.00000 0.00625 0.00635 -3.01326 D34 1.07044 -0.00030 0.00000 0.00554 0.00545 1.07589 D35 -3.12724 -0.00014 0.00000 0.00620 0.00610 -3.12113 D36 -1.01388 -0.00012 0.00000 0.00567 0.00557 -1.00830 Item Value Threshold Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.082646 0.001800 NO RMS Displacement 0.022441 0.001200 NO Predicted change in Energy=-2.598918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170942 -1.561780 0.632307 2 6 0 0.128715 -0.058125 0.660019 3 6 0 1.633966 0.255202 0.814677 4 6 0 2.372054 -0.506795 1.919850 5 1 0 3.409135 -0.169592 1.987379 6 1 0 1.916336 -0.352625 2.901626 7 1 0 2.390731 -1.581245 1.727585 8 1 0 -1.222404 -1.740988 0.393116 9 1 0 0.431896 -2.080253 -0.118962 10 1 0 0.028020 -2.027987 1.600216 11 1 0 1.749331 1.332490 0.973667 12 1 0 2.131233 0.037380 -0.137376 13 6 0 -0.708108 0.633068 1.745960 14 1 0 -1.775238 0.446064 1.599185 15 1 0 -0.448167 0.268270 2.743985 16 1 0 -0.554633 1.715392 1.736649 17 1 0 -0.180492 0.361906 -0.304326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533473 0.000000 3 C 2.567563 1.545275 0.000000 4 C 3.039340 2.611714 1.531933 0.000000 5 H 4.073249 3.540546 2.169540 1.092613 0.000000 6 H 3.311887 2.882207 2.191926 1.093312 1.760056 7 H 2.786069 2.928533 2.186008 1.091676 1.759944 8 H 1.093115 2.174578 3.510177 4.095641 5.144134 9 H 1.093907 2.188089 2.787653 3.224397 4.117190 10 H 1.092604 2.185055 2.899843 2.812594 3.877559 11 H 3.490096 2.158375 1.095050 2.160096 2.457399 12 H 2.906843 2.157554 1.095959 2.141565 2.488063 13 C 2.519152 1.535346 2.548604 3.288909 4.201694 14 H 2.745916 2.182035 3.503506 4.267411 5.235213 15 H 2.808045 2.186833 2.838605 3.038679 3.955117 16 H 3.479460 2.184366 2.787858 3.679289 4.396303 17 H 2.139612 1.096356 2.134435 3.495295 4.291832 6 7 8 9 10 6 H 0.000000 7 H 1.764350 0.000000 8 H 4.251101 3.855005 0.000000 9 H 3.783148 2.737842 1.764662 0.000000 10 H 2.840113 2.407946 1.761539 1.766754 0.000000 11 H 2.566033 3.077277 4.314455 3.817890 3.827307 12 H 3.071452 2.483015 3.832871 2.715226 3.421764 13 C 3.032303 3.808716 2.780437 3.484200 2.764840 14 H 3.995244 4.634842 2.558012 3.769051 3.061482 15 H 2.449742 3.537388 3.187969 3.806118 2.609167 16 H 3.426302 4.420753 3.767965 4.338600 3.790907 17 H 3.896841 3.809945 2.448300 2.524583 3.063061 11 12 13 14 15 11 H 0.000000 12 H 1.748592 0.000000 13 C 2.669201 3.458852 0.000000 14 H 3.687765 4.294553 1.093288 0.000000 15 H 3.015889 3.874126 1.093938 1.761617 0.000000 16 H 2.457032 3.679887 1.093191 1.766343 1.766415 17 H 2.509883 2.340354 2.134381 2.484684 3.061473 16 17 16 H 0.000000 17 H 2.477395 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1117841 3.6905995 2.9825045 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6357997358 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.45D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001330 -0.003640 0.000678 Rot= 1.000000 0.000645 -0.000154 0.000728 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.831278296 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152129 0.000013052 -0.002388090 2 6 -0.000585850 0.000772650 0.003898955 3 6 0.000823734 -0.002455076 -0.003040548 4 6 -0.000525718 0.001601775 0.001543744 5 1 -0.000003476 0.000012124 0.000019162 6 1 0.000045578 0.000011430 -0.000021347 7 1 0.000002568 0.000034475 0.000002353 8 1 0.000042379 0.000025083 0.000035636 9 1 0.000040737 -0.000011493 0.000038171 10 1 0.000039877 -0.000034826 0.000022260 11 1 0.000043629 -0.000031729 0.000035467 12 1 -0.000046329 0.000057063 -0.000110766 13 6 -0.000069629 0.000022119 0.000014951 14 1 0.000007585 0.000017850 -0.000013194 15 1 0.000024514 0.000017603 -0.000041314 16 1 -0.000042583 0.000018081 -0.000003674 17 1 0.000050855 -0.000070182 0.000008234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003898955 RMS 0.000919285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016278 RMS 0.000388629 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 79 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-04 DEPred=-2.60D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.0735D+00 4.4504D-01 Trust test= 1.01D+00 RLast= 1.48D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00231 0.00312 0.01530 0.03659 Eigenvalues --- 0.04164 0.04266 0.04424 0.04674 0.04834 Eigenvalues --- 0.04900 0.05010 0.05075 0.05386 0.07776 Eigenvalues --- 0.10591 0.12061 0.12371 0.12386 0.12555 Eigenvalues --- 0.14162 0.14669 0.15046 0.15583 0.16042 Eigenvalues --- 0.18003 0.19048 0.22304 0.27497 0.28561 Eigenvalues --- 0.28900 0.30323 0.32709 0.33263 0.33637 Eigenvalues --- 0.33801 0.34022 0.34192 0.34323 0.34520 Eigenvalues --- 0.34616 0.34894 0.34912 0.353721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12064780D-06 EMin= 2.07338544D-03 Quartic linear search produced a step of 0.03614. Iteration 1 RMS(Cart)= 0.00189596 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89784 -0.00001 -0.00001 0.00007 0.00006 2.89791 R2 2.06569 -0.00005 0.00001 -0.00017 -0.00017 2.06552 R3 2.06718 0.00000 0.00000 -0.00002 -0.00002 2.06716 R4 2.06472 0.00004 -0.00002 0.00020 0.00018 2.06490 R5 2.92015 0.00002 0.00007 0.00004 0.00011 2.92025 R6 2.90138 0.00005 0.00003 -0.00016 -0.00013 2.90125 R7 2.07181 -0.00005 -0.00001 -0.00008 -0.00009 2.07172 R8 2.89493 0.00006 -0.00001 0.00014 0.00013 2.89506 R9 2.06935 -0.00002 -0.00001 -0.00002 -0.00003 2.06931 R10 2.07106 0.00006 -0.00000 0.00013 0.00013 2.07119 R11 2.06474 0.00000 -0.00000 0.00002 0.00001 2.06475 R12 2.06606 -0.00004 0.00002 -0.00012 -0.00010 2.06596 R13 2.06297 -0.00003 -0.00001 -0.00008 -0.00009 2.06288 R14 2.06602 -0.00001 0.00000 -0.00002 -0.00002 2.06599 R15 2.06724 -0.00004 0.00002 -0.00010 -0.00008 2.06716 R16 2.06583 0.00001 -0.00001 0.00003 0.00002 2.06585 A1 1.93122 -0.00002 -0.00004 0.00014 0.00010 1.93132 A2 1.94924 0.00000 0.00006 -0.00026 -0.00020 1.94904 A3 1.94637 0.00001 -0.00002 0.00014 0.00012 1.94648 A4 1.87770 0.00003 -0.00004 0.00054 0.00050 1.87820 A5 1.87449 0.00001 0.00002 0.00001 0.00003 1.87452 A6 1.88158 -0.00003 0.00002 -0.00056 -0.00054 1.88104 A7 1.97249 -0.00035 -0.00020 -0.00029 -0.00050 1.97200 A8 1.92592 0.00091 0.00094 -0.00003 0.00091 1.92683 A9 1.88038 -0.00066 -0.00072 -0.00025 -0.00097 1.87941 A10 1.94857 0.00006 -0.00025 0.00125 0.00101 1.94957 A11 1.85988 -0.00001 0.00014 -0.00077 -0.00064 1.85924 A12 1.87123 -0.00002 0.00004 0.00002 0.00007 1.87130 A13 2.02714 0.00002 0.00002 -0.00007 -0.00006 2.02708 A14 1.89297 0.00008 0.00007 0.00022 0.00028 1.89325 A15 1.89097 -0.00010 0.00001 -0.00046 -0.00046 1.89051 A16 1.91117 -0.00084 -0.00090 0.00001 -0.00089 1.91028 A17 1.88518 0.00087 0.00085 0.00043 0.00128 1.88646 A18 1.84819 -0.00002 -0.00003 -0.00013 -0.00015 1.84804 A19 1.92665 0.00000 -0.00001 0.00005 0.00004 1.92669 A20 1.95720 0.00002 0.00003 -0.00027 -0.00024 1.95696 A21 1.95061 -0.00000 -0.00003 0.00030 0.00027 1.95088 A22 1.87195 -0.00003 0.00001 -0.00029 -0.00028 1.87167 A23 1.87381 0.00000 0.00002 0.00004 0.00006 1.87386 A24 1.87976 0.00000 -0.00001 0.00015 0.00014 1.87990 A25 1.93911 -0.00001 0.00005 -0.00016 -0.00010 1.93900 A26 1.94512 -0.00003 -0.00005 0.00000 -0.00005 1.94507 A27 1.94246 0.00004 -0.00001 0.00005 0.00004 1.94250 A28 1.87274 0.00003 0.00000 0.00030 0.00030 1.87304 A29 1.88098 -0.00003 0.00002 -0.00028 -0.00026 1.88073 A30 1.88028 0.00000 -0.00001 0.00009 0.00008 1.88036 D1 -3.01378 0.00038 0.00033 0.00112 0.00145 -3.01234 D2 1.07378 -0.00016 0.00007 -0.00030 -0.00023 1.07355 D3 -0.96379 -0.00025 -0.00009 -0.00017 -0.00025 -0.96404 D4 -0.92251 0.00041 0.00030 0.00172 0.00202 -0.92050 D5 -3.11813 -0.00013 0.00003 0.00031 0.00034 -3.11780 D6 1.12748 -0.00022 -0.00012 0.00044 0.00032 1.12780 D7 1.18407 0.00038 0.00035 0.00092 0.00126 1.18534 D8 -1.01155 -0.00016 0.00009 -0.00050 -0.00041 -1.01196 D9 -3.04912 -0.00026 -0.00007 -0.00037 -0.00043 -3.04955 D10 -0.83776 -0.00202 0.00000 0.00000 0.00000 -0.83776 D11 -2.99804 -0.00097 0.00114 -0.00013 0.00100 -2.99704 D12 1.28657 -0.00094 0.00113 0.00015 0.00128 1.28785 D13 1.34565 -0.00101 0.00091 0.00073 0.00164 1.34729 D14 -0.81463 0.00003 0.00204 0.00060 0.00264 -0.81199 D15 -2.81320 0.00006 0.00204 0.00088 0.00291 -2.81029 D16 -2.89975 -0.00101 0.00091 0.00097 0.00187 -2.89788 D17 1.22315 0.00003 0.00204 0.00083 0.00288 1.22603 D18 -0.77542 0.00006 0.00203 0.00111 0.00315 -0.77227 D19 -0.98161 0.00020 0.00065 0.00348 0.00413 -0.97748 D20 1.10596 0.00021 0.00065 0.00376 0.00440 1.11036 D21 -3.07783 0.00021 0.00059 0.00390 0.00450 -3.07333 D22 3.09252 -0.00009 0.00037 0.00294 0.00331 3.09584 D23 -1.10310 -0.00008 0.00038 0.00322 0.00359 -1.09951 D24 0.99630 -0.00008 0.00032 0.00337 0.00368 0.99999 D25 1.06163 -0.00010 0.00032 0.00318 0.00350 1.06513 D26 -3.13399 -0.00009 0.00032 0.00346 0.00378 -3.13021 D27 -1.03459 -0.00009 0.00026 0.00361 0.00387 -1.03072 D28 -3.07989 0.00038 0.00087 -0.00058 0.00029 -3.07960 D29 -0.99373 0.00037 0.00090 -0.00109 -0.00019 -0.99392 D30 1.11910 0.00038 0.00088 -0.00086 0.00001 1.11911 D31 -0.92907 -0.00019 0.00022 -0.00034 -0.00011 -0.92918 D32 1.15709 -0.00021 0.00025 -0.00085 -0.00059 1.15650 D33 -3.01326 -0.00019 0.00023 -0.00062 -0.00039 -3.01365 D34 1.07589 -0.00018 0.00020 -0.00026 -0.00007 1.07583 D35 -3.12113 -0.00020 0.00022 -0.00077 -0.00055 -3.12168 D36 -1.00830 -0.00018 0.00020 -0.00054 -0.00034 -1.00864 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008191 0.001800 NO RMS Displacement 0.001896 0.001200 NO Predicted change in Energy=-8.606932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170712 -1.561598 0.632434 2 6 0 0.128601 -0.057857 0.660998 3 6 0 1.634065 0.254993 0.815112 4 6 0 2.372485 -0.508063 1.919427 5 1 0 3.409631 -0.171029 1.986944 6 1 0 1.917232 -0.354176 2.901405 7 1 0 2.390924 -1.582371 1.726621 8 1 0 -1.221817 -1.741032 0.392252 9 1 0 0.433416 -2.079548 -0.118143 10 1 0 0.027633 -2.028323 1.600328 11 1 0 1.750010 1.331938 0.975862 12 1 0 2.130158 0.038825 -0.138008 13 6 0 -0.708983 0.633988 1.745839 14 1 0 -1.775730 0.443855 1.600390 15 1 0 -0.447036 0.272605 2.744533 16 1 0 -0.558558 1.716721 1.733397 17 1 0 -0.179885 0.361453 -0.303835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533506 0.000000 3 C 2.567215 1.545331 0.000000 4 C 3.038773 2.611771 1.532002 0.000000 5 H 4.072743 3.540636 2.169636 1.092621 0.000000 6 H 3.311435 2.882088 2.191777 1.093260 1.759839 7 H 2.785616 2.928788 2.186227 1.091628 1.759948 8 H 1.093026 2.174611 3.509842 4.095301 5.143760 9 H 1.093897 2.187969 2.786145 3.221994 4.114813 10 H 1.092700 2.185240 2.900124 2.812712 3.877747 11 H 3.489938 2.158619 1.095032 2.159489 2.456734 12 H 2.906706 2.157311 1.096027 2.142626 2.489279 13 C 2.519922 1.535278 2.549464 3.290875 4.203470 14 H 2.744970 2.181891 3.504145 4.267976 5.235979 15 H 2.810981 2.186706 2.837950 3.039727 3.955329 16 H 3.479930 2.184343 2.790608 3.684465 4.401637 17 H 2.138880 1.096306 2.133961 3.494788 4.291367 6 7 8 9 10 6 H 0.000000 7 H 1.764359 0.000000 8 H 4.251217 3.854558 0.000000 9 H 3.781043 2.735357 1.764907 0.000000 10 H 2.840097 2.408312 1.761565 1.766473 0.000000 11 H 2.564889 3.076948 4.314569 3.816871 3.827257 12 H 3.072103 2.484575 3.832076 2.714191 3.422795 13 C 3.034601 3.810779 2.781352 3.484650 2.766167 14 H 3.995931 4.634925 2.557371 3.768454 3.060030 15 H 2.450964 3.539929 3.191903 3.808246 2.613194 16 H 3.432549 4.425324 3.767577 4.338649 3.792978 17 H 3.896612 3.809234 2.447571 2.523709 3.062667 11 12 13 14 15 11 H 0.000000 12 H 1.748532 0.000000 13 C 2.669577 3.458876 0.000000 14 H 3.689115 4.294420 1.093277 0.000000 15 H 3.012872 3.873710 1.093894 1.761766 0.000000 16 H 2.459959 3.680582 1.093203 1.766178 1.766439 17 H 2.510769 2.338352 2.134334 2.485876 3.061341 16 17 16 H 0.000000 17 H 2.475975 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1118267 3.6897988 2.9812016 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6245049365 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.46D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000021 0.000256 0.000271 Rot= 1.000000 -0.000027 -0.000008 0.000064 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.831279178 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219597 -0.000001339 -0.002179427 2 6 -0.000535429 0.000714202 0.003650909 3 6 0.000779280 -0.002356178 -0.002914906 4 6 -0.000479468 0.001614754 0.001447583 5 1 0.000000139 0.000005692 0.000000095 6 1 0.000008300 0.000001487 0.000001640 7 1 -0.000000208 0.000007411 0.000000137 8 1 0.000005448 0.000005586 0.000006205 9 1 0.000003805 -0.000001108 0.000000829 10 1 0.000007292 -0.000002317 0.000000252 11 1 0.000002150 0.000007077 -0.000008126 12 1 0.000000998 0.000001250 -0.000000424 13 6 -0.000011152 -0.000005151 -0.000000617 14 1 0.000002832 0.000004989 -0.000001797 15 1 0.000002764 0.000003242 -0.000005593 16 1 -0.000003341 0.000002916 0.000004402 17 1 -0.000003007 -0.000002515 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650909 RMS 0.000868999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924869 RMS 0.000369601 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 79 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.82D-07 DEPred=-8.61D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.40D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00208 0.00240 0.00307 0.01546 0.03640 Eigenvalues --- 0.04138 0.04252 0.04407 0.04671 0.04777 Eigenvalues --- 0.04893 0.04992 0.05079 0.05379 0.07780 Eigenvalues --- 0.10611 0.12062 0.12368 0.12386 0.12566 Eigenvalues --- 0.14165 0.14656 0.15046 0.15571 0.15997 Eigenvalues --- 0.18011 0.18764 0.22329 0.27480 0.28563 Eigenvalues --- 0.28867 0.30187 0.32725 0.33262 0.33612 Eigenvalues --- 0.33801 0.34030 0.34163 0.34299 0.34521 Eigenvalues --- 0.34617 0.34893 0.34901 0.353661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.59011688D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94749 0.05251 Iteration 1 RMS(Cart)= 0.00024236 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89791 -0.00001 -0.00000 -0.00002 -0.00002 2.89788 R2 2.06552 -0.00001 0.00001 -0.00003 -0.00002 2.06550 R3 2.06716 0.00000 0.00000 0.00000 0.00000 2.06717 R4 2.06490 0.00000 -0.00001 0.00002 0.00001 2.06491 R5 2.92025 0.00001 -0.00001 0.00002 0.00001 2.92026 R6 2.90125 0.00000 0.00001 -0.00000 0.00000 2.90126 R7 2.07172 0.00000 0.00000 0.00000 0.00001 2.07172 R8 2.89506 0.00001 -0.00001 0.00003 0.00003 2.89509 R9 2.06931 0.00001 0.00000 0.00001 0.00001 2.06933 R10 2.07119 0.00000 -0.00001 0.00002 0.00001 2.07120 R11 2.06475 0.00000 -0.00000 0.00001 0.00001 2.06476 R12 2.06596 -0.00000 0.00001 -0.00000 0.00000 2.06596 R13 2.06288 -0.00001 0.00000 -0.00003 -0.00002 2.06285 R14 2.06599 -0.00000 0.00000 -0.00001 -0.00001 2.06599 R15 2.06716 -0.00001 0.00000 -0.00002 -0.00002 2.06714 R16 2.06585 0.00000 -0.00000 0.00001 0.00001 2.06586 A1 1.93132 -0.00001 -0.00001 -0.00001 -0.00001 1.93131 A2 1.94904 -0.00000 0.00001 -0.00002 -0.00001 1.94902 A3 1.94648 0.00000 -0.00001 0.00000 -0.00000 1.94648 A4 1.87820 0.00001 -0.00003 0.00009 0.00006 1.87826 A5 1.87452 0.00000 -0.00000 0.00002 0.00002 1.87455 A6 1.88104 -0.00000 0.00003 -0.00008 -0.00005 1.88099 A7 1.97200 -0.00025 0.00003 -0.00009 -0.00006 1.97193 A8 1.92683 0.00085 -0.00005 0.00013 0.00008 1.92692 A9 1.87941 -0.00064 0.00005 -0.00008 -0.00003 1.87938 A10 1.94957 -0.00003 -0.00005 0.00010 0.00004 1.94962 A11 1.85924 0.00000 0.00003 -0.00005 -0.00002 1.85923 A12 1.87130 0.00001 -0.00000 -0.00002 -0.00002 1.87128 A13 2.02708 0.00003 0.00000 0.00011 0.00012 2.02720 A14 1.89325 0.00002 -0.00001 0.00003 0.00001 1.89327 A15 1.89051 -0.00003 0.00002 -0.00008 -0.00006 1.89045 A16 1.91028 -0.00077 0.00005 -0.00002 0.00003 1.91031 A17 1.88646 0.00076 -0.00007 0.00001 -0.00006 1.88640 A18 1.84804 -0.00000 0.00001 -0.00007 -0.00007 1.84797 A19 1.92669 -0.00000 -0.00000 -0.00005 -0.00005 1.92664 A20 1.95696 0.00001 0.00001 0.00004 0.00005 1.95701 A21 1.95088 -0.00000 -0.00001 0.00002 0.00001 1.95089 A22 1.87167 -0.00000 0.00001 -0.00007 -0.00005 1.87161 A23 1.87386 0.00000 -0.00000 0.00002 0.00002 1.87389 A24 1.87990 -0.00000 -0.00001 0.00003 0.00002 1.87992 A25 1.93900 -0.00000 0.00001 -0.00000 0.00000 1.93900 A26 1.94507 -0.00000 0.00000 -0.00001 -0.00001 1.94507 A27 1.94250 0.00001 -0.00000 0.00002 0.00002 1.94252 A28 1.87304 0.00000 -0.00002 0.00007 0.00005 1.87309 A29 1.88073 -0.00000 0.00001 -0.00006 -0.00005 1.88068 A30 1.88036 -0.00000 -0.00000 -0.00002 -0.00002 1.88033 D1 -3.01234 0.00033 -0.00008 -0.00043 -0.00051 -3.01284 D2 1.07355 -0.00012 0.00001 -0.00060 -0.00059 1.07296 D3 -0.96404 -0.00022 0.00001 -0.00060 -0.00059 -0.96463 D4 -0.92050 0.00033 -0.00011 -0.00034 -0.00045 -0.92095 D5 -3.11780 -0.00011 -0.00002 -0.00051 -0.00053 -3.11832 D6 1.12780 -0.00022 -0.00002 -0.00051 -0.00053 1.12727 D7 1.18534 0.00033 -0.00007 -0.00046 -0.00053 1.18481 D8 -1.01196 -0.00012 0.00002 -0.00062 -0.00060 -1.01257 D9 -3.04955 -0.00022 0.00002 -0.00063 -0.00060 -3.05016 D10 -0.83776 -0.00192 -0.00000 0.00000 -0.00000 -0.83776 D11 -2.99704 -0.00093 -0.00005 -0.00009 -0.00014 -2.99718 D12 1.28785 -0.00092 -0.00007 0.00003 -0.00004 1.28781 D13 1.34729 -0.00100 -0.00009 0.00018 0.00010 1.34739 D14 -0.81199 -0.00001 -0.00014 0.00010 -0.00004 -0.81203 D15 -2.81029 -0.00000 -0.00015 0.00021 0.00006 -2.81023 D16 -2.89788 -0.00100 -0.00010 0.00018 0.00008 -2.89780 D17 1.22603 -0.00001 -0.00015 0.00010 -0.00006 1.22597 D18 -0.77227 -0.00000 -0.00017 0.00021 0.00004 -0.77223 D19 -0.97748 0.00020 -0.00022 -0.00007 -0.00029 -0.97777 D20 1.11036 0.00020 -0.00023 0.00001 -0.00023 1.11013 D21 -3.07333 0.00020 -0.00024 -0.00001 -0.00025 -3.07358 D22 3.09584 -0.00011 -0.00017 -0.00013 -0.00031 3.09553 D23 -1.09951 -0.00010 -0.00019 -0.00005 -0.00024 -1.09975 D24 0.99999 -0.00010 -0.00019 -0.00007 -0.00026 0.99972 D25 1.06513 -0.00010 -0.00018 -0.00011 -0.00029 1.06484 D26 -3.13021 -0.00010 -0.00020 -0.00003 -0.00023 -3.13044 D27 -1.03072 -0.00010 -0.00020 -0.00005 -0.00025 -1.03097 D28 -3.07960 0.00039 -0.00002 -0.00015 -0.00017 -3.07977 D29 -0.99392 0.00038 0.00001 -0.00024 -0.00023 -0.99416 D30 1.11911 0.00039 -0.00000 -0.00017 -0.00017 1.11894 D31 -0.92918 -0.00019 0.00001 -0.00004 -0.00004 -0.92921 D32 1.15650 -0.00020 0.00003 -0.00013 -0.00010 1.15640 D33 -3.01365 -0.00019 0.00002 -0.00006 -0.00004 -3.01368 D34 1.07583 -0.00019 0.00000 -0.00013 -0.00013 1.07570 D35 -3.12168 -0.00019 0.00003 -0.00022 -0.00019 -3.12187 D36 -1.00864 -0.00019 0.00002 -0.00015 -0.00013 -1.00877 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.256922D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5453 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5353 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.095 -DE/DX = 0.0 ! ! R10 R(3,12) 1.096 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0916 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0939 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.6566 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6717 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5253 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.613 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4023 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7756 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9871 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 110.3995 -DE/DX = 0.0009 ! ! A9 A(1,2,17) 107.6822 -DE/DX = -0.0006 ! ! A10 A(3,2,13) 111.7024 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.5269 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2176 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1431 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.4753 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3184 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4508 -DE/DX = -0.0008 ! ! A17 A(4,3,12) 108.086 -DE/DX = 0.0008 ! ! A18 A(11,3,12) 105.8849 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3913 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1255 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7774 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2387 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3645 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7103 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.0967 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.4445 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2971 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3171 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7577 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7366 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -172.5941 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) 61.5099 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -55.2353 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -52.7406 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) -178.6366 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 64.6182 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 67.9147 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -57.9812 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -174.7264 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -48.0002 -DE/DX = -0.0019 ! ! D11 D(1,2,3,11) -171.7176 -DE/DX = -0.0009 ! ! D12 D(1,2,3,12) 73.7883 -DE/DX = -0.0009 ! ! D13 D(13,2,3,4) 77.1939 -DE/DX = -0.001 ! ! D14 D(13,2,3,11) -46.5235 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -161.0176 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -166.0362 -DE/DX = -0.001 ! ! D17 D(17,2,3,11) 70.2463 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -44.2478 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -56.0056 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 63.6188 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -176.089 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) 177.3783 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -62.9972 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 57.295 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 61.0276 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -179.348 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -59.0558 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -176.4482 -DE/DX = 0.0004 ! ! D29 D(2,3,4,6) -56.9477 -DE/DX = 0.0004 ! ! D30 D(2,3,4,7) 64.1204 -DE/DX = 0.0004 ! ! D31 D(11,3,4,5) -53.2379 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 66.2626 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -172.6693 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 61.6404 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) -178.8591 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -57.791 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00945385 RMS(Int)= 0.00630677 Iteration 2 RMS(Cart)= 0.00004932 RMS(Int)= 0.00630669 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00630669 Iteration 1 RMS(Cart)= 0.00631938 RMS(Int)= 0.00421975 Iteration 2 RMS(Cart)= 0.00422546 RMS(Int)= 0.00466350 Iteration 3 RMS(Cart)= 0.00282579 RMS(Int)= 0.00536550 Iteration 4 RMS(Cart)= 0.00188998 RMS(Int)= 0.00595567 Iteration 5 RMS(Cart)= 0.00126419 RMS(Int)= 0.00638923 Iteration 6 RMS(Cart)= 0.00084566 RMS(Int)= 0.00669314 Iteration 7 RMS(Cart)= 0.00056572 RMS(Int)= 0.00690180 Iteration 8 RMS(Cart)= 0.00037845 RMS(Int)= 0.00704356 Iteration 9 RMS(Cart)= 0.00025318 RMS(Int)= 0.00713931 Iteration 10 RMS(Cart)= 0.00016938 RMS(Int)= 0.00720376 Iteration 11 RMS(Cart)= 0.00011332 RMS(Int)= 0.00724705 Iteration 12 RMS(Cart)= 0.00007581 RMS(Int)= 0.00727609 Iteration 13 RMS(Cart)= 0.00005072 RMS(Int)= 0.00729555 Iteration 14 RMS(Cart)= 0.00003393 RMS(Int)= 0.00730858 Iteration 15 RMS(Cart)= 0.00002270 RMS(Int)= 0.00731731 Iteration 16 RMS(Cart)= 0.00001519 RMS(Int)= 0.00732315 Iteration 17 RMS(Cart)= 0.00001016 RMS(Int)= 0.00732705 Iteration 18 RMS(Cart)= 0.00000680 RMS(Int)= 0.00732967 Iteration 19 RMS(Cart)= 0.00000455 RMS(Int)= 0.00733142 Iteration 20 RMS(Cart)= 0.00000304 RMS(Int)= 0.00733259 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00733338 Iteration 22 RMS(Cart)= 0.00000136 RMS(Int)= 0.00733390 Iteration 23 RMS(Cart)= 0.00000091 RMS(Int)= 0.00733425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169641 -1.552664 0.659236 2 6 0 0.135807 -0.049875 0.652785 3 6 0 1.636958 0.273722 0.825818 4 6 0 2.379368 -0.524715 1.902191 5 1 0 3.416355 -0.188899 1.977823 6 1 0 1.926890 -0.403917 2.890113 7 1 0 2.398350 -1.592068 1.673854 8 1 0 -1.219970 -1.733656 0.416892 9 1 0 0.437013 -2.091354 -0.074564 10 1 0 0.020733 -1.996295 1.639553 11 1 0 1.741570 1.350900 0.992764 12 1 0 2.146370 0.065875 -0.122133 13 6 0 -0.721137 0.630030 1.730055 14 1 0 -1.784100 0.428747 1.572366 15 1 0 -0.466248 0.268934 2.730670 16 1 0 -0.582383 1.714373 1.721977 17 1 0 -0.164501 0.371243 -0.313845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533530 0.000000 3 C 2.574342 1.545351 0.000000 4 C 3.016465 2.611524 1.532074 0.000000 5 H 4.056833 3.540769 2.169651 1.092627 0.000000 6 H 3.269843 2.887726 2.191933 1.093307 1.759833 7 H 2.761445 2.922335 2.186333 1.091668 1.760004 8 H 1.093014 2.174602 3.515512 4.077117 5.130135 9 H 1.093928 2.188013 2.800739 3.183498 4.087554 10 H 1.092737 2.185293 2.902986 2.792434 3.861522 11 H 3.492084 2.157830 1.095047 2.179857 2.479159 12 H 2.931572 2.157837 1.096044 2.121550 2.467303 13 C 2.492981 1.535296 2.550532 3.313035 4.225030 14 H 2.714088 2.181914 3.504997 4.283964 5.252677 15 H 2.774353 2.186713 2.837597 3.068190 3.981331 16 H 3.460246 2.184385 2.793573 3.717252 4.435967 17 H 2.155998 1.096312 2.133916 3.490677 4.288126 6 7 8 9 10 6 H 0.000000 7 H 1.764444 0.000000 8 H 4.217553 3.833045 0.000000 9 H 3.722430 2.674526 1.764956 0.000000 10 H 2.780827 2.411978 1.761596 1.766500 0.000000 11 H 2.591074 3.091328 4.314723 3.832776 3.818813 12 H 3.056551 2.457201 3.855010 2.752780 3.445928 13 C 3.070315 3.830415 2.749590 3.464664 2.730595 14 H 4.025076 4.646169 2.515820 3.741208 3.023701 15 H 2.491036 3.575767 3.151513 3.775736 2.561045 16 H 3.485419 4.451925 3.741480 4.330160 3.760266 17 H 3.903862 3.791272 2.465480 2.546263 3.074949 11 12 13 14 15 11 H 0.000000 12 H 1.748756 0.000000 13 C 2.669865 3.459981 0.000000 14 H 3.690075 4.295533 1.093284 0.000000 15 H 3.010885 3.873692 1.093888 1.761801 0.000000 16 H 2.462645 3.682985 1.093214 1.766166 1.766421 17 H 2.509992 2.338830 2.134091 2.486805 3.061143 16 17 16 H 0.000000 17 H 2.474510 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1879944 3.6729538 2.9842003 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.7451542214 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.13D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000476 0.001606 -0.000769 Rot= 1.000000 0.000480 -0.000224 0.000150 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -197.830556933 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001848336 -0.000640076 -0.005761982 2 6 -0.002547741 0.000409321 0.007625534 3 6 0.001717409 -0.006014455 -0.005763547 4 6 -0.001031606 0.003936051 0.003824485 5 1 0.000002759 0.000064631 0.000043309 6 1 0.000215358 -0.000230085 0.000376138 7 1 -0.000210470 0.000395355 -0.000323228 8 1 0.000118774 0.000133003 -0.000092818 9 1 -0.000149220 -0.000596101 -0.000037264 10 1 0.000085310 0.000452632 -0.000149447 11 1 0.000956221 -0.000785878 0.001664023 12 1 -0.001122891 0.001372349 -0.001392245 13 6 0.000501541 0.002929452 0.000017844 14 1 0.000102930 0.000030552 -0.000072420 15 1 0.000174653 -0.000014371 -0.000060257 16 1 -0.000242313 0.000276463 0.000323877 17 1 -0.000419050 -0.001718844 -0.000222001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007625534 RMS 0.002115545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004928194 RMS 0.001168096 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 80 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00208 0.00240 0.00307 0.01544 0.03655 Eigenvalues --- 0.04110 0.04228 0.04411 0.04672 0.04775 Eigenvalues --- 0.04894 0.04994 0.05078 0.05384 0.07782 Eigenvalues --- 0.10622 0.12062 0.12371 0.12384 0.12578 Eigenvalues --- 0.14150 0.14656 0.15047 0.15570 0.15997 Eigenvalues --- 0.18009 0.18771 0.22290 0.27481 0.28556 Eigenvalues --- 0.28873 0.30181 0.32724 0.33262 0.33611 Eigenvalues --- 0.33796 0.34030 0.34163 0.34302 0.34520 Eigenvalues --- 0.34618 0.34892 0.34906 0.353661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.20290308D-04 EMin= 2.08353913D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02159325 RMS(Int)= 0.00026888 Iteration 2 RMS(Cart)= 0.00029972 RMS(Int)= 0.00005821 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005821 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89795 0.00023 0.00000 -0.00033 -0.00033 2.89763 R2 2.06550 -0.00012 0.00000 -0.00029 -0.00029 2.06521 R3 2.06723 0.00024 0.00000 0.00003 0.00003 2.06725 R4 2.06497 -0.00030 0.00000 -0.00016 -0.00016 2.06481 R5 2.92029 0.00007 0.00000 0.00234 0.00234 2.92263 R6 2.90129 0.00127 0.00000 0.00095 0.00095 2.90224 R7 2.07173 -0.00035 0.00000 -0.00040 -0.00040 2.07132 R8 2.89520 0.00009 0.00000 0.00022 0.00022 2.89542 R9 2.06934 -0.00043 0.00000 -0.00024 -0.00024 2.06910 R10 2.07122 0.00042 0.00000 0.00025 0.00025 2.07148 R11 2.06477 0.00002 0.00000 0.00009 0.00009 2.06485 R12 2.06605 0.00023 0.00000 0.00033 0.00033 2.06638 R13 2.06295 -0.00032 0.00000 -0.00066 -0.00066 2.06230 R14 2.06601 -0.00010 0.00000 -0.00007 -0.00007 2.06593 R15 2.06715 -0.00001 0.00000 0.00023 0.00023 2.06738 R16 2.06588 0.00024 0.00000 -0.00003 -0.00003 2.06585 A1 1.93129 -0.00024 0.00000 -0.00120 -0.00120 1.93010 A2 1.94904 0.00096 0.00000 0.00158 0.00158 1.95061 A3 1.94649 -0.00066 0.00000 -0.00055 -0.00055 1.94594 A4 1.87825 -0.00029 0.00000 -0.00010 -0.00010 1.87815 A5 1.87454 0.00033 0.00000 0.00082 0.00082 1.87536 A6 1.88099 -0.00010 0.00000 -0.00054 -0.00054 1.88046 A7 1.98037 -0.00136 0.00000 -0.00612 -0.00622 1.97415 A8 1.89636 0.00471 0.00000 0.02731 0.02736 1.92373 A9 1.90241 -0.00240 0.00000 -0.02059 -0.02063 1.88178 A10 1.95077 -0.00201 0.00000 -0.00575 -0.00578 1.94499 A11 1.85916 0.00128 0.00000 0.00363 0.00350 1.86266 A12 1.87095 -0.00036 0.00000 0.00039 0.00053 1.87148 A13 2.02668 0.00069 0.00000 0.00236 0.00223 2.02891 A14 1.89215 0.00100 0.00000 0.00264 0.00252 1.89467 A15 1.89118 -0.00137 0.00000 -0.00092 -0.00109 1.89008 A16 1.93825 -0.00316 0.00000 -0.02509 -0.02504 1.91322 A17 1.85833 0.00284 0.00000 0.02346 0.02346 1.88179 A18 1.84834 -0.00001 0.00000 -0.00196 -0.00180 1.84654 A19 1.92662 -0.00002 0.00000 -0.00083 -0.00083 1.92579 A20 1.95704 0.00077 0.00000 0.00131 0.00131 1.95835 A21 1.95090 -0.00077 0.00000 -0.00044 -0.00044 1.95046 A22 1.87159 -0.00026 0.00000 -0.00074 -0.00074 1.87085 A23 1.87389 0.00027 0.00000 0.00070 0.00070 1.87459 A24 1.87992 0.00002 0.00000 -0.00001 -0.00001 1.87991 A25 1.93901 -0.00015 0.00000 0.00137 0.00137 1.94037 A26 1.94507 -0.00032 0.00000 -0.00159 -0.00159 1.94348 A27 1.94253 0.00067 0.00000 0.00007 0.00006 1.94259 A28 1.87309 0.00018 0.00000 0.00092 0.00092 1.87402 A29 1.88068 -0.00021 0.00000 -0.00020 -0.00020 1.88048 A30 1.88032 -0.00018 0.00000 -0.00055 -0.00055 1.87977 D1 -3.02494 0.00021 0.00000 0.00162 0.00158 -3.02337 D2 1.07691 0.00019 0.00000 -0.00742 -0.00749 1.06941 D3 -0.95649 -0.00067 0.00000 -0.01169 -0.01157 -0.96807 D4 -0.93306 0.00032 0.00000 0.00173 0.00168 -0.93137 D5 -3.11439 0.00030 0.00000 -0.00731 -0.00739 -3.12178 D6 1.13539 -0.00056 0.00000 -0.01158 -0.01147 1.12393 D7 1.17272 0.00039 0.00000 0.00175 0.00171 1.17443 D8 -1.00862 0.00037 0.00000 -0.00729 -0.00736 -1.01598 D9 -3.04201 -0.00049 0.00000 -0.01156 -0.01144 -3.05346 D10 -0.76795 -0.00493 0.00000 0.00000 0.00000 -0.76795 D11 -2.96353 -0.00203 0.00000 0.02985 0.02987 -2.93366 D12 1.32123 -0.00183 0.00000 0.03126 0.03125 1.35248 D13 1.38383 -0.00127 0.00000 0.02717 0.02714 1.41097 D14 -0.81175 0.00163 0.00000 0.05702 0.05701 -0.75474 D15 -2.81018 0.00183 0.00000 0.05844 0.05839 -2.75179 D16 -2.86117 -0.00201 0.00000 0.02674 0.02678 -2.83439 D17 1.22644 0.00089 0.00000 0.05659 0.05665 1.28308 D18 -0.77199 0.00109 0.00000 0.05800 0.05802 -0.71397 D19 -0.98516 0.00035 0.00000 0.01474 0.01472 -0.97044 D20 1.10275 0.00026 0.00000 0.01577 0.01574 1.11849 D21 -3.08097 0.00027 0.00000 0.01403 0.01400 -3.06697 D22 3.09939 0.00004 0.00000 0.00652 0.00649 3.10588 D23 -1.09589 -0.00005 0.00000 0.00755 0.00752 -1.08837 D24 1.00358 -0.00004 0.00000 0.00581 0.00578 1.00936 D25 1.06835 -0.00020 0.00000 0.00504 0.00509 1.07344 D26 -3.12693 -0.00029 0.00000 0.00607 0.00612 -3.12081 D27 -1.02746 -0.00027 0.00000 0.00433 0.00438 -1.02309 D28 -3.09388 0.00044 0.00000 0.01649 0.01650 -3.07738 D29 -1.00830 0.00060 0.00000 0.01586 0.01587 -0.99243 D30 1.10483 0.00061 0.00000 0.01646 0.01647 1.12130 D31 -0.92182 -0.00035 0.00000 0.00047 0.00056 -0.92125 D32 1.16377 -0.00019 0.00000 -0.00016 -0.00007 1.16369 D33 -3.00629 -0.00018 0.00000 0.00044 0.00053 -3.00576 D34 1.08242 -0.00036 0.00000 -0.00133 -0.00143 1.08099 D35 -3.11518 -0.00020 0.00000 -0.00197 -0.00207 -3.11725 D36 -1.00204 -0.00018 0.00000 -0.00137 -0.00147 -1.00352 Item Value Threshold Converged? Maximum Force 0.002557 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.081227 0.001800 NO RMS Displacement 0.021591 0.001200 NO Predicted change in Energy=-2.655679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164939 -1.561634 0.659061 2 6 0 0.128888 -0.056693 0.660627 3 6 0 1.631290 0.268302 0.831246 4 6 0 2.381246 -0.534592 1.899204 5 1 0 3.412803 -0.184190 1.983128 6 1 0 1.924591 -0.434863 2.887751 7 1 0 2.416411 -1.597765 1.655471 8 1 0 -1.214333 -1.748023 0.417447 9 1 0 0.443881 -2.092973 -0.078319 10 1 0 0.030621 -2.008744 1.636677 11 1 0 1.735170 1.338926 1.035747 12 1 0 2.131401 0.098015 -0.129222 13 6 0 -0.722710 0.649336 1.725981 14 1 0 -1.786805 0.445700 1.579630 15 1 0 -0.461011 0.311732 2.733155 16 1 0 -0.583119 1.733051 1.691887 17 1 0 -0.171953 0.344795 -0.313915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533358 0.000000 3 C 2.569971 1.546591 0.000000 4 C 3.012612 2.614494 1.532191 0.000000 5 H 4.055951 3.542508 2.169186 1.092673 0.000000 6 H 3.256196 2.885766 2.193098 1.093483 1.759532 7 H 2.767220 2.932129 2.185856 1.091320 1.760213 8 H 1.092861 2.173471 3.512031 4.073844 5.129065 9 H 1.093943 2.188995 2.795151 3.176875 4.087483 10 H 1.092651 2.184682 2.897551 2.787021 3.858521 11 H 3.487916 2.160696 1.094919 2.161722 2.455986 12 H 2.940918 2.158206 1.096179 2.139422 2.486695 13 C 2.517502 1.535798 2.546969 3.326595 4.226506 14 H 2.739943 2.183311 3.503558 4.293687 5.253141 15 H 2.810521 2.186114 2.827873 3.080611 3.976797 16 H 3.478010 2.184865 2.791021 3.738000 4.441624 17 H 2.140374 1.096098 2.137505 3.491424 4.290304 6 7 8 9 10 6 H 0.000000 7 H 1.764296 0.000000 8 H 4.204716 3.838956 0.000000 9 H 3.706670 2.672477 1.764779 0.000000 10 H 2.762139 2.421002 1.761933 1.766095 0.000000 11 H 2.571406 3.077711 4.314060 3.832297 3.804406 12 H 3.070644 2.478312 3.860134 2.765997 3.459785 13 C 3.087620 3.861154 2.775119 3.483775 2.764213 14 H 4.032497 4.674240 2.547708 3.764255 3.054601 15 H 2.504477 3.617615 3.189450 3.808651 2.613155 16 H 3.523997 4.482504 3.760386 4.338988 3.792197 17 H 3.905641 3.788357 2.449761 2.525365 3.063494 11 12 13 14 15 11 H 0.000000 12 H 1.747574 0.000000 13 C 2.644453 3.448432 0.000000 14 H 3.673958 4.288752 1.093245 0.000000 15 H 2.959651 3.867749 1.094012 1.762469 0.000000 16 H 2.441376 3.654914 1.093200 1.765994 1.766154 17 H 2.539095 2.323887 2.134773 2.490671 3.060929 16 17 16 H 0.000000 17 H 2.473774 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1493044 3.6831481 2.9672778 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5943086295 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.22D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001153 -0.003723 0.000813 Rot= 1.000000 0.000597 -0.000022 0.000647 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830819440 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364017 -0.000067532 -0.002637313 2 6 -0.000740754 0.001055826 0.004764944 3 6 0.001254814 -0.002870747 -0.004096087 4 6 -0.000676434 0.002190784 0.001979742 5 1 -0.000004530 -0.000021113 -0.000032022 6 1 -0.000067853 -0.000001462 -0.000027899 7 1 0.000015759 -0.000075342 -0.000014140 8 1 -0.000066693 -0.000055643 -0.000043125 9 1 -0.000030547 0.000031726 -0.000015350 10 1 -0.000073145 0.000021273 -0.000015844 11 1 0.000006781 -0.000095961 0.000111391 12 1 -0.000019929 0.000049441 0.000024802 13 6 0.000013097 0.000016967 -0.000048076 14 1 -0.000035415 -0.000059017 0.000027016 15 1 -0.000004570 -0.000031286 0.000050256 16 1 0.000025383 -0.000033295 -0.000034908 17 1 0.000040019 -0.000054620 0.000006612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004764944 RMS 0.001148792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002459777 RMS 0.000474376 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 80 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-04 DEPred=-2.66D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.0735D+00 4.3764D-01 Trust test= 9.88D-01 RLast= 1.46D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00240 0.00308 0.01514 0.03642 Eigenvalues --- 0.04137 0.04245 0.04407 0.04673 0.04782 Eigenvalues --- 0.04892 0.04991 0.05080 0.05382 0.07785 Eigenvalues --- 0.10600 0.12060 0.12368 0.12388 0.12639 Eigenvalues --- 0.14165 0.14659 0.15087 0.15597 0.16038 Eigenvalues --- 0.18085 0.18761 0.22432 0.27533 0.28605 Eigenvalues --- 0.28841 0.30198 0.32723 0.33262 0.33611 Eigenvalues --- 0.33795 0.34029 0.34170 0.34299 0.34533 Eigenvalues --- 0.34617 0.34897 0.34903 0.353741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.51550588D-06 EMin= 2.08448677D-03 Quartic linear search produced a step of 0.01360. Iteration 1 RMS(Cart)= 0.00266046 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89763 0.00003 -0.00000 0.00019 0.00019 2.89781 R2 2.06521 0.00008 -0.00000 0.00027 0.00027 2.06547 R3 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R4 2.06481 -0.00004 -0.00000 -0.00012 -0.00012 2.06469 R5 2.92263 0.00009 0.00003 0.00038 0.00041 2.92304 R6 2.90224 -0.00005 0.00001 -0.00031 -0.00030 2.90194 R7 2.07132 -0.00004 -0.00001 -0.00010 -0.00010 2.07122 R8 2.89542 -0.00012 0.00000 -0.00036 -0.00035 2.89507 R9 2.06910 -0.00007 -0.00000 -0.00014 -0.00014 2.06895 R10 2.07148 -0.00004 0.00000 -0.00026 -0.00026 2.07122 R11 2.06485 -0.00001 0.00000 -0.00006 -0.00006 2.06479 R12 2.06638 0.00000 0.00000 -0.00001 -0.00001 2.06637 R13 2.06230 0.00008 -0.00001 0.00030 0.00029 2.06259 R14 2.06593 0.00004 -0.00000 0.00009 0.00009 2.06602 R15 2.06738 0.00005 0.00000 0.00018 0.00018 2.06757 R16 2.06585 -0.00003 -0.00000 -0.00009 -0.00009 2.06576 A1 1.93010 0.00005 -0.00002 -0.00004 -0.00005 1.93004 A2 1.95061 -0.00004 0.00002 -0.00016 -0.00014 1.95048 A3 1.94594 0.00002 -0.00001 0.00035 0.00034 1.94628 A4 1.87815 -0.00003 -0.00000 -0.00048 -0.00048 1.87767 A5 1.87536 -0.00004 0.00001 -0.00025 -0.00024 1.87512 A6 1.88046 0.00004 -0.00001 0.00056 0.00055 1.88101 A7 1.97415 -0.00019 -0.00008 0.00063 0.00055 1.97469 A8 1.92373 0.00095 0.00037 -0.00080 -0.00043 1.92329 A9 1.88178 -0.00082 -0.00028 -0.00043 -0.00071 1.88107 A10 1.94499 -0.00002 -0.00008 0.00058 0.00050 1.94549 A11 1.86266 -0.00006 0.00005 -0.00040 -0.00036 1.86230 A12 1.87148 0.00007 0.00001 0.00040 0.00041 1.87189 A13 2.02891 -0.00008 0.00003 -0.00057 -0.00054 2.02837 A14 1.89467 0.00009 0.00003 -0.00034 -0.00031 1.89436 A15 1.89008 0.00001 -0.00001 0.00076 0.00074 1.89083 A16 1.91322 -0.00103 -0.00034 -0.00101 -0.00135 1.91187 A17 1.88179 0.00104 0.00032 0.00083 0.00115 1.88294 A18 1.84654 -0.00000 -0.00002 0.00046 0.00044 1.84698 A19 1.92579 0.00001 -0.00001 0.00020 0.00019 1.92598 A20 1.95835 -0.00008 0.00002 -0.00071 -0.00070 1.95765 A21 1.95046 0.00002 -0.00001 0.00023 0.00023 1.95068 A22 1.87085 0.00006 -0.00001 0.00059 0.00058 1.87143 A23 1.87459 -0.00002 0.00001 -0.00013 -0.00012 1.87447 A24 1.87991 0.00002 -0.00000 -0.00015 -0.00015 1.87976 A25 1.94037 0.00000 0.00002 -0.00004 -0.00003 1.94035 A26 1.94348 0.00001 -0.00002 -0.00005 -0.00007 1.94341 A27 1.94259 -0.00006 0.00000 -0.00018 -0.00018 1.94241 A28 1.87402 -0.00002 0.00001 -0.00036 -0.00035 1.87366 A29 1.88048 0.00004 -0.00000 0.00050 0.00049 1.88098 A30 1.87977 0.00003 -0.00001 0.00015 0.00015 1.87992 D1 -3.02337 0.00045 0.00002 0.00573 0.00575 -3.01762 D2 1.06941 -0.00013 -0.00010 0.00512 0.00502 1.07443 D3 -0.96807 -0.00026 -0.00016 0.00532 0.00517 -0.96290 D4 -0.93137 0.00042 0.00002 0.00499 0.00502 -0.92636 D5 -3.12178 -0.00016 -0.00010 0.00438 0.00428 -3.11750 D6 1.12393 -0.00029 -0.00016 0.00459 0.00443 1.12836 D7 1.17443 0.00046 0.00002 0.00584 0.00586 1.18029 D8 -1.01598 -0.00012 -0.00010 0.00523 0.00513 -1.01085 D9 -3.05346 -0.00026 -0.00016 0.00543 0.00528 -3.04818 D10 -0.76795 -0.00246 0.00000 0.00000 0.00000 -0.76795 D11 -2.93366 -0.00109 0.00041 0.00205 0.00246 -2.93120 D12 1.35248 -0.00114 0.00043 0.00129 0.00172 1.35419 D13 1.41097 -0.00136 0.00037 -0.00012 0.00025 1.41122 D14 -0.75474 0.00001 0.00078 0.00193 0.00270 -0.75203 D15 -2.75179 -0.00003 0.00079 0.00117 0.00196 -2.74982 D16 -2.83439 -0.00131 0.00036 0.00043 0.00079 -2.83360 D17 1.28308 0.00006 0.00077 0.00248 0.00325 1.28633 D18 -0.71397 0.00001 0.00079 0.00172 0.00251 -0.71146 D19 -0.97044 0.00032 0.00020 0.00441 0.00461 -0.96583 D20 1.11849 0.00030 0.00021 0.00389 0.00410 1.12259 D21 -3.06697 0.00030 0.00019 0.00393 0.00412 -3.06285 D22 3.10588 -0.00014 0.00009 0.00376 0.00385 3.10973 D23 -1.08837 -0.00016 0.00010 0.00324 0.00334 -1.08503 D24 1.00936 -0.00016 0.00008 0.00328 0.00336 1.01272 D25 1.07344 -0.00011 0.00007 0.00370 0.00377 1.07721 D26 -3.12081 -0.00013 0.00008 0.00318 0.00326 -3.11755 D27 -1.02309 -0.00013 0.00006 0.00322 0.00328 -1.01981 D28 -3.07738 0.00052 0.00022 0.00249 0.00271 -3.07467 D29 -0.99243 0.00054 0.00022 0.00290 0.00312 -0.98931 D30 1.12130 0.00052 0.00022 0.00237 0.00259 1.12389 D31 -0.92125 -0.00028 0.00001 0.00077 0.00078 -0.92048 D32 1.16369 -0.00025 -0.00000 0.00118 0.00118 1.16488 D33 -3.00576 -0.00028 0.00001 0.00064 0.00065 -3.00511 D34 1.08099 -0.00025 -0.00002 0.00123 0.00121 1.08220 D35 -3.11725 -0.00023 -0.00003 0.00165 0.00162 -3.11563 D36 -1.00352 -0.00025 -0.00002 0.00111 0.00109 -1.00243 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.011630 0.001800 NO RMS Displacement 0.002661 0.001200 NO Predicted change in Energy=-1.289108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165667 -1.561455 0.659649 2 6 0 0.129146 -0.056607 0.661018 3 6 0 1.631899 0.268297 0.830690 4 6 0 2.381657 -0.534905 1.898287 5 1 0 3.412622 -0.183307 1.984047 6 1 0 1.922939 -0.437057 2.886060 7 1 0 2.418642 -1.597902 1.653365 8 1 0 -1.214099 -1.747402 0.412934 9 1 0 0.446025 -2.093764 -0.074611 10 1 0 0.024467 -2.007885 1.638576 11 1 0 1.735491 1.338425 1.037517 12 1 0 2.131722 0.099831 -0.130093 13 6 0 -0.722292 0.649476 1.726237 14 1 0 -1.786124 0.442440 1.582428 15 1 0 -0.457946 0.314581 2.733729 16 1 0 -0.585359 1.733392 1.689457 17 1 0 -0.171691 0.344225 -0.313734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533456 0.000000 3 C 2.570699 1.546808 0.000000 4 C 3.012787 2.614078 1.532004 0.000000 5 H 4.056781 3.542269 2.169137 1.092642 0.000000 6 H 3.253222 2.883270 2.192436 1.093477 1.759878 7 H 2.769016 2.932939 2.185968 1.091474 1.760234 8 H 1.093002 2.173624 3.512444 4.075031 5.130432 9 H 1.093918 2.188966 2.793779 3.173174 4.085170 10 H 1.092588 2.184963 2.901297 2.791678 3.863681 11 H 3.488050 2.160604 1.094843 2.160514 2.454456 12 H 2.943053 2.158852 1.096042 2.140019 2.488064 13 C 2.517073 1.535640 2.547452 3.326688 4.225814 14 H 2.737335 2.183187 3.504043 4.292478 5.251649 15 H 2.811894 2.185998 2.826862 3.079437 3.973815 16 H 3.477451 2.184560 2.792886 3.740583 4.443464 17 H 2.139890 1.096043 2.137383 3.490772 4.290150 6 7 8 9 10 6 H 0.000000 7 H 1.764318 0.000000 8 H 4.204089 3.841591 0.000000 9 H 3.700206 2.668894 1.764562 0.000000 10 H 2.761868 2.429070 1.761844 1.766379 0.000000 11 H 2.569938 3.077007 4.314222 3.831380 3.806135 12 H 3.070671 2.478980 3.860268 2.767041 3.465716 13 C 3.085934 3.862833 2.776988 3.483300 2.761684 14 H 4.028663 4.674193 2.547614 3.763057 3.047210 15 H 2.501355 3.619327 3.195251 3.808419 2.612648 16 H 3.526226 4.485849 3.760419 4.338527 3.790994 17 H 3.903404 3.788292 2.447359 2.526370 3.063073 11 12 13 14 15 11 H 0.000000 12 H 1.747693 0.000000 13 C 2.643800 3.448691 0.000000 14 H 3.674437 4.289479 1.093290 0.000000 15 H 2.955766 3.867037 1.094108 1.762356 0.000000 16 H 2.442820 3.655382 1.093151 1.766309 1.766285 17 H 2.540011 2.323611 2.134905 2.492282 3.061021 16 17 16 H 0.000000 17 H 2.472586 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1502713 3.6826330 2.9671148 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5930571410 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.22D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000167 0.000062 0.000168 Rot= 1.000000 0.000021 -0.000098 0.000055 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.830820639 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323061 -0.000069757 -0.002732198 2 6 -0.000703199 0.000924973 0.004591357 3 6 0.001040041 -0.002791463 -0.003824392 4 6 -0.000662421 0.001957204 0.001926634 5 1 0.000004283 -0.000011194 0.000000702 6 1 -0.000003145 0.000003987 -0.000006132 7 1 -0.000005682 -0.000004056 0.000001666 8 1 -0.000000798 -0.000009604 0.000006178 9 1 -0.000009683 -0.000000788 0.000005444 10 1 0.000012009 -0.000002185 0.000012552 11 1 -0.000010582 -0.000006828 0.000008918 12 1 -0.000006151 0.000000791 -0.000008565 13 6 0.000038431 0.000016751 0.000020185 14 1 -0.000006682 -0.000004214 0.000001410 15 1 -0.000005097 -0.000006008 -0.000000778 16 1 -0.000004517 -0.000001302 -0.000002952 17 1 0.000000132 0.000003693 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591357 RMS 0.001098034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002415827 RMS 0.000463886 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 80 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-06 DEPred=-1.29D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 1.0735D+00 6.3090D-02 Trust test= 9.30D-01 RLast= 2.10D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00206 0.00262 0.00324 0.01496 0.03619 Eigenvalues --- 0.04067 0.04247 0.04399 0.04671 0.04702 Eigenvalues --- 0.04902 0.04996 0.05076 0.05381 0.07785 Eigenvalues --- 0.10568 0.12057 0.12368 0.12389 0.12719 Eigenvalues --- 0.14176 0.14558 0.15066 0.15670 0.16023 Eigenvalues --- 0.18186 0.18404 0.22035 0.27619 0.28654 Eigenvalues --- 0.29266 0.30273 0.32722 0.33258 0.33622 Eigenvalues --- 0.33830 0.34040 0.34193 0.34247 0.34504 Eigenvalues --- 0.34618 0.34863 0.34960 0.353021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.67366151D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86039 0.13961 Iteration 1 RMS(Cart)= 0.00061112 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89781 0.00002 -0.00003 0.00009 0.00006 2.89787 R2 2.06547 0.00000 -0.00004 0.00005 0.00001 2.06549 R3 2.06721 -0.00001 0.00001 -0.00003 -0.00003 2.06718 R4 2.06469 0.00001 0.00002 -0.00000 0.00001 2.06471 R5 2.92304 -0.00004 -0.00006 0.00001 -0.00004 2.92300 R6 2.90194 0.00000 0.00004 -0.00002 0.00002 2.90196 R7 2.07122 0.00000 0.00001 -0.00002 -0.00000 2.07122 R8 2.89507 -0.00000 0.00005 -0.00005 0.00000 2.89507 R9 2.06895 -0.00001 0.00002 -0.00005 -0.00003 2.06893 R10 2.07122 0.00000 0.00004 -0.00004 -0.00000 2.07122 R11 2.06479 -0.00000 0.00001 -0.00001 -0.00000 2.06479 R12 2.06637 -0.00000 0.00000 -0.00002 -0.00002 2.06636 R13 2.06259 0.00000 -0.00004 0.00005 0.00001 2.06260 R14 2.06602 0.00001 -0.00001 0.00004 0.00003 2.06605 R15 2.06757 -0.00000 -0.00003 0.00002 -0.00001 2.06755 R16 2.06576 -0.00000 0.00001 -0.00002 -0.00001 2.06575 A1 1.93004 0.00001 0.00001 0.00008 0.00009 1.93013 A2 1.95048 0.00001 0.00002 0.00001 0.00003 1.95051 A3 1.94628 -0.00001 -0.00005 -0.00002 -0.00006 1.94621 A4 1.87767 -0.00001 0.00007 -0.00010 -0.00004 1.87763 A5 1.87512 -0.00000 0.00003 -0.00006 -0.00003 1.87510 A6 1.88101 -0.00000 -0.00008 0.00008 0.00001 1.88101 A7 1.97469 -0.00030 -0.00008 0.00006 -0.00001 1.97468 A8 1.92329 0.00108 0.00006 -0.00008 -0.00002 1.92327 A9 1.88107 -0.00080 0.00010 -0.00003 0.00007 1.88115 A10 1.94549 -0.00007 -0.00007 -0.00014 -0.00021 1.94529 A11 1.86230 0.00001 0.00005 0.00009 0.00014 1.86244 A12 1.87189 0.00002 -0.00006 0.00011 0.00005 1.87195 A13 2.02837 -0.00008 0.00008 -0.00045 -0.00038 2.02799 A14 1.89436 0.00006 0.00004 -0.00002 0.00002 1.89439 A15 1.89083 -0.00001 -0.00010 0.00021 0.00011 1.89094 A16 1.91187 -0.00094 0.00019 -0.00024 -0.00005 1.91182 A17 1.88294 0.00100 -0.00016 0.00038 0.00022 1.88316 A18 1.84698 -0.00002 -0.00006 0.00019 0.00013 1.84711 A19 1.92598 0.00002 -0.00003 0.00020 0.00017 1.92615 A20 1.95765 -0.00001 0.00010 -0.00023 -0.00013 1.95753 A21 1.95068 -0.00000 -0.00003 0.00003 0.00000 1.95068 A22 1.87143 0.00000 -0.00008 0.00012 0.00004 1.87147 A23 1.87447 -0.00001 0.00002 -0.00007 -0.00005 1.87442 A24 1.87976 0.00000 0.00002 -0.00005 -0.00003 1.87972 A25 1.94035 -0.00000 0.00000 -0.00004 -0.00004 1.94031 A26 1.94341 -0.00000 0.00001 0.00001 0.00002 1.94343 A27 1.94241 0.00000 0.00002 -0.00000 0.00002 1.94243 A28 1.87366 -0.00000 0.00005 -0.00012 -0.00007 1.87359 A29 1.88098 -0.00000 -0.00007 0.00005 -0.00002 1.88096 A30 1.87992 0.00000 -0.00002 0.00011 0.00009 1.88001 D1 -3.01762 0.00040 -0.00080 -0.00027 -0.00107 -3.01868 D2 1.07443 -0.00013 -0.00070 -0.00007 -0.00077 1.07366 D3 -0.96290 -0.00028 -0.00072 -0.00014 -0.00086 -0.96376 D4 -0.92636 0.00040 -0.00070 -0.00034 -0.00104 -0.92740 D5 -3.11750 -0.00013 -0.00060 -0.00014 -0.00074 -3.11824 D6 1.12836 -0.00028 -0.00062 -0.00021 -0.00083 1.12753 D7 1.18029 0.00040 -0.00082 -0.00023 -0.00105 1.17924 D8 -1.01085 -0.00013 -0.00072 -0.00004 -0.00075 -1.01161 D9 -3.04818 -0.00028 -0.00074 -0.00011 -0.00085 -3.04903 D10 -0.76795 -0.00242 -0.00000 0.00000 -0.00000 -0.76795 D11 -2.93120 -0.00115 -0.00034 0.00067 0.00033 -2.93087 D12 1.35419 -0.00116 -0.00024 0.00035 0.00011 1.35430 D13 1.41122 -0.00127 -0.00003 -0.00017 -0.00020 1.41101 D14 -0.75203 -0.00000 -0.00038 0.00050 0.00012 -0.75191 D15 -2.74982 -0.00001 -0.00027 0.00018 -0.00010 -2.74992 D16 -2.83360 -0.00127 -0.00011 -0.00006 -0.00017 -2.83377 D17 1.28633 -0.00001 -0.00045 0.00061 0.00016 1.28649 D18 -0.71146 -0.00002 -0.00035 0.00029 -0.00006 -0.71152 D19 -0.96583 0.00025 -0.00064 0.00036 -0.00028 -0.96611 D20 1.12259 0.00024 -0.00057 0.00019 -0.00039 1.12221 D21 -3.06285 0.00025 -0.00058 0.00033 -0.00025 -3.06310 D22 3.10973 -0.00013 -0.00054 0.00045 -0.00009 3.10964 D23 -1.08503 -0.00013 -0.00047 0.00027 -0.00020 -1.08522 D24 1.01272 -0.00013 -0.00047 0.00041 -0.00006 1.01266 D25 1.07721 -0.00012 -0.00053 0.00035 -0.00018 1.07703 D26 -3.11755 -0.00012 -0.00046 0.00017 -0.00028 -3.11783 D27 -1.01981 -0.00012 -0.00046 0.00031 -0.00014 -1.01995 D28 -3.07467 0.00049 -0.00038 -0.00061 -0.00099 -3.07566 D29 -0.98931 0.00049 -0.00044 -0.00048 -0.00091 -0.99022 D30 1.12389 0.00048 -0.00036 -0.00068 -0.00104 1.12285 D31 -0.92048 -0.00027 -0.00011 -0.00118 -0.00128 -0.92176 D32 1.16488 -0.00026 -0.00017 -0.00104 -0.00121 1.16367 D33 -3.00511 -0.00027 -0.00009 -0.00124 -0.00134 -3.00644 D34 1.08220 -0.00023 -0.00017 -0.00087 -0.00104 1.08116 D35 -3.11563 -0.00023 -0.00023 -0.00074 -0.00096 -3.11659 D36 -1.00243 -0.00024 -0.00015 -0.00094 -0.00109 -1.00352 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002682 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-7.674032D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165391 -1.561504 0.659545 2 6 0 0.129239 -0.056586 0.660809 3 6 0 1.631921 0.268496 0.830550 4 6 0 2.381214 -0.534820 1.898389 5 1 0 3.412519 -0.184167 1.983914 6 1 0 1.922629 -0.436094 2.886127 7 1 0 2.417223 -1.597978 1.653998 8 1 0 -1.214033 -1.747649 0.413846 9 1 0 0.445647 -2.093669 -0.075343 10 1 0 0.025768 -2.007968 1.638265 11 1 0 1.735379 1.338573 1.037627 12 1 0 2.131909 0.100145 -0.130167 13 6 0 -0.722063 0.649389 1.726222 14 1 0 -1.785925 0.442404 1.582452 15 1 0 -0.457725 0.314266 2.733634 16 1 0 -0.585117 1.733305 1.689583 17 1 0 -0.171761 0.344238 -0.313895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533488 0.000000 3 C 2.570695 1.546785 0.000000 4 C 3.012310 2.613753 1.532004 0.000000 5 H 4.056162 3.542148 2.169257 1.092639 0.000000 6 H 3.253312 2.883108 2.192340 1.093469 1.759894 7 H 2.767699 2.932095 2.185976 1.091480 1.760205 8 H 1.093009 2.173721 3.512540 4.074387 5.129773 9 H 1.093904 2.189004 2.794228 3.173649 4.085225 10 H 1.092596 2.184953 2.900762 2.790333 3.862098 11 H 3.488025 2.160590 1.094829 2.160466 2.454993 12 H 2.943180 2.158910 1.096041 2.140180 2.487997 13 C 2.517087 1.535650 2.547263 3.326006 4.225634 14 H 2.737432 2.183179 3.503895 4.291834 5.251436 15 H 2.811728 2.186015 2.826737 3.078661 3.973575 16 H 3.477486 2.184580 2.792644 3.739934 4.443469 17 H 2.139971 1.096042 2.137466 3.490649 4.290245 6 7 8 9 10 6 H 0.000000 7 H 1.764296 0.000000 8 H 4.203688 3.840104 0.000000 9 H 3.701261 2.668977 1.764533 0.000000 10 H 2.761526 2.426396 1.761838 1.766379 0.000000 11 H 2.569330 3.077037 4.314267 3.831761 3.805637 12 H 3.070729 2.479571 3.860779 2.767544 3.465158 13 C 3.085133 3.861475 2.776716 3.483324 2.761979 14 H 4.027990 4.672765 2.547357 3.762959 3.047896 15 H 2.500475 3.617681 3.194512 3.808488 2.612731 16 H 3.525166 4.484725 3.760329 4.338567 3.791165 17 H 3.903271 3.787828 2.447841 2.526161 3.063139 11 12 13 14 15 11 H 0.000000 12 H 1.747765 0.000000 13 C 2.643512 3.448623 0.000000 14 H 3.674172 4.289479 1.093305 0.000000 15 H 2.955562 3.866963 1.094103 1.762316 0.000000 16 H 2.442450 3.655261 1.093147 1.766308 1.766336 17 H 2.540177 2.323840 2.134953 2.492247 3.061063 16 17 16 H 0.000000 17 H 2.472710 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1495309 3.6835432 2.9678071 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5997278466 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 3.22D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000106 0.000025 -0.000121 Rot= 1.000000 -0.000003 0.000017 -0.000011 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.830820711 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312597 -0.000058860 -0.002722873 2 6 -0.000719001 0.000927132 0.004605447 3 6 0.001040232 -0.002822585 -0.003804740 4 6 -0.000637554 0.001947952 0.001912512 5 1 0.000001719 0.000001747 0.000000361 6 1 -0.000000071 0.000001427 -0.000000708 7 1 0.000002192 0.000004600 -0.000001048 8 1 0.000002563 0.000001393 0.000002218 9 1 0.000001761 -0.000002866 0.000002645 10 1 0.000001909 -0.000001535 0.000002657 11 1 -0.000004811 0.000001368 -0.000003767 12 1 -0.000000844 -0.000003769 -0.000001555 13 6 0.000000405 0.000002566 0.000004830 14 1 -0.000000691 0.000000405 0.000002339 15 1 0.000001425 -0.000000160 0.000000050 16 1 -0.000001258 -0.000001254 0.000000407 17 1 -0.000000572 0.000002440 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.004605447 RMS 0.001098001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002413916 RMS 0.000463293 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 80 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.16D-08 DEPred=-7.67D-08 R= 9.33D-01 Trust test= 9.33D-01 RLast= 4.39D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00212 0.00267 0.00338 0.01529 0.03570 Eigenvalues --- 0.03958 0.04237 0.04413 0.04662 0.04703 Eigenvalues --- 0.04907 0.04996 0.05094 0.05380 0.07776 Eigenvalues --- 0.10685 0.12053 0.12364 0.12396 0.12708 Eigenvalues --- 0.14220 0.14494 0.15076 0.15653 0.16013 Eigenvalues --- 0.17813 0.18293 0.22700 0.27620 0.28476 Eigenvalues --- 0.29024 0.30319 0.32721 0.33269 0.33627 Eigenvalues --- 0.33836 0.34019 0.34187 0.34241 0.34508 Eigenvalues --- 0.34615 0.34840 0.34925 0.353601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.99423008D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79850 0.18572 0.01578 Iteration 1 RMS(Cart)= 0.00010449 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89787 -0.00000 -0.00002 0.00001 -0.00001 2.89786 R2 2.06549 -0.00000 -0.00001 -0.00000 -0.00001 2.06548 R3 2.06718 0.00000 0.00001 -0.00000 0.00000 2.06718 R4 2.06471 0.00000 -0.00000 0.00001 0.00001 2.06472 R5 2.92300 -0.00000 0.00000 -0.00001 -0.00000 2.92300 R6 2.90196 0.00001 0.00000 0.00003 0.00003 2.90198 R7 2.07122 0.00000 0.00000 -0.00000 -0.00000 2.07122 R8 2.89507 -0.00000 0.00001 -0.00001 -0.00001 2.89506 R9 2.06893 0.00000 0.00001 -0.00001 -0.00000 2.06892 R10 2.07122 0.00000 0.00000 0.00000 0.00000 2.07122 R11 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R12 2.06636 0.00000 0.00000 -0.00000 0.00000 2.06636 R13 2.06260 -0.00000 -0.00001 -0.00000 -0.00001 2.06259 R14 2.06605 0.00000 -0.00001 0.00001 0.00000 2.06605 R15 2.06755 -0.00000 -0.00000 -0.00000 -0.00000 2.06755 R16 2.06575 -0.00000 0.00000 -0.00001 -0.00000 2.06575 A1 1.93013 -0.00000 -0.00002 0.00001 -0.00001 1.93012 A2 1.95051 0.00000 -0.00000 0.00003 0.00003 1.95053 A3 1.94621 -0.00000 0.00001 -0.00002 -0.00002 1.94620 A4 1.87763 0.00000 0.00001 0.00000 0.00002 1.87765 A5 1.87510 0.00000 0.00001 -0.00000 0.00001 1.87510 A6 1.88101 -0.00000 -0.00001 -0.00001 -0.00002 1.88099 A7 1.97468 -0.00029 -0.00001 0.00005 0.00004 1.97472 A8 1.92327 0.00106 0.00001 -0.00003 -0.00002 1.92325 A9 1.88115 -0.00080 -0.00000 0.00004 0.00004 1.88119 A10 1.94529 -0.00005 0.00003 -0.00009 -0.00006 1.94523 A11 1.86244 0.00000 -0.00002 0.00002 -0.00000 1.86244 A12 1.87195 0.00002 -0.00002 0.00002 -0.00000 1.87194 A13 2.02799 0.00001 0.00008 -0.00007 0.00001 2.02801 A14 1.89439 0.00003 0.00000 -0.00004 -0.00004 1.89435 A15 1.89094 -0.00003 -0.00003 0.00002 -0.00001 1.89093 A16 1.91182 -0.00096 0.00003 0.00001 0.00005 1.91186 A17 1.88316 0.00097 -0.00006 0.00003 -0.00003 1.88313 A18 1.84711 -0.00001 -0.00003 0.00005 0.00002 1.84712 A19 1.92615 0.00000 -0.00004 0.00005 0.00001 1.92616 A20 1.95753 -0.00000 0.00004 -0.00004 -0.00000 1.95753 A21 1.95068 -0.00000 -0.00000 -0.00001 -0.00001 1.95067 A22 1.87147 -0.00000 -0.00002 0.00001 -0.00001 1.87146 A23 1.87442 -0.00000 0.00001 -0.00001 -0.00000 1.87442 A24 1.87972 0.00000 0.00001 -0.00000 0.00001 1.87973 A25 1.94031 0.00000 0.00001 0.00001 0.00002 1.94033 A26 1.94343 -0.00000 -0.00000 -0.00001 -0.00002 1.94341 A27 1.94243 0.00000 -0.00000 0.00000 0.00000 1.94243 A28 1.87359 -0.00000 0.00002 -0.00002 -0.00000 1.87359 A29 1.88096 -0.00000 -0.00000 -0.00000 -0.00000 1.88096 A30 1.88001 0.00000 -0.00002 0.00002 0.00000 1.88001 D1 -3.01868 0.00041 0.00012 -0.00011 0.00002 -3.01867 D2 1.07366 -0.00014 0.00008 0.00000 0.00008 1.07374 D3 -0.96376 -0.00028 0.00009 -0.00002 0.00007 -0.96369 D4 -0.92740 0.00041 0.00013 -0.00008 0.00005 -0.92735 D5 -3.11824 -0.00013 0.00008 0.00003 0.00011 -3.11813 D6 1.12753 -0.00028 0.00010 0.00000 0.00010 1.12763 D7 1.17924 0.00041 0.00012 -0.00009 0.00003 1.17926 D8 -1.01161 -0.00014 0.00007 0.00002 0.00009 -1.01152 D9 -3.04903 -0.00028 0.00009 -0.00001 0.00008 -3.04895 D10 -0.76795 -0.00241 0.00000 0.00000 -0.00000 -0.76795 D11 -2.93087 -0.00116 -0.00010 0.00006 -0.00004 -2.93092 D12 1.35430 -0.00116 -0.00005 0.00001 -0.00004 1.35426 D13 1.41101 -0.00126 0.00004 -0.00008 -0.00004 1.41097 D14 -0.75191 -0.00001 -0.00007 -0.00002 -0.00008 -0.75200 D15 -2.74992 -0.00001 -0.00001 -0.00007 -0.00008 -2.75000 D16 -2.83377 -0.00127 0.00002 -0.00010 -0.00007 -2.83385 D17 1.28649 -0.00001 -0.00008 -0.00003 -0.00012 1.28637 D18 -0.71152 -0.00001 -0.00003 -0.00009 -0.00011 -0.71164 D19 -0.96611 0.00025 -0.00002 0.00002 0.00000 -0.96611 D20 1.12221 0.00025 0.00001 -0.00001 0.00000 1.12221 D21 -3.06310 0.00025 -0.00002 0.00001 -0.00001 -3.06310 D22 3.10964 -0.00013 -0.00004 0.00005 0.00001 3.10965 D23 -1.08522 -0.00013 -0.00001 0.00002 0.00001 -1.08522 D24 1.01266 -0.00013 -0.00004 0.00004 -0.00000 1.01265 D25 1.07703 -0.00012 -0.00002 0.00006 0.00004 1.07707 D26 -3.11783 -0.00012 0.00001 0.00003 0.00004 -3.11779 D27 -1.01995 -0.00012 -0.00002 0.00005 0.00003 -1.01992 D28 -3.07566 0.00049 0.00016 0.00007 0.00023 -3.07543 D29 -0.99022 0.00049 0.00013 0.00010 0.00023 -0.98999 D30 1.12285 0.00049 0.00017 0.00006 0.00023 1.12308 D31 -0.92176 -0.00025 0.00025 -0.00002 0.00023 -0.92153 D32 1.16367 -0.00025 0.00022 0.00001 0.00023 1.16390 D33 -3.00644 -0.00025 0.00026 -0.00003 0.00023 -3.00621 D34 1.08116 -0.00024 0.00019 0.00007 0.00026 1.08142 D35 -3.11659 -0.00024 0.00017 0.00009 0.00026 -3.11633 D36 -1.00352 -0.00024 0.00020 0.00006 0.00026 -1.00326 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.846868D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5468 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5356 -DE/DX = 0.0 ! ! R7 R(2,17) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,12) 1.096 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0915 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.5882 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7558 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5098 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5805 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4352 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7741 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1409 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 110.1953 -DE/DX = 0.0011 ! ! A9 A(1,2,17) 107.7817 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 111.4568 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.7099 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2546 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1955 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.5404 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3426 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.539 -DE/DX = -0.001 ! ! A17 A(4,3,12) 107.8971 -DE/DX = 0.001 ! ! A18 A(11,3,12) 105.8314 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3601 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.158 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.766 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2274 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3965 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.7003 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.1716 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.3502 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2932 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3488 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7712 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7164 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -172.9579 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) 61.5162 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -55.2194 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -53.1359 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) -178.6619 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 64.6026 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 67.5652 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -57.9607 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -174.6963 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -44.0002 -DE/DX = -0.0024 ! ! D11 D(1,2,3,11) -167.9267 -DE/DX = -0.0012 ! ! D12 D(1,2,3,12) 77.5957 -DE/DX = -0.0012 ! ! D13 D(13,2,3,4) 80.8451 -DE/DX = -0.0013 ! ! D14 D(13,2,3,11) -43.0814 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -157.559 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -162.3631 -DE/DX = -0.0013 ! ! D17 D(17,2,3,11) 73.7104 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -40.7672 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.3541 -DE/DX = 0.0003 ! ! D20 D(1,2,13,15) 64.2977 -DE/DX = 0.0003 ! ! D21 D(1,2,13,16) -175.5025 -DE/DX = 0.0003 ! ! D22 D(3,2,13,14) 178.1694 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -62.1788 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 58.021 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 61.7094 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -178.6387 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -58.4389 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -176.2222 -DE/DX = 0.0005 ! ! D29 D(2,3,4,6) -56.7357 -DE/DX = 0.0005 ! ! D30 D(2,3,4,7) 64.3344 -DE/DX = 0.0005 ! ! D31 D(11,3,4,5) -52.813 -DE/DX = -0.0003 ! ! D32 D(11,3,4,6) 66.6734 -DE/DX = -0.0003 ! ! D33 D(11,3,4,7) -172.2564 -DE/DX = -0.0003 ! ! D34 D(12,3,4,5) 61.946 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) -178.5675 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -57.4974 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00944526 RMS(Int)= 0.00630570 Iteration 2 RMS(Cart)= 0.00004952 RMS(Int)= 0.00630562 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00630562 Iteration 1 RMS(Cart)= 0.00631086 RMS(Int)= 0.00421759 Iteration 2 RMS(Cart)= 0.00421806 RMS(Int)= 0.00466127 Iteration 3 RMS(Cart)= 0.00281978 RMS(Int)= 0.00536284 Iteration 4 RMS(Cart)= 0.00188529 RMS(Int)= 0.00595240 Iteration 5 RMS(Cart)= 0.00126062 RMS(Int)= 0.00638536 Iteration 6 RMS(Cart)= 0.00084299 RMS(Int)= 0.00668873 Iteration 7 RMS(Cart)= 0.00056374 RMS(Int)= 0.00689695 Iteration 8 RMS(Cart)= 0.00037701 RMS(Int)= 0.00703837 Iteration 9 RMS(Cart)= 0.00025214 RMS(Int)= 0.00713386 Iteration 10 RMS(Cart)= 0.00016863 RMS(Int)= 0.00719811 Iteration 11 RMS(Cart)= 0.00011278 RMS(Int)= 0.00724125 Iteration 12 RMS(Cart)= 0.00007543 RMS(Int)= 0.00727018 Iteration 13 RMS(Cart)= 0.00005045 RMS(Int)= 0.00728956 Iteration 14 RMS(Cart)= 0.00003374 RMS(Int)= 0.00730254 Iteration 15 RMS(Cart)= 0.00002256 RMS(Int)= 0.00731122 Iteration 16 RMS(Cart)= 0.00001509 RMS(Int)= 0.00731703 Iteration 17 RMS(Cart)= 0.00001009 RMS(Int)= 0.00732092 Iteration 18 RMS(Cart)= 0.00000675 RMS(Int)= 0.00732352 Iteration 19 RMS(Cart)= 0.00000451 RMS(Int)= 0.00732526 Iteration 20 RMS(Cart)= 0.00000302 RMS(Int)= 0.00732643 Iteration 21 RMS(Cart)= 0.00000202 RMS(Int)= 0.00732720 Iteration 22 RMS(Cart)= 0.00000135 RMS(Int)= 0.00732772 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00732807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165312 -1.552311 0.686150 2 6 0 0.136784 -0.049211 0.652876 3 6 0 1.634848 0.286305 0.842136 4 6 0 2.388618 -0.550607 1.880699 5 1 0 3.419553 -0.201075 1.974897 6 1 0 1.932704 -0.485500 2.872506 7 1 0 2.425780 -1.605061 1.601090 8 1 0 -1.213003 -1.739361 0.437119 9 1 0 0.448559 -2.105274 -0.030852 10 1 0 0.016298 -1.975606 1.676949 11 1 0 1.726477 1.356255 1.055379 12 1 0 2.148237 0.126265 -0.112932 13 6 0 -0.733819 0.644826 1.710553 14 1 0 -1.793756 0.426830 1.554489 15 1 0 -0.477048 0.309922 2.719995 16 1 0 -0.608130 1.730244 1.678149 17 1 0 -0.155357 0.353740 -0.323647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533519 0.000000 3 C 2.577871 1.546798 0.000000 4 C 2.992143 2.613370 1.532059 0.000000 5 H 4.042025 3.542227 2.169299 1.092644 0.000000 6 H 3.212462 2.888327 2.192442 1.093516 1.759920 7 H 2.748392 2.925625 2.186058 1.091529 1.760253 8 H 1.093005 2.173726 3.518184 4.058169 5.117778 9 H 1.093936 2.189083 2.808743 3.136056 4.059040 10 H 1.092632 2.185004 2.903938 2.774894 3.849659 11 H 3.489263 2.159738 1.094834 2.180758 2.477357 12 H 2.967939 2.159444 1.096055 2.119081 2.466258 13 C 2.489983 1.535681 2.548189 3.347779 4.246872 14 H 2.706075 2.183232 3.504642 4.307441 5.267788 15 H 2.775179 2.186034 2.826130 3.107566 3.999973 16 H 3.457646 2.184614 2.795501 3.771445 4.476637 17 H 2.157040 1.096045 2.137388 3.485512 4.286152 6 7 8 9 10 6 H 0.000000 7 H 1.764381 0.000000 8 H 4.171181 3.822775 0.000000 9 H 3.640857 2.612059 1.764561 0.000000 10 H 2.705990 2.438988 1.761866 1.766423 0.000000 11 H 2.595485 3.091314 4.313425 3.846447 3.796362 12 H 3.055086 2.452018 3.883433 2.806316 3.488080 13 C 3.120595 3.880340 2.745104 3.463171 2.725888 14 H 4.056602 4.683507 2.505628 3.735348 3.010480 15 H 2.542215 3.653152 3.154792 3.775854 2.560268 16 H 3.576568 4.509413 3.734191 4.329950 3.758089 17 H 3.908927 3.768791 2.465453 2.548959 3.075338 11 12 13 14 15 11 H 0.000000 12 H 1.748058 0.000000 13 C 2.643566 3.449674 0.000000 14 H 3.674913 4.290680 1.093318 0.000000 15 H 2.953182 3.866694 1.094104 1.762325 0.000000 16 H 2.445015 3.657633 1.093151 1.766321 1.766334 17 H 2.539301 2.324369 2.134788 2.493409 3.060908 16 17 16 H 0.000000 17 H 2.471225 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2299842 3.6670899 2.9685241 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.7187760330 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.89D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000388 0.001261 -0.000569 Rot= 1.000000 0.000503 -0.000257 0.000144 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.829997032 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001983316 -0.000819823 -0.006290552 2 6 -0.002822266 0.000692153 0.008549428 3 6 0.002047415 -0.006311894 -0.006772227 4 6 -0.001186639 0.004121388 0.004421084 5 1 0.000008626 0.000053523 0.000041213 6 1 0.000242439 -0.000235605 0.000351259 7 1 -0.000230940 0.000391686 -0.000300381 8 1 0.000121757 0.000126844 -0.000086941 9 1 -0.000175856 -0.000593999 -0.000017212 10 1 0.000103955 0.000442548 -0.000150973 11 1 0.000972570 -0.000841114 0.001638145 12 1 -0.001144188 0.001442805 -0.001327476 13 6 0.000468185 0.002945422 -0.000039987 14 1 0.000105952 0.000039194 -0.000075950 15 1 0.000170632 -0.000018640 -0.000069254 16 1 -0.000241354 0.000288947 0.000321022 17 1 -0.000423604 -0.001723435 -0.000191197 ------------------------------------------------------------------- Cartesian Forces: Max 0.008549428 RMS 0.002328889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005400216 RMS 0.001244951 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 81 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.00267 0.00338 0.01528 0.03579 Eigenvalues --- 0.03936 0.04217 0.04418 0.04663 0.04702 Eigenvalues --- 0.04909 0.04998 0.05093 0.05385 0.07777 Eigenvalues --- 0.10697 0.12053 0.12367 0.12393 0.12720 Eigenvalues --- 0.14221 0.14484 0.15078 0.15655 0.16009 Eigenvalues --- 0.17813 0.18297 0.22676 0.27623 0.28484 Eigenvalues --- 0.29018 0.30311 0.32721 0.33268 0.33625 Eigenvalues --- 0.33830 0.34020 0.34187 0.34243 0.34506 Eigenvalues --- 0.34616 0.34841 0.34927 0.353601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.20759349D-04 EMin= 2.12247365D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02108753 RMS(Int)= 0.00027088 Iteration 2 RMS(Cart)= 0.00029800 RMS(Int)= 0.00005872 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005872 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89793 0.00028 0.00000 -0.00005 -0.00005 2.89788 R2 2.06548 -0.00012 0.00000 -0.00009 -0.00009 2.06539 R3 2.06724 0.00021 0.00000 -0.00008 -0.00008 2.06716 R4 2.06478 -0.00029 0.00000 -0.00019 -0.00019 2.06459 R5 2.92303 0.00015 0.00000 0.00285 0.00285 2.92588 R6 2.90202 0.00128 0.00000 0.00104 0.00104 2.90306 R7 2.07122 -0.00035 0.00000 -0.00053 -0.00053 2.07069 R8 2.89517 0.00012 0.00000 -0.00008 -0.00008 2.89509 R9 2.06894 -0.00042 0.00000 -0.00044 -0.00044 2.06850 R10 2.07124 0.00041 0.00000 0.00011 0.00011 2.07135 R11 2.06480 0.00003 0.00000 0.00006 0.00006 2.06486 R12 2.06645 0.00020 0.00000 0.00027 0.00027 2.06671 R13 2.06269 -0.00031 0.00000 -0.00042 -0.00042 2.06227 R14 2.06607 -0.00010 0.00000 0.00003 0.00003 2.06610 R15 2.06756 -0.00002 0.00000 0.00038 0.00038 2.06794 R16 2.06576 0.00025 0.00000 -0.00012 -0.00012 2.06563 A1 1.93010 -0.00023 0.00000 -0.00125 -0.00125 1.92886 A2 1.95054 0.00098 0.00000 0.00192 0.00192 1.95246 A3 1.94621 -0.00067 0.00000 -0.00047 -0.00047 1.94573 A4 1.87764 -0.00030 0.00000 -0.00061 -0.00061 1.87703 A5 1.87510 0.00033 0.00000 0.00058 0.00058 1.87568 A6 1.88100 -0.00011 0.00000 -0.00020 -0.00020 1.88080 A7 1.98312 -0.00138 0.00000 -0.00491 -0.00499 1.97814 A8 1.89268 0.00492 0.00000 0.02640 0.02644 1.91912 A9 1.90411 -0.00255 0.00000 -0.02049 -0.02052 1.88359 A10 1.94631 -0.00203 0.00000 -0.00626 -0.00630 1.94001 A11 1.86232 0.00129 0.00000 0.00368 0.00358 1.86590 A12 1.87169 -0.00037 0.00000 0.00060 0.00073 1.87242 A13 2.02745 0.00077 0.00000 0.00202 0.00187 2.02933 A14 1.89322 0.00100 0.00000 0.00239 0.00225 1.89547 A15 1.89162 -0.00140 0.00000 -0.00053 -0.00071 1.89091 A16 1.93975 -0.00338 0.00000 -0.02580 -0.02575 1.91400 A17 1.85509 0.00301 0.00000 0.02407 0.02408 1.87917 A18 1.84753 -0.00001 0.00000 -0.00145 -0.00128 1.84625 A19 1.92613 -0.00002 0.00000 -0.00049 -0.00049 1.92564 A20 1.95755 0.00078 0.00000 0.00072 0.00072 1.95827 A21 1.95068 -0.00078 0.00000 -0.00037 -0.00037 1.95031 A22 1.87144 -0.00027 0.00000 -0.00023 -0.00023 1.87122 A23 1.87443 0.00027 0.00000 0.00049 0.00049 1.87492 A24 1.87974 0.00001 0.00000 -0.00011 -0.00011 1.87962 A25 1.94033 -0.00015 0.00000 0.00151 0.00151 1.94184 A26 1.94341 -0.00032 0.00000 -0.00186 -0.00186 1.94155 A27 1.94244 0.00067 0.00000 -0.00004 -0.00004 1.94240 A28 1.87359 0.00018 0.00000 0.00049 0.00049 1.87407 A29 1.88096 -0.00022 0.00000 0.00023 0.00023 1.88119 A30 1.88000 -0.00018 0.00000 -0.00030 -0.00030 1.87970 D1 -3.03083 0.00028 0.00000 0.00385 0.00381 -3.02702 D2 1.07768 0.00016 0.00000 -0.00464 -0.00471 1.07296 D3 -0.95549 -0.00073 0.00000 -0.00878 -0.00867 -0.96416 D4 -0.93953 0.00039 0.00000 0.00350 0.00346 -0.93606 D5 -3.11420 0.00026 0.00000 -0.00499 -0.00506 -3.11926 D6 1.13582 -0.00062 0.00000 -0.00913 -0.00902 1.12680 D7 1.16710 0.00046 0.00000 0.00425 0.00422 1.17132 D8 -1.00757 0.00034 0.00000 -0.00423 -0.00431 -1.01188 D9 -3.04074 -0.00055 0.00000 -0.00837 -0.00826 -3.04900 D10 -0.69814 -0.00540 0.00000 0.00000 -0.00000 -0.69814 D11 -2.89724 -0.00226 0.00000 0.03136 0.03138 -2.86586 D12 1.38769 -0.00204 0.00000 0.03210 0.03209 1.41978 D13 1.44736 -0.00150 0.00000 0.02645 0.02641 1.47378 D14 -0.75174 0.00164 0.00000 0.05781 0.05780 -0.69394 D15 -2.75000 0.00186 0.00000 0.05855 0.05850 -2.69149 D16 -2.79725 -0.00226 0.00000 0.02599 0.02603 -2.77123 D17 1.28683 0.00087 0.00000 0.05735 0.05741 1.34424 D18 -0.71143 0.00109 0.00000 0.05810 0.05812 -0.65331 D19 -0.97340 0.00040 0.00000 0.01524 0.01521 -0.95819 D20 1.11492 0.00031 0.00000 0.01562 0.01559 1.13051 D21 -3.07041 0.00032 0.00000 0.01395 0.01393 -3.05648 D22 3.11343 0.00001 0.00000 0.00668 0.00666 3.12009 D23 -1.08143 -0.00008 0.00000 0.00706 0.00704 -1.07439 D24 1.01643 -0.00007 0.00000 0.00540 0.00538 1.02181 D25 1.08057 -0.00023 0.00000 0.00529 0.00534 1.08591 D26 -3.11430 -0.00032 0.00000 0.00567 0.00572 -3.10858 D27 -1.01644 -0.00031 0.00000 0.00401 0.00406 -1.01238 D28 -3.08955 0.00052 0.00000 0.01462 0.01462 -3.07492 D29 -1.00414 0.00068 0.00000 0.01447 0.01448 -0.98966 D30 1.10896 0.00069 0.00000 0.01457 0.01458 1.12354 D31 -0.91410 -0.00041 0.00000 -0.00276 -0.00266 -0.91676 D32 1.17131 -0.00025 0.00000 -0.00291 -0.00281 1.16850 D33 -2.99877 -0.00023 0.00000 -0.00281 -0.00271 -3.00148 D34 1.08812 -0.00042 0.00000 -0.00389 -0.00399 1.08413 D35 -3.10966 -0.00026 0.00000 -0.00403 -0.00414 -3.11380 D36 -0.99656 -0.00024 0.00000 -0.00393 -0.00404 -1.00060 Item Value Threshold Converged? Maximum Force 0.002559 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.082025 0.001800 NO RMS Displacement 0.021086 0.001200 NO Predicted change in Energy=-2.658156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161381 -1.561553 0.685963 2 6 0 0.130206 -0.056257 0.660292 3 6 0 1.629659 0.281354 0.847149 4 6 0 2.390740 -0.559176 1.877360 5 1 0 3.416563 -0.196987 1.979589 6 1 0 1.931101 -0.513531 2.868690 7 1 0 2.442553 -1.608979 1.583789 8 1 0 -1.207822 -1.753331 0.435489 9 1 0 0.455400 -2.108364 -0.033189 10 1 0 0.022588 -1.987920 1.674900 11 1 0 1.719864 1.342814 1.098785 12 1 0 2.133486 0.160081 -0.118725 13 6 0 -0.734629 0.663284 1.706395 14 1 0 -1.795885 0.443237 1.562557 15 1 0 -0.470789 0.351101 2.721500 16 1 0 -0.607627 1.747425 1.648559 17 1 0 -0.162595 0.327182 -0.323545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533491 0.000000 3 C 2.574900 1.548308 0.000000 4 C 2.989567 2.616142 1.532015 0.000000 5 H 4.041929 3.544079 2.168930 1.092677 0.000000 6 H 3.200176 2.886060 2.193020 1.093658 1.759914 7 H 2.754780 2.934406 2.185588 1.091309 1.760419 8 H 1.092957 2.172766 3.515780 4.056433 5.117752 9 H 1.093892 2.190390 2.804395 3.129812 4.058710 10 H 1.092534 2.184567 2.901285 2.773166 3.849590 11 H 3.484946 2.162566 1.094602 2.161902 2.454708 12 H 2.979590 2.160278 1.096111 2.137256 2.485298 13 C 2.513920 1.536232 2.544412 3.360293 4.248187 14 H 2.731154 2.184812 3.503194 4.316453 5.268151 15 H 2.810230 2.185341 2.816015 3.119219 3.995289 16 H 3.474918 2.185026 2.792324 3.789850 4.481565 17 H 2.141594 1.095762 2.141214 3.485561 4.288304 6 7 8 9 10 6 H 0.000000 7 H 1.764245 0.000000 8 H 4.160578 3.829448 0.000000 9 H 3.625202 2.610130 1.764090 0.000000 10 H 2.690982 2.451148 1.762124 1.766182 0.000000 11 H 2.573558 3.077432 4.312473 3.845889 3.782386 12 H 3.069097 2.474601 3.890069 2.822965 3.505266 13 C 3.137186 3.908029 2.771126 3.482004 2.757400 14 H 4.063473 4.709182 2.537914 3.758371 3.038090 15 H 2.557015 3.691051 3.193383 3.807244 2.609562 16 H 3.611894 4.535773 3.753273 4.338826 3.788228 17 H 3.909057 3.764763 2.448911 2.529449 3.063948 11 12 13 14 15 11 H 0.000000 12 H 1.747075 0.000000 13 C 2.618299 3.436620 0.000000 14 H 3.658526 4.283321 1.093332 0.000000 15 H 2.900976 3.858188 1.094307 1.762816 0.000000 16 H 2.425526 3.627210 1.093085 1.766425 1.766253 17 H 2.568693 2.311247 2.135613 2.497696 3.060696 16 17 16 H 0.000000 17 H 2.470695 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1922349 3.6762173 2.9517937 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5641047880 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.96D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001187 -0.003808 0.000632 Rot= 1.000000 0.000605 -0.000069 0.000589 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.830263921 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470649 -0.000146390 -0.003244933 2 6 -0.001045195 0.001270800 0.005779584 3 6 0.001429655 -0.003362193 -0.004902259 4 6 -0.000795732 0.002284251 0.002439909 5 1 -0.000006196 -0.000001010 -0.000015798 6 1 0.000004416 0.000005677 -0.000012507 7 1 -0.000004344 -0.000031215 0.000002027 8 1 -0.000020873 -0.000008907 0.000001435 9 1 -0.000008796 0.000025351 -0.000010785 10 1 -0.000009468 0.000004977 -0.000013778 11 1 0.000028671 -0.000035684 0.000070618 12 1 -0.000011028 0.000083099 0.000013096 13 6 -0.000042711 -0.000014275 -0.000058391 14 1 -0.000007462 -0.000008571 -0.000009653 15 1 0.000003990 0.000002125 -0.000010190 16 1 -0.000002013 0.000006541 -0.000005924 17 1 0.000016436 -0.000074576 -0.000022453 ------------------------------------------------------------------- Cartesian Forces: Max 0.005779584 RMS 0.001372686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002924870 RMS 0.000561761 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 81 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-04 DEPred=-2.66D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.0735D+00 4.3695D-01 Trust test= 1.00D+00 RLast= 1.46D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00268 0.00338 0.01501 0.03572 Eigenvalues --- 0.03951 0.04228 0.04413 0.04661 0.04704 Eigenvalues --- 0.04905 0.04997 0.05094 0.05383 0.07779 Eigenvalues --- 0.10656 0.12052 0.12364 0.12402 0.12744 Eigenvalues --- 0.14223 0.14498 0.15105 0.15656 0.16004 Eigenvalues --- 0.17870 0.18294 0.22767 0.27627 0.28510 Eigenvalues --- 0.29073 0.30306 0.32723 0.33268 0.33626 Eigenvalues --- 0.33834 0.34019 0.34188 0.34241 0.34512 Eigenvalues --- 0.34616 0.34841 0.34932 0.353621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.46446898D-07 EMin= 2.12233752D-03 Quartic linear search produced a step of 0.03035. Iteration 1 RMS(Cart)= 0.00123394 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89788 -0.00002 -0.00000 0.00005 0.00005 2.89793 R2 2.06539 0.00002 -0.00000 0.00005 0.00005 2.06544 R3 2.06716 -0.00001 -0.00000 -0.00003 -0.00004 2.06712 R4 2.06459 -0.00002 -0.00001 -0.00002 -0.00003 2.06456 R5 2.92588 0.00010 0.00009 0.00021 0.00030 2.92618 R6 2.90306 -0.00004 0.00003 -0.00038 -0.00035 2.90271 R7 2.07069 -0.00001 -0.00002 0.00004 0.00002 2.07071 R8 2.89509 -0.00001 -0.00000 -0.00000 -0.00000 2.89508 R9 2.06850 -0.00002 -0.00001 0.00003 0.00002 2.06852 R10 2.07135 -0.00003 0.00000 -0.00014 -0.00014 2.07121 R11 2.06486 -0.00001 0.00000 -0.00002 -0.00002 2.06484 R12 2.06671 -0.00001 0.00001 -0.00005 -0.00004 2.06667 R13 2.06227 0.00003 -0.00001 0.00010 0.00009 2.06236 R14 2.06610 0.00001 0.00000 0.00000 0.00000 2.06610 R15 2.06794 -0.00001 0.00001 -0.00001 0.00000 2.06795 R16 2.06563 0.00001 -0.00000 0.00003 0.00002 2.06566 A1 1.92886 0.00001 -0.00004 -0.00001 -0.00005 1.92880 A2 1.95246 -0.00003 0.00006 -0.00038 -0.00032 1.95214 A3 1.94573 0.00001 -0.00001 0.00033 0.00031 1.94605 A4 1.87703 0.00001 -0.00002 0.00003 0.00001 1.87704 A5 1.87568 -0.00001 0.00002 -0.00008 -0.00006 1.87562 A6 1.88080 0.00002 -0.00001 0.00013 0.00012 1.88092 A7 1.97814 -0.00040 -0.00015 0.00001 -0.00015 1.97799 A8 1.91912 0.00126 0.00080 -0.00027 0.00053 1.91966 A9 1.88359 -0.00096 -0.00062 -0.00046 -0.00109 1.88250 A10 1.94001 0.00005 -0.00019 0.00108 0.00089 1.94090 A11 1.86590 -0.00001 0.00011 -0.00048 -0.00038 1.86552 A12 1.87242 -0.00000 0.00002 0.00007 0.00010 1.87252 A13 2.02933 0.00002 0.00006 -0.00004 0.00001 2.02934 A14 1.89547 0.00007 0.00007 -0.00019 -0.00012 1.89535 A15 1.89091 -0.00003 -0.00002 0.00044 0.00041 1.89132 A16 1.91400 -0.00121 -0.00078 -0.00042 -0.00120 1.91280 A17 1.87917 0.00119 0.00073 0.00031 0.00104 1.88021 A18 1.84625 -0.00002 -0.00004 -0.00009 -0.00013 1.84612 A19 1.92564 -0.00001 -0.00001 -0.00005 -0.00007 1.92557 A20 1.95827 -0.00001 0.00002 -0.00032 -0.00030 1.95797 A21 1.95031 0.00001 -0.00001 0.00034 0.00033 1.95064 A22 1.87122 0.00001 -0.00001 0.00010 0.00009 1.87131 A23 1.87492 0.00000 0.00001 -0.00003 -0.00001 1.87491 A24 1.87962 -0.00000 -0.00000 -0.00003 -0.00003 1.87959 A25 1.94184 -0.00001 0.00005 -0.00017 -0.00013 1.94171 A26 1.94155 -0.00000 -0.00006 0.00008 0.00003 1.94158 A27 1.94240 0.00000 -0.00000 -0.00001 -0.00002 1.94238 A28 1.87407 0.00001 0.00001 0.00011 0.00012 1.87420 A29 1.88119 0.00001 0.00001 0.00001 0.00002 1.88121 A30 1.87970 0.00000 -0.00001 -0.00001 -0.00002 1.87968 D1 -3.02702 0.00055 0.00012 0.00006 0.00018 -3.02685 D2 1.07296 -0.00020 -0.00014 -0.00116 -0.00130 1.07166 D3 -0.96416 -0.00034 -0.00026 -0.00084 -0.00110 -0.96526 D4 -0.93606 0.00054 0.00011 -0.00017 -0.00006 -0.93613 D5 -3.11926 -0.00021 -0.00015 -0.00139 -0.00154 -3.12081 D6 1.12680 -0.00035 -0.00027 -0.00107 -0.00134 1.12546 D7 1.17132 0.00054 0.00013 -0.00004 0.00009 1.17141 D8 -1.01188 -0.00021 -0.00013 -0.00126 -0.00139 -1.01327 D9 -3.04900 -0.00034 -0.00025 -0.00094 -0.00118 -3.05018 D10 -0.69814 -0.00292 -0.00000 0.00000 0.00000 -0.69814 D11 -2.86586 -0.00138 0.00095 0.00074 0.00170 -2.86416 D12 1.41978 -0.00138 0.00097 0.00072 0.00169 1.42147 D13 1.47378 -0.00152 0.00080 0.00050 0.00130 1.47508 D14 -0.69394 0.00003 0.00175 0.00124 0.00300 -0.69094 D15 -2.69149 0.00003 0.00178 0.00122 0.00299 -2.68850 D16 -2.77123 -0.00150 0.00079 0.00088 0.00167 -2.76955 D17 1.34424 0.00005 0.00174 0.00162 0.00337 1.34761 D18 -0.65331 0.00005 0.00176 0.00160 0.00336 -0.64995 D19 -0.95819 0.00031 0.00046 0.00117 0.00163 -0.95656 D20 1.13051 0.00031 0.00047 0.00125 0.00172 1.13223 D21 -3.05648 0.00031 0.00042 0.00128 0.00170 -3.05478 D22 3.12009 -0.00014 0.00020 0.00057 0.00077 3.12086 D23 -1.07439 -0.00014 0.00021 0.00064 0.00086 -1.07353 D24 1.02181 -0.00014 0.00016 0.00068 0.00084 1.02265 D25 1.08591 -0.00016 0.00016 0.00052 0.00068 1.08659 D26 -3.10858 -0.00016 0.00017 0.00059 0.00077 -3.10781 D27 -1.01238 -0.00016 0.00012 0.00063 0.00075 -1.01163 D28 -3.07492 0.00059 0.00044 -0.00153 -0.00109 -3.07601 D29 -0.98966 0.00059 0.00044 -0.00166 -0.00122 -0.99088 D30 1.12354 0.00059 0.00044 -0.00168 -0.00124 1.12230 D31 -0.91676 -0.00030 -0.00008 -0.00216 -0.00224 -0.91900 D32 1.16850 -0.00030 -0.00009 -0.00229 -0.00237 1.16613 D33 -3.00148 -0.00030 -0.00008 -0.00231 -0.00239 -3.00387 D34 1.08413 -0.00030 -0.00012 -0.00232 -0.00244 1.08168 D35 -3.11380 -0.00031 -0.00013 -0.00245 -0.00257 -3.11637 D36 -1.00060 -0.00030 -0.00012 -0.00247 -0.00260 -1.00319 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004598 0.001800 NO RMS Displacement 0.001234 0.001200 NO Predicted change in Energy=-6.294803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161293 -1.561584 0.686268 2 6 0 0.130186 -0.056232 0.661064 3 6 0 1.629893 0.281222 0.847479 4 6 0 2.391332 -0.559778 1.877037 5 1 0 3.417524 -0.198349 1.978136 6 1 0 1.932577 -0.513326 2.868714 7 1 0 2.442063 -1.609808 1.583917 8 1 0 -1.207812 -1.753295 0.435958 9 1 0 0.455329 -2.107752 -0.033478 10 1 0 0.022926 -1.988607 1.674858 11 1 0 1.720025 1.342199 1.101218 12 1 0 2.133352 0.162119 -0.118771 13 6 0 -0.735372 0.663749 1.705995 14 1 0 -1.796383 0.442561 1.562084 15 1 0 -0.471448 0.353085 2.721548 16 1 0 -0.609306 1.747941 1.646828 17 1 0 -0.162162 0.326238 -0.323300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533519 0.000000 3 C 2.574931 1.548465 0.000000 4 C 2.989555 2.616282 1.532013 0.000000 5 H 4.041691 3.544216 2.168871 1.092667 0.000000 6 H 3.200969 2.886393 2.192787 1.093635 1.759946 7 H 2.754190 2.934285 2.185854 1.091355 1.760440 8 H 1.092982 2.172771 3.515847 4.056480 5.117607 9 H 1.093872 2.190169 2.804083 3.129601 4.057957 10 H 1.092518 2.184801 2.901555 2.773405 3.849714 11 H 3.484752 2.162621 1.094613 2.161034 2.454338 12 H 2.980711 2.160669 1.096037 2.137976 2.485167 13 C 2.514263 1.536048 2.545162 3.361927 4.250155 14 H 2.730782 2.184560 3.503720 4.317504 5.269601 15 H 2.811497 2.185200 2.816546 3.121222 3.997605 16 H 3.475104 2.184862 2.793606 3.792413 4.484771 17 H 2.140818 1.095775 2.141076 3.485232 4.287884 6 7 8 9 10 6 H 0.000000 7 H 1.764243 0.000000 8 H 4.161474 3.828836 0.000000 9 H 3.625903 2.609794 1.764100 0.000000 10 H 2.692306 2.450302 1.762090 1.766234 0.000000 11 H 2.571419 3.077123 4.312410 3.845667 3.781994 12 H 3.069464 2.476727 3.891004 2.824066 3.506654 13 C 3.139326 3.908971 2.770974 3.482062 2.758800 14 H 4.065236 4.709259 2.536998 3.757675 3.038615 15 H 2.559621 3.692655 3.194212 3.808517 2.612181 16 H 3.614900 4.537542 3.752741 4.338576 3.789762 17 H 3.909188 3.764005 2.448329 2.527765 3.063560 11 12 13 14 15 11 H 0.000000 12 H 1.746940 0.000000 13 C 2.618210 3.436710 0.000000 14 H 3.658807 4.283309 1.093334 0.000000 15 H 2.899374 3.858609 1.094310 1.762899 0.000000 16 H 2.426541 3.626892 1.093099 1.766451 1.766252 17 H 2.569835 2.310443 2.135537 2.497775 3.060633 16 17 16 H 0.000000 17 H 2.470340 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1933880 3.6749597 2.9504536 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5530166835 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.96D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000032 -0.000060 0.000156 Rot= 1.000000 0.000012 -0.000006 0.000023 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.830264597 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438346 -0.000135700 -0.003190522 2 6 -0.000966211 0.001163469 0.005497412 3 6 0.001323350 -0.003207903 -0.004664427 4 6 -0.000779501 0.002199229 0.002357007 5 1 -0.000001372 0.000002443 -0.000004474 6 1 0.000000187 0.000000006 -0.000000760 7 1 -0.000001590 -0.000004746 -0.000001461 8 1 -0.000007148 -0.000006029 -0.000000183 9 1 -0.000003627 0.000005160 -0.000001918 10 1 -0.000000200 0.000003441 0.000001383 11 1 0.000003707 -0.000001288 0.000005622 12 1 0.000002645 0.000000007 0.000012714 13 6 0.000001160 -0.000002722 -0.000006435 14 1 -0.000002318 -0.000003655 -0.000001995 15 1 -0.000007847 -0.000002087 -0.000001475 16 1 0.000001452 -0.000002012 -0.000000142 17 1 -0.000001033 -0.000007615 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.005497412 RMS 0.001311322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002845013 RMS 0.000545881 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 81 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.76D-07 DEPred=-6.29D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.09D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00216 0.00267 0.00334 0.01467 0.03563 Eigenvalues --- 0.03942 0.04222 0.04412 0.04661 0.04706 Eigenvalues --- 0.04902 0.04994 0.05091 0.05382 0.07771 Eigenvalues --- 0.10642 0.12051 0.12358 0.12396 0.12720 Eigenvalues --- 0.14098 0.14492 0.15107 0.15658 0.16000 Eigenvalues --- 0.17760 0.18294 0.22733 0.27586 0.28307 Eigenvalues --- 0.28759 0.30232 0.32722 0.33261 0.33622 Eigenvalues --- 0.33832 0.34016 0.34187 0.34242 0.34478 Eigenvalues --- 0.34615 0.34841 0.34884 0.353621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.75106698D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02154 -0.02154 Iteration 1 RMS(Cart)= 0.00030563 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89793 -0.00000 0.00000 -0.00000 -0.00000 2.89793 R2 2.06544 0.00001 0.00000 0.00002 0.00002 2.06546 R3 2.06712 -0.00000 -0.00000 -0.00001 -0.00001 2.06711 R4 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R5 2.92618 0.00003 0.00001 0.00009 0.00009 2.92627 R6 2.90271 -0.00001 -0.00001 -0.00004 -0.00005 2.90267 R7 2.07071 -0.00000 0.00000 -0.00000 -0.00000 2.07071 R8 2.89508 -0.00001 -0.00000 -0.00004 -0.00004 2.89505 R9 2.06852 0.00000 0.00000 0.00001 0.00001 2.06853 R10 2.07121 -0.00001 -0.00000 -0.00003 -0.00003 2.07118 R11 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R12 2.06667 -0.00000 -0.00000 -0.00000 -0.00000 2.06667 R13 2.06236 0.00001 0.00000 0.00001 0.00002 2.06238 R14 2.06610 0.00000 0.00000 0.00001 0.00001 2.06611 R15 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R16 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06565 A1 1.92880 0.00001 -0.00000 0.00004 0.00004 1.92884 A2 1.95214 -0.00001 -0.00001 -0.00003 -0.00004 1.95210 A3 1.94605 -0.00000 0.00001 -0.00002 -0.00002 1.94603 A4 1.87704 -0.00000 0.00000 -0.00002 -0.00002 1.87702 A5 1.87562 -0.00000 -0.00000 -0.00001 -0.00001 1.87561 A6 1.88092 0.00001 0.00000 0.00004 0.00004 1.88097 A7 1.97799 -0.00036 -0.00000 -0.00005 -0.00006 1.97793 A8 1.91966 0.00124 0.00001 -0.00002 -0.00001 1.91965 A9 1.88250 -0.00093 -0.00002 -0.00004 -0.00006 1.88244 A10 1.94090 -0.00002 0.00002 0.00014 0.00016 1.94106 A11 1.86552 0.00000 -0.00001 -0.00004 -0.00005 1.86547 A12 1.87252 0.00001 0.00000 0.00000 0.00001 1.87252 A13 2.02934 0.00003 0.00000 0.00007 0.00007 2.02941 A14 1.89535 0.00004 -0.00000 -0.00001 -0.00001 1.89534 A15 1.89132 -0.00003 0.00001 0.00002 0.00003 1.89136 A16 1.91280 -0.00114 -0.00003 -0.00007 -0.00009 1.91271 A17 1.88021 0.00113 0.00002 -0.00003 -0.00001 1.88019 A18 1.84612 -0.00001 -0.00000 0.00001 0.00001 1.84613 A19 1.92557 -0.00001 -0.00000 -0.00004 -0.00005 1.92553 A20 1.95797 0.00000 -0.00001 0.00002 0.00001 1.95798 A21 1.95064 -0.00000 0.00001 -0.00000 0.00001 1.95064 A22 1.87131 0.00000 0.00000 0.00002 0.00003 1.87133 A23 1.87491 0.00000 -0.00000 0.00001 0.00001 1.87491 A24 1.87959 -0.00000 -0.00000 -0.00000 -0.00000 1.87959 A25 1.94171 -0.00001 -0.00000 -0.00007 -0.00008 1.94164 A26 1.94158 0.00001 0.00000 0.00004 0.00005 1.94162 A27 1.94238 -0.00000 -0.00000 0.00003 0.00003 1.94242 A28 1.87420 -0.00000 0.00000 -0.00004 -0.00004 1.87416 A29 1.88121 0.00000 0.00000 0.00001 0.00001 1.88122 A30 1.87968 -0.00000 -0.00000 0.00002 0.00002 1.87970 D1 -3.02685 0.00050 0.00000 -0.00026 -0.00025 -3.02710 D2 1.07166 -0.00017 -0.00003 -0.00039 -0.00042 1.07124 D3 -0.96526 -0.00033 -0.00002 -0.00036 -0.00038 -0.96564 D4 -0.93613 0.00050 -0.00000 -0.00027 -0.00027 -0.93640 D5 -3.12081 -0.00017 -0.00003 -0.00041 -0.00044 -3.12125 D6 1.12546 -0.00033 -0.00003 -0.00038 -0.00040 1.12506 D7 1.17141 0.00050 0.00000 -0.00026 -0.00026 1.17115 D8 -1.01327 -0.00017 -0.00003 -0.00039 -0.00042 -1.01369 D9 -3.05018 -0.00033 -0.00003 -0.00036 -0.00039 -3.05057 D10 -0.69814 -0.00285 0.00000 0.00000 -0.00000 -0.69814 D11 -2.86416 -0.00137 0.00004 0.00004 0.00008 -2.86408 D12 1.42147 -0.00137 0.00004 0.00002 0.00006 1.42153 D13 1.47508 -0.00149 0.00003 0.00004 0.00007 1.47515 D14 -0.69094 -0.00001 0.00006 0.00008 0.00015 -0.69080 D15 -2.68850 -0.00001 0.00006 0.00006 0.00013 -2.68837 D16 -2.76955 -0.00149 0.00004 0.00010 0.00014 -2.76941 D17 1.34761 -0.00001 0.00007 0.00014 0.00021 1.34782 D18 -0.64995 -0.00001 0.00007 0.00012 0.00020 -0.64975 D19 -0.95656 0.00029 0.00004 -0.00064 -0.00060 -0.95717 D20 1.13223 0.00029 0.00004 -0.00071 -0.00067 1.13155 D21 -3.05478 0.00029 0.00004 -0.00063 -0.00059 -3.05537 D22 3.12086 -0.00015 0.00002 -0.00066 -0.00064 3.12022 D23 -1.07353 -0.00015 0.00002 -0.00073 -0.00071 -1.07424 D24 1.02265 -0.00015 0.00002 -0.00065 -0.00063 1.02202 D25 1.08659 -0.00014 0.00001 -0.00069 -0.00068 1.08591 D26 -3.10781 -0.00015 0.00002 -0.00076 -0.00075 -3.10855 D27 -1.01163 -0.00014 0.00002 -0.00068 -0.00067 -1.01229 D28 -3.07601 0.00058 -0.00002 -0.00008 -0.00010 -3.07611 D29 -0.99088 0.00058 -0.00003 -0.00006 -0.00009 -0.99097 D30 1.12230 0.00058 -0.00003 -0.00006 -0.00008 1.12221 D31 -0.91900 -0.00030 -0.00005 -0.00009 -0.00014 -0.91913 D32 1.16613 -0.00029 -0.00005 -0.00007 -0.00013 1.16601 D33 -3.00387 -0.00029 -0.00005 -0.00007 -0.00012 -3.00399 D34 1.08168 -0.00028 -0.00005 -0.00013 -0.00018 1.08150 D35 -3.11637 -0.00028 -0.00006 -0.00012 -0.00017 -3.11655 D36 -1.00319 -0.00028 -0.00006 -0.00011 -0.00016 -1.00336 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.787872D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5485 -DE/DX = 0.0 ! ! R6 R(2,13) 1.536 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,12) 1.096 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0943 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.5123 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8494 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5002 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5463 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.465 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7691 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3305 -DE/DX = -0.0004 ! ! A8 A(1,2,13) 109.9883 -DE/DX = 0.0012 ! ! A9 A(1,2,17) 107.8595 -DE/DX = -0.0009 ! ! A10 A(3,2,13) 111.2052 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.8865 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2874 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2725 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.5956 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3649 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5954 -DE/DX = -0.0011 ! ! A17 A(4,3,12) 107.7278 -DE/DX = 0.0011 ! ! A18 A(11,3,12) 105.7751 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3272 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1834 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7632 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2181 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4244 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6926 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.252 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.2442 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2904 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.3836 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7854 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6977 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -173.4255 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) 61.4015 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -55.3051 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -53.6362 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) -178.8091 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 64.4843 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 67.1169 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -58.0561 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -174.7627 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -40.0002 -DE/DX = -0.0028 ! ! D11 D(1,2,3,11) -164.1043 -DE/DX = -0.0014 ! ! D12 D(1,2,3,12) 81.4442 -DE/DX = -0.0014 ! ! D13 D(13,2,3,4) 84.5159 -DE/DX = -0.0015 ! ! D14 D(13,2,3,11) -39.5882 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -154.0398 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -158.6836 -DE/DX = -0.0015 ! ! D17 D(17,2,3,11) 77.2123 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -37.2392 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.8071 -DE/DX = 0.0003 ! ! D20 D(1,2,13,15) 64.8718 -DE/DX = 0.0003 ! ! D21 D(1,2,13,16) -175.0259 -DE/DX = 0.0003 ! ! D22 D(3,2,13,14) 178.8122 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -61.5089 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 58.5934 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 62.2569 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -178.0642 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -57.9619 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -176.2425 -DE/DX = 0.0006 ! ! D29 D(2,3,4,6) -56.7735 -DE/DX = 0.0006 ! ! D30 D(2,3,4,7) 64.3028 -DE/DX = 0.0006 ! ! D31 D(11,3,4,5) -52.6546 -DE/DX = -0.0003 ! ! D32 D(11,3,4,6) 66.8145 -DE/DX = -0.0003 ! ! D33 D(11,3,4,7) -172.1093 -DE/DX = -0.0003 ! ! D34 D(12,3,4,5) 61.9759 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) -178.5551 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -57.4788 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00943067 RMS(Int)= 0.00630469 Iteration 2 RMS(Cart)= 0.00004976 RMS(Int)= 0.00630461 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00630461 Iteration 1 RMS(Cart)= 0.00629857 RMS(Int)= 0.00421558 Iteration 2 RMS(Cart)= 0.00420828 RMS(Int)= 0.00465919 Iteration 3 RMS(Cart)= 0.00281226 RMS(Int)= 0.00536037 Iteration 4 RMS(Cart)= 0.00187964 RMS(Int)= 0.00594936 Iteration 5 RMS(Cart)= 0.00125644 RMS(Int)= 0.00638176 Iteration 6 RMS(Cart)= 0.00083993 RMS(Int)= 0.00668464 Iteration 7 RMS(Cart)= 0.00056153 RMS(Int)= 0.00689245 Iteration 8 RMS(Cart)= 0.00037542 RMS(Int)= 0.00703355 Iteration 9 RMS(Cart)= 0.00025099 RMS(Int)= 0.00712879 Iteration 10 RMS(Cart)= 0.00016781 RMS(Int)= 0.00719286 Iteration 11 RMS(Cart)= 0.00011220 RMS(Int)= 0.00723586 Iteration 12 RMS(Cart)= 0.00007502 RMS(Int)= 0.00726469 Iteration 13 RMS(Cart)= 0.00005016 RMS(Int)= 0.00728400 Iteration 14 RMS(Cart)= 0.00003354 RMS(Int)= 0.00729692 Iteration 15 RMS(Cart)= 0.00002242 RMS(Int)= 0.00730557 Iteration 16 RMS(Cart)= 0.00001499 RMS(Int)= 0.00731135 Iteration 17 RMS(Cart)= 0.00001002 RMS(Int)= 0.00731522 Iteration 18 RMS(Cart)= 0.00000670 RMS(Int)= 0.00731781 Iteration 19 RMS(Cart)= 0.00000448 RMS(Int)= 0.00731954 Iteration 20 RMS(Cart)= 0.00000300 RMS(Int)= 0.00732069 Iteration 21 RMS(Cart)= 0.00000200 RMS(Int)= 0.00732147 Iteration 22 RMS(Cart)= 0.00000134 RMS(Int)= 0.00732198 Iteration 23 RMS(Cart)= 0.00000090 RMS(Int)= 0.00732233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162136 -1.552167 0.712723 2 6 0 0.137993 -0.049431 0.653603 3 6 0 1.632848 0.298021 0.860078 4 6 0 2.399498 -0.574699 1.858970 5 1 0 3.425276 -0.214525 1.968417 6 1 0 1.944031 -0.561810 2.853215 7 1 0 2.451400 -1.614491 1.531361 8 1 0 -1.207723 -1.744206 0.458739 9 1 0 0.457058 -2.118866 0.011249 10 1 0 0.011895 -1.956210 1.712785 11 1 0 1.710816 1.358466 1.120042 12 1 0 2.149675 0.187353 -0.100091 13 6 0 -0.747069 0.658652 1.690283 14 1 0 -1.804015 0.427185 1.533109 15 1 0 -0.492121 0.347582 2.708003 16 1 0 -0.631296 1.744238 1.635775 17 1 0 -0.144697 0.335289 -0.332705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533554 0.000000 3 C 2.582030 1.548530 0.000000 4 C 2.971750 2.615955 1.532050 0.000000 5 H 4.029340 3.544323 2.168852 1.092669 0.000000 6 H 3.162033 2.891815 2.192883 1.093681 1.759989 7 H 2.739457 2.927750 2.185943 1.091416 1.760499 8 H 1.092995 2.172829 3.521450 4.042330 5.107224 9 H 1.093899 2.190201 2.818570 3.093800 4.033280 10 H 1.092548 2.184851 2.904506 2.762352 3.840571 11 H 3.485060 2.161831 1.094626 2.181152 2.476574 12 H 3.005174 2.161246 1.096030 2.116851 2.463208 13 C 2.487064 1.536041 2.546233 3.383858 4.271799 14 H 2.699376 2.184512 3.504524 4.333529 5.286471 15 H 2.774721 2.185229 2.816519 3.151654 4.026035 16 H 3.455202 2.184884 2.796355 3.822695 4.516989 17 H 2.157711 1.095777 2.140978 3.479144 4.282776 6 7 8 9 10 6 H 0.000000 7 H 1.764329 0.000000 8 H 4.130996 3.815301 0.000000 9 H 3.565429 2.557838 1.764118 0.000000 10 H 2.641606 2.469994 1.762114 1.766310 0.000000 11 H 2.597255 3.091298 4.310657 3.859167 3.771572 12 H 3.053777 2.449350 3.913480 2.862865 3.528666 13 C 3.175525 3.927167 2.739092 3.461745 2.722873 14 H 4.094953 4.719851 2.494949 3.729729 3.001731 15 H 2.604404 3.728074 3.153863 3.775816 2.559679 16 H 3.665014 4.560151 3.726516 4.329800 3.756720 17 H 3.913778 3.743808 2.465909 2.550155 3.075633 11 12 13 14 15 11 H 0.000000 12 H 1.747235 0.000000 13 C 2.618418 3.437832 0.000000 14 H 3.659501 4.284452 1.093351 0.000000 15 H 2.897660 3.858776 1.094311 1.762889 0.000000 16 H 2.429051 3.629177 1.093102 1.766476 1.766264 17 H 2.569104 2.310873 2.135391 2.498609 3.060517 16 17 16 H 0.000000 17 H 2.469176 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2780927 3.6582662 2.9486617 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6650075765 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.64D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000309 0.000867 -0.000332 Rot= 1.000000 0.000532 -0.000282 0.000132 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.829355277 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002139514 -0.001013656 -0.006722715 2 6 -0.003113592 0.000969907 0.009360364 3 6 0.002366119 -0.006478184 -0.007708350 4 6 -0.001330933 0.004205989 0.004977472 5 1 0.000011670 0.000043235 0.000037238 6 1 0.000277930 -0.000244472 0.000317072 7 1 -0.000249797 0.000384925 -0.000277959 8 1 0.000124151 0.000118927 -0.000082191 9 1 -0.000200788 -0.000587936 0.000000363 10 1 0.000115074 0.000437418 -0.000155051 11 1 0.000992685 -0.000897110 0.001612544 12 1 -0.001167456 0.001504547 -0.001253514 13 6 0.000435796 0.002956753 -0.000101920 14 1 0.000109500 0.000046787 -0.000080485 15 1 0.000156723 -0.000018154 -0.000077135 16 1 -0.000239811 0.000301282 0.000317047 17 1 -0.000426784 -0.001730259 -0.000162779 ------------------------------------------------------------------- Cartesian Forces: Max 0.009360364 RMS 0.002518504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005792761 RMS 0.001310444 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 82 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00216 0.00267 0.00334 0.01466 0.03571 Eigenvalues --- 0.03922 0.04202 0.04416 0.04662 0.04706 Eigenvalues --- 0.04903 0.04996 0.05090 0.05387 0.07773 Eigenvalues --- 0.10651 0.12051 0.12361 0.12394 0.12732 Eigenvalues --- 0.14099 0.14482 0.15108 0.15660 0.15995 Eigenvalues --- 0.17761 0.18297 0.22707 0.27589 0.28309 Eigenvalues --- 0.28755 0.30227 0.32722 0.33261 0.33621 Eigenvalues --- 0.33826 0.34017 0.34187 0.34243 0.34477 Eigenvalues --- 0.34617 0.34843 0.34885 0.353621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.28444892D-04 EMin= 2.16015373D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02040179 RMS(Int)= 0.00026472 Iteration 2 RMS(Cart)= 0.00029517 RMS(Int)= 0.00006226 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006226 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89800 0.00033 0.00000 0.00003 0.00003 2.89802 R2 2.06546 -0.00012 0.00000 0.00020 0.00020 2.06566 R3 2.06717 0.00019 0.00000 -0.00026 -0.00026 2.06691 R4 2.06462 -0.00029 0.00000 -0.00021 -0.00021 2.06441 R5 2.92630 0.00023 0.00000 0.00432 0.00432 2.93062 R6 2.90270 0.00129 0.00000 0.00045 0.00045 2.90315 R7 2.07072 -0.00035 0.00000 -0.00057 -0.00057 2.07015 R8 2.89515 0.00015 0.00000 -0.00051 -0.00051 2.89465 R9 2.06854 -0.00042 0.00000 -0.00030 -0.00030 2.06825 R10 2.07120 0.00040 0.00000 -0.00034 -0.00034 2.07086 R11 2.06485 0.00003 0.00000 0.00003 0.00003 2.06487 R12 2.06676 0.00017 0.00000 0.00016 0.00016 2.06692 R13 2.06248 -0.00029 0.00000 -0.00018 -0.00018 2.06230 R14 2.06613 -0.00010 0.00000 0.00010 0.00010 2.06624 R15 2.06795 -0.00003 0.00000 0.00034 0.00034 2.06829 R16 2.06566 0.00026 0.00000 -0.00015 -0.00015 2.06552 A1 1.92883 -0.00022 0.00000 -0.00070 -0.00070 1.92813 A2 1.95211 0.00099 0.00000 0.00151 0.00151 1.95362 A3 1.94604 -0.00067 0.00000 -0.00065 -0.00065 1.94539 A4 1.87702 -0.00031 0.00000 -0.00094 -0.00094 1.87608 A5 1.87560 0.00032 0.00000 0.00038 0.00038 1.87598 A6 1.88097 -0.00011 0.00000 0.00036 0.00036 1.88134 A7 1.98630 -0.00142 0.00000 -0.00531 -0.00543 1.98087 A8 1.88907 0.00509 0.00000 0.02610 0.02615 1.91523 A9 1.90525 -0.00268 0.00000 -0.02127 -0.02130 1.88395 A10 1.94207 -0.00203 0.00000 -0.00392 -0.00397 1.93810 A11 1.86531 0.00130 0.00000 0.00317 0.00305 1.86837 A12 1.87233 -0.00039 0.00000 0.00035 0.00050 1.87283 A13 2.02883 0.00086 0.00000 0.00352 0.00337 2.03220 A14 1.89420 0.00100 0.00000 0.00249 0.00236 1.89656 A15 1.89203 -0.00143 0.00000 -0.00027 -0.00048 1.89155 A16 1.94053 -0.00357 0.00000 -0.02709 -0.02703 1.91350 A17 1.85219 0.00315 0.00000 0.02354 0.02353 1.87572 A18 1.84656 -0.00001 0.00000 -0.00155 -0.00137 1.84520 A19 1.92550 -0.00002 0.00000 -0.00126 -0.00126 1.92424 A20 1.95801 0.00080 0.00000 0.00113 0.00113 1.95914 A21 1.95065 -0.00078 0.00000 -0.00025 -0.00025 1.95040 A22 1.87132 -0.00028 0.00000 0.00007 0.00007 1.87139 A23 1.87492 0.00027 0.00000 0.00054 0.00054 1.87546 A24 1.87959 0.00001 0.00000 -0.00021 -0.00021 1.87938 A25 1.94164 -0.00015 0.00000 0.00049 0.00049 1.94213 A26 1.94163 -0.00031 0.00000 -0.00121 -0.00121 1.94041 A27 1.94242 0.00067 0.00000 0.00040 0.00040 1.94282 A28 1.87416 0.00017 0.00000 -0.00000 -0.00000 1.87416 A29 1.88122 -0.00022 0.00000 0.00040 0.00040 1.88162 A30 1.87969 -0.00018 0.00000 -0.00006 -0.00006 1.87964 D1 -3.03934 0.00036 0.00000 -0.00005 -0.00010 -3.03944 D2 1.07519 0.00011 0.00000 -0.01104 -0.01111 1.06408 D3 -0.95737 -0.00078 0.00000 -0.01436 -0.01425 -0.97162 D4 -0.94865 0.00047 0.00000 -0.00071 -0.00075 -0.94941 D5 -3.11731 0.00022 0.00000 -0.01170 -0.01177 -3.12908 D6 1.13332 -0.00067 0.00000 -0.01502 -0.01491 1.11841 D7 1.15892 0.00054 0.00000 0.00035 0.00031 1.15924 D8 -1.00973 0.00029 0.00000 -0.01063 -0.01070 -1.02044 D9 -3.04229 -0.00060 0.00000 -0.01396 -0.01384 -3.05613 D10 -0.62832 -0.00579 0.00000 0.00000 0.00000 -0.62832 D11 -2.83038 -0.00246 0.00000 0.03193 0.03196 -2.79842 D12 1.45496 -0.00223 0.00000 0.03260 0.03259 1.48755 D13 1.51150 -0.00168 0.00000 0.02753 0.02749 1.53899 D14 -0.69056 0.00165 0.00000 0.05947 0.05945 -0.63111 D15 -2.68840 0.00189 0.00000 0.06013 0.06009 -2.62832 D16 -2.73285 -0.00247 0.00000 0.02772 0.02775 -2.70510 D17 1.34828 0.00086 0.00000 0.05965 0.05971 1.40799 D18 -0.64956 0.00110 0.00000 0.06032 0.06034 -0.58922 D19 -0.96438 0.00044 0.00000 0.00642 0.00641 -0.95797 D20 1.12434 0.00034 0.00000 0.00594 0.00593 1.13027 D21 -3.06259 0.00036 0.00000 0.00532 0.00531 -3.05728 D22 3.12394 -0.00002 0.00000 -0.00283 -0.00287 3.12107 D23 -1.07053 -0.00011 0.00000 -0.00331 -0.00335 -1.07388 D24 1.02573 -0.00010 0.00000 -0.00393 -0.00397 1.02176 D25 1.08939 -0.00025 0.00000 -0.00472 -0.00467 1.08471 D26 -3.10508 -0.00034 0.00000 -0.00521 -0.00516 -3.11024 D27 -1.00882 -0.00033 0.00000 -0.00583 -0.00578 -1.01460 D28 -3.09026 0.00058 0.00000 0.00946 0.00948 -3.08078 D29 -1.00514 0.00074 0.00000 0.00944 0.00945 -0.99569 D30 1.10807 0.00076 0.00000 0.00979 0.00981 1.11788 D31 -0.91166 -0.00045 0.00000 -0.00781 -0.00771 -0.91938 D32 1.17345 -0.00029 0.00000 -0.00783 -0.00774 1.16571 D33 -2.99652 -0.00027 0.00000 -0.00748 -0.00738 -3.00390 D34 1.08818 -0.00047 0.00000 -0.00990 -0.01001 1.07816 D35 -3.10989 -0.00031 0.00000 -0.00993 -0.01004 -3.11993 D36 -0.99668 -0.00029 0.00000 -0.00957 -0.00968 -1.00636 Item Value Threshold Converged? Maximum Force 0.002563 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.084230 0.001800 NO RMS Displacement 0.020393 0.001200 NO Predicted change in Energy=-2.700601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158319 -1.561402 0.713736 2 6 0 0.131065 -0.056270 0.662134 3 6 0 1.628286 0.292803 0.865873 4 6 0 2.404059 -0.582289 1.855188 5 1 0 3.425859 -0.211731 1.967308 6 1 0 1.949664 -0.585293 2.850097 7 1 0 2.466689 -1.617762 1.516283 8 1 0 -1.203776 -1.758565 0.462704 9 1 0 0.460722 -2.120952 0.006626 10 1 0 0.022345 -1.969220 1.710963 11 1 0 1.705617 1.342868 1.164615 12 1 0 2.134613 0.221772 -0.103394 13 6 0 -0.750436 0.676811 1.684730 14 1 0 -1.808892 0.449504 1.531314 15 1 0 -0.497678 0.381962 2.708001 16 1 0 -0.627132 1.760363 1.611141 17 1 0 -0.151254 0.307782 -0.331763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533567 0.000000 3 C 2.579377 1.550817 0.000000 4 C 2.971088 2.620415 1.531782 0.000000 5 H 4.029812 3.547297 2.167713 1.092684 0.000000 6 H 3.156014 2.893847 2.193510 1.093768 1.760118 7 H 2.745528 2.936489 2.185455 1.091323 1.760782 8 H 1.093101 2.172413 3.520119 4.042167 5.107842 9 H 1.093761 2.191182 2.815622 3.092124 4.035026 10 H 1.092436 2.184317 2.899996 2.759881 3.839061 11 H 3.480278 2.165476 1.094469 2.161236 2.453635 12 H 3.017442 2.162764 1.095852 2.134282 2.478518 13 C 2.510584 1.536279 2.544859 3.400769 4.279111 14 H 2.727007 2.185112 3.504506 4.349535 5.294331 15 H 2.805159 2.184705 2.814447 3.174452 4.036736 16 H 3.472642 2.185322 2.792144 3.838710 4.521365 17 H 2.141721 1.095477 2.145069 3.479168 4.283848 6 7 8 9 10 6 H 0.000000 7 H 1.764190 0.000000 8 H 4.125579 3.821278 0.000000 9 H 3.558163 2.560501 1.763487 0.000000 10 H 2.632003 2.477144 1.762356 1.766342 0.000000 11 H 2.572589 3.077049 4.310004 3.858594 3.755240 12 H 3.067356 2.473361 3.922633 2.881384 3.543165 13 C 3.200239 3.955165 2.762231 3.480003 2.756694 14 H 4.115427 4.749148 2.526590 3.752742 3.039067 15 H 2.635385 3.769158 3.181475 3.805330 2.606254 16 H 3.698242 4.581752 3.746235 4.338491 3.787027 17 H 3.916079 3.738531 2.451279 2.527404 3.063920 11 12 13 14 15 11 H 0.000000 12 H 1.746065 0.000000 13 C 2.597373 3.424611 0.000000 14 H 3.644769 4.274970 1.093405 0.000000 15 H 2.856552 3.854680 1.094489 1.763076 0.000000 16 H 2.411515 3.596405 1.093025 1.766715 1.766310 17 H 2.599715 2.298856 2.135754 2.497780 3.060339 16 17 16 H 0.000000 17 H 2.472110 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2477811 3.6604022 2.9280260 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4684045977 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.70D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001348 -0.004254 0.000879 Rot= 1.000000 0.000681 -0.000085 0.000488 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.829628143 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494498 -0.000254366 -0.003663677 2 6 -0.001027543 0.001287385 0.006380616 3 6 0.001399729 -0.003410881 -0.005475441 4 6 -0.000941466 0.002237410 0.002872753 5 1 0.000011623 -0.000026052 0.000023418 6 1 0.000013222 0.000023913 -0.000017146 7 1 0.000013474 0.000013825 0.000028579 8 1 0.000053425 0.000052660 0.000013924 9 1 0.000029488 -0.000028041 0.000015843 10 1 -0.000002366 -0.000030802 -0.000020538 11 1 -0.000022270 -0.000053959 0.000028684 12 1 -0.000055350 0.000105598 -0.000131566 13 6 -0.000050111 0.000032384 -0.000005770 14 1 0.000006465 0.000026980 0.000000466 15 1 0.000069950 0.000024094 -0.000008734 16 1 -0.000018158 0.000024648 -0.000013603 17 1 0.000025389 -0.000024795 -0.000027808 ------------------------------------------------------------------- Cartesian Forces: Max 0.006380616 RMS 0.001501226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003272474 RMS 0.000629289 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 82 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-04 DEPred=-2.70D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.0735D+00 4.4946D-01 Trust test= 1.01D+00 RLast= 1.50D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00268 0.00334 0.01449 0.03564 Eigenvalues --- 0.03939 0.04219 0.04413 0.04661 0.04705 Eigenvalues --- 0.04902 0.04998 0.05089 0.05387 0.07781 Eigenvalues --- 0.10626 0.12048 0.12357 0.12392 0.12691 Eigenvalues --- 0.14096 0.14478 0.15137 0.15655 0.16009 Eigenvalues --- 0.17751 0.18309 0.22725 0.27559 0.28225 Eigenvalues --- 0.28757 0.30262 0.32711 0.33262 0.33622 Eigenvalues --- 0.33829 0.34021 0.34182 0.34241 0.34474 Eigenvalues --- 0.34613 0.34842 0.34879 0.353631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.80958682D-06 EMin= 2.16156127D-03 Quartic linear search produced a step of 0.03885. Iteration 1 RMS(Cart)= 0.00252809 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89802 0.00002 0.00000 0.00004 0.00004 2.89806 R2 2.06566 -0.00006 0.00001 -0.00018 -0.00017 2.06549 R3 2.06691 0.00002 -0.00001 0.00005 0.00004 2.06695 R4 2.06441 -0.00001 -0.00001 0.00001 -0.00000 2.06440 R5 2.93062 -0.00020 0.00017 -0.00062 -0.00045 2.93017 R6 2.90315 0.00003 0.00002 -0.00006 -0.00005 2.90310 R7 2.07015 0.00001 -0.00002 0.00011 0.00009 2.07024 R8 2.89465 0.00014 -0.00002 0.00037 0.00035 2.89500 R9 2.06825 -0.00005 -0.00001 -0.00010 -0.00011 2.06813 R10 2.07086 0.00008 -0.00001 0.00019 0.00017 2.07103 R11 2.06487 0.00000 0.00000 0.00000 0.00000 2.06488 R12 2.06692 -0.00002 0.00001 -0.00007 -0.00007 2.06685 R13 2.06230 -0.00002 -0.00001 -0.00003 -0.00004 2.06226 R14 2.06624 -0.00001 0.00000 -0.00006 -0.00005 2.06618 R15 2.06829 0.00000 0.00001 0.00000 0.00001 2.06830 R16 2.06552 0.00002 -0.00001 0.00006 0.00006 2.06558 A1 1.92813 -0.00007 -0.00003 -0.00049 -0.00051 1.92761 A2 1.95362 0.00002 0.00006 -0.00013 -0.00008 1.95355 A3 1.94539 0.00005 -0.00003 0.00062 0.00059 1.94598 A4 1.87608 0.00003 -0.00004 0.00024 0.00021 1.87629 A5 1.87598 0.00001 0.00001 0.00003 0.00005 1.87603 A6 1.88134 -0.00004 0.00001 -0.00027 -0.00026 1.88108 A7 1.98087 -0.00038 -0.00021 0.00052 0.00031 1.98117 A8 1.91523 0.00151 0.00102 0.00007 0.00109 1.91631 A9 1.88395 -0.00110 -0.00083 -0.00016 -0.00099 1.88296 A10 1.93810 -0.00014 -0.00015 -0.00006 -0.00022 1.93788 A11 1.86837 0.00002 0.00012 -0.00034 -0.00023 1.86814 A12 1.87283 0.00002 0.00002 -0.00007 -0.00004 1.87278 A13 2.03220 -0.00007 0.00013 -0.00044 -0.00031 2.03189 A14 1.89656 0.00008 0.00009 -0.00035 -0.00026 1.89630 A15 1.89155 -0.00008 -0.00002 0.00003 0.00000 1.89155 A16 1.91350 -0.00128 -0.00105 0.00014 -0.00091 1.91260 A17 1.87572 0.00142 0.00091 0.00077 0.00168 1.87741 A18 1.84520 -0.00004 -0.00005 -0.00012 -0.00017 1.84503 A19 1.92424 0.00005 -0.00005 0.00041 0.00036 1.92460 A20 1.95914 -0.00003 0.00004 -0.00065 -0.00060 1.95854 A21 1.95040 0.00004 -0.00001 0.00048 0.00047 1.95087 A22 1.87139 -0.00002 0.00000 -0.00016 -0.00016 1.87123 A23 1.87546 -0.00003 0.00002 -0.00011 -0.00009 1.87537 A24 1.87938 -0.00000 -0.00001 0.00002 0.00001 1.87939 A25 1.94213 0.00004 0.00002 0.00045 0.00047 1.94260 A26 1.94041 -0.00006 -0.00005 -0.00026 -0.00031 1.94011 A27 1.94282 0.00000 0.00002 -0.00038 -0.00036 1.94245 A28 1.87416 0.00003 -0.00000 0.00050 0.00050 1.87466 A29 1.88162 -0.00002 0.00002 -0.00012 -0.00010 1.88152 A30 1.87964 0.00001 -0.00000 -0.00017 -0.00018 1.87946 D1 -3.03944 0.00055 -0.00000 0.00246 0.00245 -3.03698 D2 1.06408 -0.00016 -0.00043 0.00210 0.00167 1.06574 D3 -0.97162 -0.00038 -0.00055 0.00224 0.00169 -0.96993 D4 -0.94941 0.00056 -0.00003 0.00235 0.00232 -0.94709 D5 -3.12908 -0.00016 -0.00046 0.00199 0.00153 -3.12755 D6 1.11841 -0.00038 -0.00058 0.00213 0.00155 1.11997 D7 1.15924 0.00056 0.00001 0.00234 0.00235 1.16159 D8 -1.02044 -0.00016 -0.00042 0.00198 0.00156 -1.01887 D9 -3.05613 -0.00038 -0.00054 0.00212 0.00158 -3.05455 D10 -0.62832 -0.00327 0.00000 0.00000 0.00000 -0.62832 D11 -2.79842 -0.00157 0.00124 0.00042 0.00167 -2.79675 D12 1.48755 -0.00152 0.00127 0.00073 0.00200 1.48955 D13 1.53899 -0.00166 0.00107 0.00044 0.00151 1.54050 D14 -0.63111 0.00005 0.00231 0.00087 0.00318 -0.62793 D15 -2.62832 0.00009 0.00233 0.00117 0.00350 -2.62481 D16 -2.70510 -0.00170 0.00108 0.00012 0.00120 -2.70390 D17 1.40799 0.00000 0.00232 0.00055 0.00287 1.41086 D18 -0.58922 0.00005 0.00234 0.00085 0.00320 -0.58602 D19 -0.95797 0.00034 0.00025 0.00554 0.00579 -0.95218 D20 1.13027 0.00037 0.00023 0.00630 0.00653 1.13680 D21 -3.05728 0.00035 0.00021 0.00564 0.00585 -3.05143 D22 3.12107 -0.00019 -0.00011 0.00486 0.00475 3.12582 D23 -1.07388 -0.00016 -0.00013 0.00561 0.00548 -1.06839 D24 1.02176 -0.00018 -0.00015 0.00496 0.00481 1.02656 D25 1.08471 -0.00015 -0.00018 0.00535 0.00517 1.08988 D26 -3.11024 -0.00012 -0.00020 0.00610 0.00590 -3.10433 D27 -1.01460 -0.00014 -0.00022 0.00545 0.00523 -1.00938 D28 -3.08078 0.00066 0.00037 -0.00207 -0.00170 -3.08248 D29 -0.99569 0.00065 0.00037 -0.00243 -0.00206 -0.99775 D30 1.11788 0.00065 0.00038 -0.00252 -0.00214 1.11574 D31 -0.91938 -0.00036 -0.00030 -0.00276 -0.00305 -0.92243 D32 1.16571 -0.00037 -0.00030 -0.00311 -0.00341 1.16231 D33 -3.00390 -0.00037 -0.00029 -0.00320 -0.00349 -3.00738 D34 1.07816 -0.00029 -0.00039 -0.00241 -0.00281 1.07536 D35 -3.11993 -0.00030 -0.00039 -0.00277 -0.00316 -3.12309 D36 -1.00636 -0.00030 -0.00038 -0.00286 -0.00324 -1.00960 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009981 0.001800 NO RMS Displacement 0.002528 0.001200 NO Predicted change in Energy=-1.263204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158214 -1.561726 0.713245 2 6 0 0.131140 -0.056530 0.662694 3 6 0 1.628062 0.292827 0.866320 4 6 0 2.404027 -0.583063 1.855064 5 1 0 3.426390 -0.213818 1.966387 6 1 0 1.950364 -0.584827 2.850271 7 1 0 2.465166 -1.618826 1.516835 8 1 0 -1.203092 -1.758356 0.459800 9 1 0 0.462398 -2.120947 0.007218 10 1 0 0.020212 -1.970406 1.710522 11 1 0 1.704716 1.342210 1.167404 12 1 0 2.133830 0.224624 -0.103545 13 6 0 -0.750289 0.677356 1.684738 14 1 0 -1.808471 0.446504 1.534971 15 1 0 -0.493504 0.387243 2.708369 16 1 0 -0.630342 1.761007 1.606729 17 1 0 -0.150961 0.307110 -0.331466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533589 0.000000 3 C 2.579454 1.550578 0.000000 4 C 2.970961 2.620114 1.531966 0.000000 5 H 4.029467 3.547256 2.168137 1.092685 0.000000 6 H 3.157106 2.893815 2.193221 1.093732 1.759986 7 H 2.744292 2.935644 2.185939 1.091303 1.760709 8 H 1.093009 2.171993 3.519666 4.042200 5.107593 9 H 1.093783 2.191164 2.814806 3.090233 4.032459 10 H 1.092436 2.184758 2.901737 2.761916 3.840978 11 H 3.479887 2.165028 1.094409 2.160692 2.454334 12 H 3.018552 2.162623 1.095943 2.135770 2.479427 13 C 2.511542 1.536254 2.544450 3.401084 4.279972 14 H 2.726091 2.185406 3.504351 4.348288 5.293950 15 H 2.809167 2.184467 2.811245 3.172587 4.034523 16 H 3.473007 2.185062 2.793591 3.842360 4.526186 17 H 2.141033 1.095522 2.144719 3.478690 4.283565 6 7 8 9 10 6 H 0.000000 7 H 1.764150 0.000000 8 H 4.127446 3.820066 0.000000 9 H 3.557620 2.557762 1.763565 0.000000 10 H 2.635212 2.477684 1.762312 1.766192 0.000000 11 H 2.570186 3.077031 4.309241 3.857829 3.755789 12 H 3.068208 2.476636 3.922323 2.882300 3.546318 13 C 3.200797 3.954718 2.763729 3.480687 2.757713 14 H 4.113697 4.746566 2.526635 3.752690 3.035845 15 H 2.633922 3.767995 3.187973 3.808015 2.611151 16 H 3.702618 4.584051 3.745585 4.338443 3.789120 17 H 3.915938 3.737588 2.449332 2.527128 3.063672 11 12 13 14 15 11 H 0.000000 12 H 1.745981 0.000000 13 C 2.595518 3.423604 0.000000 14 H 3.644157 4.275009 1.093377 0.000000 15 H 2.849334 3.851777 1.094497 1.763381 0.000000 16 H 2.412653 3.595297 1.093056 1.766651 1.766228 17 H 2.600304 2.297612 2.135732 2.500072 3.060123 16 17 16 H 0.000000 17 H 2.469863 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2458392 3.6612860 2.9275871 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4666609584 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.71D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000103 0.000092 0.000103 Rot= 1.000000 -0.000041 0.000012 0.000035 Ang= -0.01 deg. 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. SCF Done: E(RB3LYP) = -197.829629463 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515280 -0.000223456 -0.003569430 2 6 -0.001111770 0.001280763 0.006152804 3 6 0.001501913 -0.003366901 -0.005355815 4 6 -0.000929520 0.002262281 0.002749830 5 1 0.000003513 0.000000385 0.000003956 6 1 -0.000002825 0.000001614 -0.000001995 7 1 0.000006923 0.000011074 0.000000420 8 1 0.000005519 0.000003890 0.000006429 9 1 0.000003296 -0.000005174 0.000006856 10 1 0.000004265 -0.000003969 0.000006692 11 1 -0.000005410 0.000010281 -0.000004991 12 1 -0.000004088 0.000004678 -0.000007539 13 6 -0.000000086 0.000005973 0.000014382 14 1 -0.000000740 0.000008218 0.000000709 15 1 0.000008084 0.000002075 -0.000002134 16 1 -0.000006038 0.000004840 -0.000000238 17 1 0.000011682 0.000003426 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006152804 RMS 0.001466027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167030 RMS 0.000607529 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 82 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-06 DEPred=-1.26D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 1.0735D+00 6.2960D-02 Trust test= 1.04D+00 RLast= 2.10D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00255 0.00335 0.01431 0.03575 Eigenvalues --- 0.03948 0.04211 0.04413 0.04660 0.04693 Eigenvalues --- 0.04901 0.04997 0.05089 0.05390 0.07757 Eigenvalues --- 0.10728 0.12042 0.12350 0.12385 0.12673 Eigenvalues --- 0.13727 0.14466 0.15130 0.15643 0.16021 Eigenvalues --- 0.17698 0.18318 0.22770 0.27056 0.27870 Eigenvalues --- 0.28754 0.30231 0.32715 0.33257 0.33627 Eigenvalues --- 0.33854 0.34022 0.34168 0.34239 0.34456 Eigenvalues --- 0.34612 0.34844 0.34855 0.353621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02266644D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99424 0.00576 Iteration 1 RMS(Cart)= 0.00051836 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89806 0.00001 -0.00000 0.00001 0.00001 2.89807 R2 2.06549 -0.00001 0.00000 -0.00003 -0.00003 2.06546 R3 2.06695 0.00000 -0.00000 -0.00000 -0.00000 2.06695 R4 2.06440 0.00001 0.00000 0.00003 0.00003 2.06444 R5 2.93017 -0.00004 0.00000 -0.00010 -0.00010 2.93007 R6 2.90310 0.00002 0.00000 0.00008 0.00008 2.90318 R7 2.07024 -0.00000 -0.00000 -0.00000 -0.00000 2.07023 R8 2.89500 0.00001 -0.00000 0.00003 0.00003 2.89503 R9 2.06813 0.00001 0.00000 0.00001 0.00001 2.06815 R10 2.07103 0.00000 -0.00000 0.00001 0.00001 2.07105 R11 2.06488 0.00000 -0.00000 0.00001 0.00001 2.06489 R12 2.06685 -0.00000 0.00000 -0.00001 -0.00001 2.06685 R13 2.06226 -0.00001 0.00000 -0.00003 -0.00003 2.06223 R14 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R15 2.06830 -0.00000 -0.00000 -0.00001 -0.00001 2.06829 R16 2.06558 0.00000 -0.00000 0.00001 0.00001 2.06559 A1 1.92761 -0.00000 0.00000 -0.00002 -0.00001 1.92760 A2 1.95355 0.00001 0.00000 0.00004 0.00004 1.95359 A3 1.94598 -0.00000 -0.00000 -0.00002 -0.00002 1.94596 A4 1.87629 0.00000 -0.00000 0.00007 0.00007 1.87636 A5 1.87603 0.00000 -0.00000 -0.00000 -0.00000 1.87603 A6 1.88108 -0.00001 0.00000 -0.00007 -0.00007 1.88100 A7 1.98117 -0.00037 -0.00000 0.00013 0.00013 1.98130 A8 1.91631 0.00140 -0.00001 0.00006 0.00005 1.91637 A9 1.88296 -0.00104 0.00001 0.00001 0.00002 1.88297 A10 1.93788 -0.00008 0.00000 -0.00019 -0.00019 1.93770 A11 1.86814 0.00000 0.00000 -0.00004 -0.00004 1.86810 A12 1.87278 0.00002 0.00000 0.00002 0.00002 1.87281 A13 2.03189 -0.00003 0.00000 -0.00023 -0.00023 2.03166 A14 1.89630 0.00005 0.00000 -0.00006 -0.00006 1.89623 A15 1.89155 -0.00002 -0.00000 0.00010 0.00010 1.89165 A16 1.91260 -0.00124 0.00001 0.00006 0.00006 1.91266 A17 1.87741 0.00129 -0.00001 0.00017 0.00016 1.87756 A18 1.84503 -0.00002 0.00000 -0.00001 -0.00000 1.84503 A19 1.92460 0.00000 -0.00000 0.00008 0.00008 1.92467 A20 1.95854 -0.00000 0.00000 -0.00007 -0.00006 1.95847 A21 1.95087 0.00000 -0.00000 0.00000 -0.00000 1.95087 A22 1.87123 -0.00000 0.00000 -0.00002 -0.00002 1.87121 A23 1.87537 -0.00000 0.00000 -0.00004 -0.00004 1.87533 A24 1.87939 0.00000 -0.00000 0.00004 0.00004 1.87943 A25 1.94260 0.00001 -0.00000 0.00008 0.00008 1.94268 A26 1.94011 -0.00001 0.00000 -0.00006 -0.00006 1.94005 A27 1.94245 0.00001 0.00000 -0.00000 -0.00000 1.94245 A28 1.87466 0.00000 -0.00000 0.00005 0.00005 1.87471 A29 1.88152 -0.00001 0.00000 -0.00007 -0.00007 1.88145 A30 1.87946 -0.00000 0.00000 -0.00001 -0.00000 1.87946 D1 -3.03698 0.00054 -0.00001 -0.00023 -0.00024 -3.03722 D2 1.06574 -0.00018 -0.00001 -0.00012 -0.00013 1.06561 D3 -0.96993 -0.00037 -0.00001 -0.00019 -0.00020 -0.97013 D4 -0.94709 0.00055 -0.00001 -0.00012 -0.00013 -0.94722 D5 -3.12755 -0.00017 -0.00001 -0.00002 -0.00002 -3.12757 D6 1.11997 -0.00037 -0.00001 -0.00008 -0.00009 1.11987 D7 1.16159 0.00054 -0.00001 -0.00020 -0.00021 1.16137 D8 -1.01887 -0.00017 -0.00001 -0.00010 -0.00010 -1.01898 D9 -3.05455 -0.00037 -0.00001 -0.00016 -0.00017 -3.05472 D10 -0.62832 -0.00317 -0.00000 0.00000 -0.00000 -0.62832 D11 -2.79675 -0.00152 -0.00001 0.00015 0.00014 -2.79661 D12 1.48955 -0.00152 -0.00001 0.00014 0.00013 1.48968 D13 1.54050 -0.00165 -0.00001 0.00003 0.00002 1.54052 D14 -0.62793 -0.00001 -0.00002 0.00018 0.00016 -0.62777 D15 -2.62481 0.00000 -0.00002 0.00017 0.00015 -2.62466 D16 -2.70390 -0.00166 -0.00001 -0.00007 -0.00007 -2.70397 D17 1.41086 -0.00002 -0.00002 0.00008 0.00007 1.41093 D18 -0.58602 -0.00001 -0.00002 0.00007 0.00005 -0.58597 D19 -0.95218 0.00033 -0.00003 0.00047 0.00044 -0.95174 D20 1.13680 0.00033 -0.00004 0.00056 0.00052 1.13731 D21 -3.05143 0.00033 -0.00003 0.00051 0.00047 -3.05096 D22 3.12582 -0.00018 -0.00003 0.00039 0.00037 3.12618 D23 -1.06839 -0.00017 -0.00003 0.00048 0.00045 -1.06795 D24 1.02656 -0.00017 -0.00003 0.00043 0.00040 1.02696 D25 1.08988 -0.00015 -0.00003 0.00053 0.00050 1.09038 D26 -3.10433 -0.00015 -0.00003 0.00062 0.00058 -3.10375 D27 -1.00938 -0.00015 -0.00003 0.00057 0.00054 -1.00884 D28 -3.08248 0.00065 0.00001 0.00116 0.00116 -3.08132 D29 -0.99775 0.00065 0.00001 0.00114 0.00115 -0.99659 D30 1.11574 0.00065 0.00001 0.00115 0.00116 1.11691 D31 -0.92243 -0.00034 0.00002 0.00094 0.00096 -0.92147 D32 1.16231 -0.00034 0.00002 0.00092 0.00094 1.16325 D33 -3.00738 -0.00034 0.00002 0.00093 0.00095 -3.00643 D34 1.07536 -0.00031 0.00002 0.00105 0.00107 1.07642 D35 -3.12309 -0.00031 0.00002 0.00104 0.00106 -3.12204 D36 -1.00960 -0.00030 0.00002 0.00105 0.00106 -1.00854 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001971 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-4.028325D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158243 -1.561796 0.713259 2 6 0 0.131201 -0.056618 0.662626 3 6 0 1.628053 0.292841 0.866181 4 6 0 2.403817 -0.583128 1.855039 5 1 0 3.425876 -0.213345 1.967430 6 1 0 1.949334 -0.585706 2.849865 7 1 0 2.465886 -1.618640 1.516267 8 1 0 -1.203187 -1.758339 0.460083 9 1 0 0.462207 -2.121113 0.007169 10 1 0 0.020392 -1.970459 1.710523 11 1 0 1.704567 1.342224 1.167328 12 1 0 2.133871 0.224759 -0.103675 13 6 0 -0.750045 0.677449 1.684764 14 1 0 -1.808255 0.446401 1.535500 15 1 0 -0.492758 0.387734 2.708377 16 1 0 -0.630355 1.761104 1.606345 17 1 0 -0.150929 0.307015 -0.331526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533592 0.000000 3 C 2.579520 1.550524 0.000000 4 C 2.970792 2.619894 1.531983 0.000000 5 H 4.029539 3.547107 2.168212 1.092692 0.000000 6 H 3.155902 2.893019 2.193187 1.093727 1.759978 7 H 2.744833 2.935877 2.185941 1.091286 1.760678 8 H 1.092994 2.171974 3.519685 4.041968 5.107576 9 H 1.093781 2.191194 2.815009 3.090286 4.033056 10 H 1.092452 2.184755 2.901727 2.761574 3.840674 11 H 3.479881 2.164939 1.094416 2.160758 2.454153 12 H 3.018767 2.162656 1.095950 2.135910 2.480058 13 C 2.511627 1.536298 2.544278 3.400719 4.279221 14 H 2.726073 2.185503 3.504252 4.347825 5.293199 15 H 2.809460 2.184460 2.810788 3.171893 4.033112 16 H 3.473062 2.185104 2.793572 3.842326 4.525687 17 H 2.141048 1.095521 2.144640 3.478527 4.283633 6 7 8 9 10 6 H 0.000000 7 H 1.764160 0.000000 8 H 4.126078 3.820620 0.000000 9 H 3.556675 2.558238 1.763597 0.000000 10 H 2.633716 2.478296 1.762312 1.766158 0.000000 11 H 2.570556 3.077025 4.309144 3.857995 3.755712 12 H 3.068274 2.476402 3.922558 2.882683 3.546420 13 C 3.199948 3.955076 2.763738 3.480780 2.757835 14 H 4.112454 4.746898 2.526561 3.752722 3.035752 15 H 2.632759 3.768320 3.188286 3.808253 2.611534 16 H 3.702520 4.584483 3.745469 4.338509 3.789312 17 H 3.915266 3.737674 2.449404 2.527144 3.063691 11 12 13 14 15 11 H 0.000000 12 H 1.745989 0.000000 13 C 2.595146 3.423509 0.000000 14 H 3.643894 4.275088 1.093376 0.000000 15 H 2.848529 3.851412 1.094493 1.763410 0.000000 16 H 2.412479 3.595201 1.093062 1.766610 1.766226 17 H 2.600209 2.297607 2.135788 2.500389 3.060127 16 17 16 H 0.000000 17 H 2.469730 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2451527 3.6618407 2.9278908 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4694914822 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.71D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000006 -0.000036 -0.000041 Rot= 1.000000 0.000009 -0.000004 0.000011 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.829629503 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532844 -0.000221327 -0.003542658 2 6 -0.001142456 0.001309928 0.006141733 3 6 0.001516369 -0.003378666 -0.005338573 4 6 -0.000907184 0.002287285 0.002740048 5 1 0.000000679 0.000000052 -0.000000050 6 1 0.000000133 0.000001378 0.000000445 7 1 -0.000000968 -0.000000440 -0.000000274 8 1 0.000000128 0.000000578 0.000000638 9 1 0.000000769 -0.000001392 0.000000986 10 1 -0.000001378 -0.000000282 -0.000001082 11 1 -0.000000090 0.000002949 -0.000002980 12 1 -0.000000494 -0.000001615 0.000002317 13 6 -0.000002059 -0.000000516 -0.000001287 14 1 0.000000609 0.000001099 0.000000391 15 1 0.000002303 0.000000611 0.000001061 16 1 0.000000407 -0.000000064 -0.000000325 17 1 0.000000389 0.000000419 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.006141733 RMS 0.001464636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003163744 RMS 0.000606828 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 82 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.00D-08 DEPred=-4.03D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 3.57D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00244 0.00261 0.00335 0.01489 0.03558 Eigenvalues --- 0.03947 0.04224 0.04422 0.04660 0.04686 Eigenvalues --- 0.04899 0.04995 0.05084 0.05382 0.07735 Eigenvalues --- 0.10568 0.12021 0.12194 0.12378 0.12605 Eigenvalues --- 0.13144 0.14459 0.15121 0.15629 0.16025 Eigenvalues --- 0.17452 0.18287 0.22736 0.27079 0.27844 Eigenvalues --- 0.28794 0.30242 0.32744 0.33243 0.33637 Eigenvalues --- 0.33864 0.34026 0.34218 0.34232 0.34418 Eigenvalues --- 0.34615 0.34837 0.34866 0.353631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.11127916D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93466 0.08358 -0.01824 Iteration 1 RMS(Cart)= 0.00008440 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89807 0.00000 0.00000 -0.00000 -0.00000 2.89807 R2 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R3 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 R4 2.06444 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R5 2.93007 0.00000 -0.00000 0.00000 0.00000 2.93007 R6 2.90318 0.00000 -0.00001 0.00002 0.00001 2.90320 R7 2.07023 0.00000 0.00000 -0.00000 -0.00000 2.07023 R8 2.89503 0.00000 0.00000 -0.00000 0.00000 2.89503 R9 2.06815 0.00000 -0.00000 0.00001 0.00000 2.06815 R10 2.07105 -0.00000 0.00000 -0.00001 -0.00000 2.07104 R11 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 R12 2.06685 0.00000 -0.00000 0.00000 -0.00000 2.06684 R13 2.06223 0.00000 0.00000 -0.00000 0.00000 2.06223 R14 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R15 2.06829 0.00000 0.00000 0.00000 0.00000 2.06830 R16 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A1 1.92760 -0.00000 -0.00001 -0.00001 -0.00002 1.92758 A2 1.95359 0.00000 -0.00000 0.00002 0.00001 1.95360 A3 1.94596 0.00000 0.00001 0.00000 0.00001 1.94597 A4 1.87636 0.00000 -0.00000 0.00000 0.00000 1.87636 A5 1.87603 -0.00000 0.00000 -0.00001 -0.00001 1.87602 A6 1.88100 -0.00000 -0.00000 -0.00000 -0.00000 1.88100 A7 1.98130 -0.00039 -0.00000 0.00003 0.00003 1.98133 A8 1.91637 0.00139 0.00002 -0.00004 -0.00002 1.91634 A9 1.88297 -0.00104 -0.00002 0.00004 0.00002 1.88300 A10 1.93770 -0.00005 0.00001 -0.00006 -0.00005 1.93765 A11 1.86810 0.00001 -0.00000 0.00001 0.00001 1.86811 A12 1.87281 0.00002 -0.00000 0.00002 0.00002 1.87283 A13 2.03166 0.00001 0.00001 -0.00002 -0.00001 2.03165 A14 1.89623 0.00005 -0.00000 0.00001 0.00001 1.89624 A15 1.89165 -0.00003 -0.00001 -0.00000 -0.00001 1.89164 A16 1.91266 -0.00126 -0.00002 0.00006 0.00004 1.91270 A17 1.87756 0.00127 0.00002 -0.00004 -0.00002 1.87754 A18 1.84503 -0.00001 -0.00000 -0.00000 -0.00001 1.84502 A19 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A20 1.95847 0.00000 -0.00001 0.00002 0.00001 1.95848 A21 1.95087 -0.00000 0.00001 -0.00003 -0.00002 1.95085 A22 1.87121 -0.00000 -0.00000 0.00000 -0.00000 1.87121 A23 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A24 1.87943 0.00000 -0.00000 0.00001 0.00001 1.87944 A25 1.94268 0.00000 0.00000 0.00002 0.00003 1.94271 A26 1.94005 -0.00000 -0.00000 -0.00003 -0.00003 1.94002 A27 1.94245 0.00000 -0.00001 0.00001 0.00000 1.94245 A28 1.87471 0.00000 0.00001 0.00000 0.00001 1.87471 A29 1.88145 -0.00000 0.00000 -0.00000 0.00000 1.88145 A30 1.87946 -0.00000 -0.00000 -0.00001 -0.00001 1.87944 D1 -3.03722 0.00055 0.00006 0.00001 0.00007 -3.03715 D2 1.06561 -0.00018 0.00004 0.00009 0.00013 1.06575 D3 -0.97013 -0.00037 0.00004 0.00007 0.00011 -0.97002 D4 -0.94722 0.00055 0.00005 0.00002 0.00007 -0.94715 D5 -3.12757 -0.00018 0.00003 0.00010 0.00013 -3.12744 D6 1.11987 -0.00037 0.00003 0.00007 0.00011 1.11998 D7 1.16137 0.00055 0.00006 0.00002 0.00008 1.16145 D8 -1.01898 -0.00018 0.00004 0.00011 0.00014 -1.01883 D9 -3.05472 -0.00037 0.00004 0.00008 0.00012 -3.05460 D10 -0.62832 -0.00316 0.00000 0.00000 -0.00000 -0.62832 D11 -2.79661 -0.00152 0.00002 -0.00008 -0.00006 -2.79667 D12 1.48968 -0.00152 0.00003 -0.00008 -0.00005 1.48963 D13 1.54052 -0.00165 0.00003 -0.00008 -0.00005 1.54047 D14 -0.62777 -0.00001 0.00005 -0.00015 -0.00011 -0.62788 D15 -2.62466 -0.00001 0.00005 -0.00015 -0.00010 -2.62476 D16 -2.70397 -0.00166 0.00003 -0.00008 -0.00005 -2.70402 D17 1.41093 -0.00002 0.00005 -0.00015 -0.00011 1.41082 D18 -0.58597 -0.00001 0.00005 -0.00015 -0.00010 -0.58606 D19 -0.95174 0.00032 0.00008 0.00001 0.00009 -0.95165 D20 1.13731 0.00033 0.00009 0.00001 0.00010 1.13741 D21 -3.05096 0.00032 0.00008 -0.00001 0.00007 -3.05089 D22 3.12618 -0.00017 0.00006 0.00005 0.00011 3.12629 D23 -1.06795 -0.00017 0.00007 0.00005 0.00012 -1.06783 D24 1.02696 -0.00017 0.00006 0.00003 0.00009 1.02705 D25 1.09038 -0.00016 0.00006 0.00005 0.00011 1.09049 D26 -3.10375 -0.00016 0.00007 0.00005 0.00012 -3.10363 D27 -1.00884 -0.00016 0.00006 0.00003 0.00009 -1.00875 D28 -3.08132 0.00064 -0.00011 -0.00004 -0.00015 -3.08147 D29 -0.99659 0.00064 -0.00011 -0.00003 -0.00014 -0.99674 D30 1.11691 0.00064 -0.00011 -0.00002 -0.00014 1.11677 D31 -0.92147 -0.00033 -0.00012 0.00001 -0.00011 -0.92158 D32 1.16325 -0.00033 -0.00012 0.00002 -0.00010 1.16315 D33 -3.00643 -0.00033 -0.00013 0.00002 -0.00010 -3.00653 D34 1.07642 -0.00031 -0.00012 0.00001 -0.00011 1.07631 D35 -3.12204 -0.00031 -0.00013 0.00002 -0.00010 -3.12214 D36 -1.00854 -0.00031 -0.00013 0.00003 -0.00010 -1.00864 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-3.831002D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5505 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5363 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,12) 1.096 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.4433 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9324 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4953 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5075 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4885 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7736 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5203 -DE/DX = -0.0004 ! ! A8 A(1,2,13) 109.7998 -DE/DX = 0.0014 ! ! A9 A(1,2,17) 107.8865 -DE/DX = -0.001 ! ! A10 A(3,2,13) 111.0219 -DE/DX = -0.0001 ! ! A11 A(3,2,17) 107.034 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.3039 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.4054 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6462 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3838 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5874 -DE/DX = -0.0013 ! ! A17 A(4,3,12) 107.5765 -DE/DX = 0.0013 ! ! A18 A(11,3,12) 105.7122 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2756 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2122 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7766 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2125 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4485 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6836 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3072 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.1565 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2944 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4128 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7992 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6848 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.02 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) 61.0551 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -55.5843 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -54.2716 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) -179.1966 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 64.1641 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 66.5418 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -58.3832 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -175.0225 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -36.0002 -DE/DX = -0.0032 ! ! D11 D(1,2,3,11) -160.2341 -DE/DX = -0.0015 ! ! D12 D(1,2,3,12) 85.3522 -DE/DX = -0.0015 ! ! D13 D(13,2,3,4) 88.2654 -DE/DX = -0.0017 ! ! D14 D(13,2,3,11) -35.9685 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -150.3822 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -154.926 -DE/DX = -0.0017 ! ! D17 D(17,2,3,11) 80.8401 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -33.5736 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.5306 -DE/DX = 0.0003 ! ! D20 D(1,2,13,15) 65.1633 -DE/DX = 0.0003 ! ! D21 D(1,2,13,16) -174.8071 -DE/DX = 0.0003 ! ! D22 D(3,2,13,14) 179.1172 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -61.1889 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 58.8407 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 62.4742 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) -177.8319 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -57.8023 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -176.5466 -DE/DX = 0.0006 ! ! D29 D(2,3,4,6) -57.1006 -DE/DX = 0.0006 ! ! D30 D(2,3,4,7) 63.994 -DE/DX = 0.0006 ! ! D31 D(11,3,4,5) -52.7965 -DE/DX = -0.0003 ! ! D32 D(11,3,4,6) 66.6495 -DE/DX = -0.0003 ! ! D33 D(11,3,4,7) -172.2559 -DE/DX = -0.0003 ! ! D34 D(12,3,4,5) 61.6745 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) -178.8795 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -57.7848 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00941014 RMS(Int)= 0.00630384 Iteration 2 RMS(Cart)= 0.00005004 RMS(Int)= 0.00630376 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00630376 Iteration 1 RMS(Cart)= 0.00628272 RMS(Int)= 0.00421390 Iteration 2 RMS(Cart)= 0.00419637 RMS(Int)= 0.00465745 Iteration 3 RMS(Cart)= 0.00280349 RMS(Int)= 0.00535830 Iteration 4 RMS(Cart)= 0.00187326 RMS(Int)= 0.00594682 Iteration 5 RMS(Cart)= 0.00125184 RMS(Int)= 0.00637875 Iteration 6 RMS(Cart)= 0.00083664 RMS(Int)= 0.00668121 Iteration 7 RMS(Cart)= 0.00055918 RMS(Int)= 0.00688868 Iteration 8 RMS(Cart)= 0.00037375 RMS(Int)= 0.00702951 Iteration 9 RMS(Cart)= 0.00024982 RMS(Int)= 0.00712455 Iteration 10 RMS(Cart)= 0.00016698 RMS(Int)= 0.00718846 Iteration 11 RMS(Cart)= 0.00011162 RMS(Int)= 0.00723135 Iteration 12 RMS(Cart)= 0.00007461 RMS(Int)= 0.00726009 Iteration 13 RMS(Cart)= 0.00004987 RMS(Int)= 0.00727934 Iteration 14 RMS(Cart)= 0.00003334 RMS(Int)= 0.00729221 Iteration 15 RMS(Cart)= 0.00002228 RMS(Int)= 0.00730083 Iteration 16 RMS(Cart)= 0.00001489 RMS(Int)= 0.00730659 Iteration 17 RMS(Cart)= 0.00000996 RMS(Int)= 0.00731044 Iteration 18 RMS(Cart)= 0.00000666 RMS(Int)= 0.00731302 Iteration 19 RMS(Cart)= 0.00000445 RMS(Int)= 0.00731474 Iteration 20 RMS(Cart)= 0.00000297 RMS(Int)= 0.00731589 Iteration 21 RMS(Cart)= 0.00000199 RMS(Int)= 0.00731666 Iteration 22 RMS(Cart)= 0.00000133 RMS(Int)= 0.00731717 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00731752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160147 -1.552230 0.739239 2 6 0 0.139318 -0.050463 0.655422 3 6 0 1.630931 0.308653 0.879705 4 6 0 2.412462 -0.597087 1.836778 5 1 0 3.433974 -0.228439 1.957601 6 1 0 1.961555 -0.633334 2.832625 7 1 0 2.475954 -1.620872 1.464146 8 1 0 -1.204022 -1.748291 0.481319 9 1 0 0.463021 -2.132077 0.052312 10 1 0 0.006937 -1.938101 1.747555 11 1 0 1.694820 1.357152 1.186850 12 1 0 2.150149 0.248922 -0.083609 13 6 0 -0.761221 0.671747 1.669190 14 1 0 -1.815224 0.430349 1.507021 15 1 0 -0.512863 0.381822 2.694953 16 1 0 -0.651702 1.756784 1.595072 17 1 0 -0.132509 0.315845 -0.340622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533626 0.000000 3 C 2.586615 1.550541 0.000000 4 C 2.955539 2.619463 1.532040 0.000000 5 H 4.019270 3.547126 2.168246 1.092696 0.000000 6 H 3.119015 2.898362 2.193296 1.093774 1.760007 7 H 2.734819 2.929179 2.186024 1.091339 1.760729 8 H 1.092994 2.171979 3.525151 4.030074 5.099054 9 H 1.093815 2.191265 2.829444 3.056278 4.010053 10 H 1.092481 2.184824 2.904897 2.755509 3.835576 11 H 3.479334 2.164112 1.094427 2.180933 2.476452 12 H 3.042811 2.163155 1.095960 2.114811 2.458173 13 C 2.484385 1.536322 2.545096 3.422030 4.300369 14 H 2.694325 2.185552 3.504899 4.363221 5.309529 15 H 2.773045 2.184467 2.810041 3.201914 4.061235 16 H 3.453064 2.185131 2.796292 3.871464 4.556894 17 H 2.157908 1.095525 2.144521 3.471512 4.277601 6 7 8 9 10 6 H 0.000000 7 H 1.764248 0.000000 8 H 4.097882 3.811090 0.000000 9 H 3.495994 2.511276 1.763624 0.000000 10 H 2.588498 2.505395 1.762328 1.766208 0.000000 11 H 2.596490 3.091228 4.306371 3.870300 3.744600 12 H 3.052599 2.449045 3.944422 2.921306 3.567855 13 C 3.235788 3.972083 2.731976 3.460418 2.721674 14 H 4.141583 4.756423 2.484373 3.724595 2.997946 15 H 2.678104 3.802459 3.148850 3.775657 2.559256 16 H 3.751442 4.605207 3.719013 4.329660 3.756226 17 H 3.918614 3.716469 2.466655 2.549780 3.075744 11 12 13 14 15 11 H 0.000000 12 H 1.746300 0.000000 13 C 2.595105 3.424494 0.000000 14 H 3.644432 4.276354 1.093387 0.000000 15 H 2.845964 3.850936 1.094499 1.763429 0.000000 16 H 2.415061 3.597498 1.093066 1.766626 1.766221 17 H 2.599350 2.298056 2.135718 2.501685 3.060022 16 17 16 H 0.000000 17 H 2.468355 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3325404 3.6455747 2.9243791 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5775344244 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.40D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000267 0.000524 -0.000161 Rot= 1.000000 0.000548 -0.000298 0.000125 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -197.828656221 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002298395 -0.001206731 -0.007029506 2 6 -0.003377221 0.001197172 0.009981987 3 6 0.002633786 -0.006469129 -0.008499917 4 6 -0.001468142 0.004155954 0.005458031 5 1 0.000014451 0.000032594 0.000034482 6 1 0.000316396 -0.000240847 0.000278316 7 1 -0.000262518 0.000381161 -0.000258857 8 1 0.000130205 0.000113166 -0.000075627 9 1 -0.000220546 -0.000583699 0.000018440 10 1 0.000117497 0.000421201 -0.000157680 11 1 0.001011214 -0.000952487 0.001584965 12 1 -0.001199818 0.001562895 -0.001180628 13 6 0.000407361 0.002973614 -0.000159311 14 1 0.000114565 0.000056760 -0.000082774 15 1 0.000149605 -0.000018461 -0.000087114 16 1 -0.000241708 0.000314880 0.000312941 17 1 -0.000423522 -0.001738043 -0.000137750 ------------------------------------------------------------------- Cartesian Forces: Max 0.009981987 RMS 0.002665409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006080903 RMS 0.001360369 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 83 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00261 0.00335 0.01487 0.03566 Eigenvalues --- 0.03928 0.04205 0.04427 0.04660 0.04685 Eigenvalues --- 0.04900 0.04996 0.05083 0.05386 0.07736 Eigenvalues --- 0.10574 0.12023 0.12197 0.12378 0.12612 Eigenvalues --- 0.13143 0.14454 0.15124 0.15632 0.16019 Eigenvalues --- 0.17456 0.18291 0.22711 0.27077 0.27845 Eigenvalues --- 0.28798 0.30238 0.32744 0.33243 0.33635 Eigenvalues --- 0.33859 0.34028 0.34217 0.34234 0.34417 Eigenvalues --- 0.34616 0.34836 0.34869 0.353631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.46568051D-04 EMin= 2.43693332D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02059000 RMS(Int)= 0.00027759 Iteration 2 RMS(Cart)= 0.00030520 RMS(Int)= 0.00006343 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006343 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89813 0.00038 0.00000 0.00011 0.00011 2.89824 R2 2.06546 -0.00013 0.00000 -0.00002 -0.00002 2.06544 R3 2.06701 0.00017 0.00000 -0.00023 -0.00023 2.06678 R4 2.06449 -0.00028 0.00000 -0.00024 -0.00024 2.06425 R5 2.93010 0.00028 0.00000 0.00403 0.00403 2.93412 R6 2.90323 0.00130 0.00000 0.00087 0.00087 2.90410 R7 2.07024 -0.00035 0.00000 -0.00053 -0.00053 2.06971 R8 2.89514 0.00017 0.00000 -0.00010 -0.00010 2.89504 R9 2.06817 -0.00041 0.00000 -0.00028 -0.00028 2.06789 R10 2.07106 0.00038 0.00000 -0.00020 -0.00020 2.07086 R11 2.06490 0.00003 0.00000 0.00009 0.00009 2.06498 R12 2.06693 0.00013 0.00000 0.00000 0.00000 2.06694 R13 2.06233 -0.00028 0.00000 -0.00024 -0.00024 2.06210 R14 2.06620 -0.00011 0.00000 -0.00002 -0.00002 2.06619 R15 2.06830 -0.00004 0.00000 0.00041 0.00041 2.06871 R16 2.06560 0.00027 0.00000 -0.00007 -0.00007 2.06552 A1 1.92756 -0.00022 0.00000 -0.00143 -0.00143 1.92614 A2 1.95361 0.00099 0.00000 0.00192 0.00192 1.95553 A3 1.94598 -0.00066 0.00000 0.00003 0.00003 1.94601 A4 1.87636 -0.00032 0.00000 -0.00075 -0.00075 1.87561 A5 1.87602 0.00031 0.00000 0.00022 0.00022 1.87624 A6 1.88100 -0.00012 0.00000 -0.00005 -0.00005 1.88095 A7 1.98967 -0.00143 0.00000 -0.00432 -0.00442 1.98525 A8 1.88578 0.00523 0.00000 0.02694 0.02699 1.91277 A9 1.90568 -0.00277 0.00000 -0.02169 -0.02172 1.88396 A10 1.93860 -0.00203 0.00000 -0.00546 -0.00552 1.93308 A11 1.86791 0.00130 0.00000 0.00327 0.00316 1.87107 A12 1.87268 -0.00041 0.00000 0.00047 0.00062 1.87330 A13 2.03105 0.00093 0.00000 0.00327 0.00313 2.03417 A14 1.89509 0.00100 0.00000 0.00278 0.00265 1.89774 A15 1.89229 -0.00147 0.00000 -0.00081 -0.00102 1.89128 A16 1.94045 -0.00371 0.00000 -0.02706 -0.02700 1.91344 A17 1.84959 0.00325 0.00000 0.02442 0.02442 1.87401 A18 1.84547 -0.00000 0.00000 -0.00196 -0.00177 1.84370 A19 1.92465 -0.00001 0.00000 -0.00098 -0.00098 1.92366 A20 1.95850 0.00081 0.00000 0.00102 0.00102 1.95953 A21 1.95086 -0.00078 0.00000 -0.00031 -0.00031 1.95055 A22 1.87119 -0.00029 0.00000 -0.00019 -0.00019 1.87101 A23 1.87534 0.00027 0.00000 0.00041 0.00041 1.87575 A24 1.87944 0.00001 0.00000 0.00006 0.00006 1.87950 A25 1.94271 -0.00015 0.00000 0.00151 0.00151 1.94422 A26 1.94002 -0.00031 0.00000 -0.00209 -0.00209 1.93793 A27 1.94246 0.00067 0.00000 0.00017 0.00017 1.94263 A28 1.87472 0.00017 0.00000 0.00061 0.00061 1.87532 A29 1.88146 -0.00022 0.00000 0.00022 0.00022 1.88168 A30 1.87943 -0.00018 0.00000 -0.00041 -0.00041 1.87902 D1 -3.04947 0.00042 0.00000 0.00239 0.00236 -3.04711 D2 1.06971 0.00009 0.00000 -0.00792 -0.00800 1.06171 D3 -0.96169 -0.00082 0.00000 -0.01166 -0.01154 -0.97323 D4 -0.95947 0.00052 0.00000 0.00174 0.00171 -0.95777 D5 -3.12348 0.00019 0.00000 -0.00857 -0.00866 -3.13214 D6 1.12830 -0.00072 0.00000 -0.01231 -0.01220 1.11611 D7 1.14915 0.00060 0.00000 0.00304 0.00301 1.15215 D8 -1.01486 0.00027 0.00000 -0.00727 -0.00736 -1.02222 D9 -3.04626 -0.00064 0.00000 -0.01102 -0.01090 -3.05716 D10 -0.55851 -0.00608 0.00000 0.00000 0.00000 -0.55851 D11 -2.76295 -0.00261 0.00000 0.03192 0.03195 -2.73100 D12 1.52308 -0.00236 0.00000 0.03321 0.03319 1.55627 D13 1.57678 -0.00180 0.00000 0.02816 0.02813 1.60491 D14 -0.62766 0.00167 0.00000 0.06009 0.06008 -0.56758 D15 -2.62482 0.00192 0.00000 0.06137 0.06132 -2.56350 D16 -2.66748 -0.00262 0.00000 0.02771 0.02775 -2.63974 D17 1.41126 0.00085 0.00000 0.05964 0.05970 1.47096 D18 -0.58590 0.00110 0.00000 0.06092 0.06094 -0.52496 D19 -0.95879 0.00046 0.00000 0.01088 0.01086 -0.94793 D20 1.13028 0.00037 0.00000 0.01126 0.01124 1.14151 D21 -3.05804 0.00039 0.00000 0.00945 0.00943 -3.04861 D22 3.12995 -0.00005 0.00000 0.00096 0.00093 3.13089 D23 -1.06416 -0.00014 0.00000 0.00134 0.00131 -1.06285 D24 1.03071 -0.00012 0.00000 -0.00047 -0.00050 1.03021 D25 1.09395 -0.00027 0.00000 -0.00029 -0.00023 1.09372 D26 -3.10017 -0.00036 0.00000 0.00009 0.00014 -3.10002 D27 -1.00529 -0.00035 0.00000 -0.00172 -0.00167 -1.00696 D28 -3.09565 0.00062 0.00000 0.00453 0.00455 -3.09110 D29 -1.01094 0.00078 0.00000 0.00430 0.00431 -1.00663 D30 1.10259 0.00081 0.00000 0.00487 0.00489 1.10748 D31 -0.91408 -0.00048 0.00000 -0.01266 -0.01256 -0.92664 D32 1.17063 -0.00033 0.00000 -0.01290 -0.01280 1.15783 D33 -2.99902 -0.00030 0.00000 -0.01232 -0.01222 -3.01124 D34 1.08299 -0.00050 0.00000 -0.01467 -0.01479 1.06820 D35 -3.11549 -0.00035 0.00000 -0.01491 -0.01502 -3.13051 D36 -1.00196 -0.00032 0.00000 -0.01433 -0.01445 -1.01640 Item Value Threshold Converged? Maximum Force 0.002578 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.085603 0.001800 NO RMS Displacement 0.020583 0.001200 NO Predicted change in Energy=-2.794668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156537 -1.562196 0.739039 2 6 0 0.132375 -0.057854 0.663772 3 6 0 1.625864 0.303881 0.886093 4 6 0 2.416638 -0.604014 1.833398 5 1 0 3.435385 -0.227708 1.954357 6 1 0 1.969371 -0.652881 2.830349 7 1 0 2.487225 -1.623721 1.451348 8 1 0 -1.199596 -1.762459 0.481082 9 1 0 0.468296 -2.135246 0.048125 10 1 0 0.013911 -1.952735 1.744855 11 1 0 1.688722 1.340096 1.232149 12 1 0 2.133766 0.285386 -0.084777 13 6 0 -0.763766 0.689688 1.663677 14 1 0 -1.819466 0.450676 1.509251 15 1 0 -0.513307 0.419035 2.694415 16 1 0 -0.648582 1.772394 1.567816 17 1 0 -0.138865 0.288038 -0.339394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533682 0.000000 3 C 2.584729 1.552671 0.000000 4 C 2.955835 2.623771 1.531987 0.000000 5 H 4.019921 3.550259 2.167520 1.092742 0.000000 6 H 3.117678 2.902183 2.193974 1.093776 1.759923 7 H 2.738731 2.935564 2.185660 1.091214 1.760932 8 H 1.092986 2.170990 3.523779 4.030868 5.099907 9 H 1.093694 2.192584 2.826924 3.054163 4.009495 10 H 1.092355 2.184800 2.903133 2.756807 3.837460 11 H 3.474397 2.167840 1.094279 2.161232 2.455693 12 H 3.055768 2.164186 1.095854 2.133177 2.472963 13 C 2.508916 1.536782 2.542403 3.437650 4.308014 14 H 2.722170 2.187035 3.504308 4.377444 5.317122 15 H 2.806430 2.183538 2.803451 3.220645 4.069168 16 H 3.471090 2.185634 2.791841 3.887598 4.563837 17 H 2.141657 1.095242 2.148567 3.470934 4.278149 6 7 8 9 10 6 H 0.000000 7 H 1.764184 0.000000 8 H 4.097874 3.814880 0.000000 9 H 3.491620 2.511328 1.763033 0.000000 10 H 2.586841 2.512305 1.762364 1.765976 0.000000 11 H 2.570013 3.077315 4.304919 3.869025 3.729691 12 H 3.066811 2.475743 3.952868 2.941244 3.584763 13 C 3.260928 3.995734 2.757082 3.479689 2.755680 14 H 4.161541 4.780592 2.517804 3.749098 3.032023 15 H 2.707614 3.836829 3.182569 3.806671 2.608623 16 H 3.785449 4.623900 3.738956 4.338955 3.787721 17 H 3.921385 3.709169 2.450075 2.528067 3.064066 11 12 13 14 15 11 H 0.000000 12 H 1.744927 0.000000 13 C 2.573703 3.408261 0.000000 14 H 3.629771 4.265711 1.093378 0.000000 15 H 2.799198 3.840412 1.094716 1.763991 0.000000 16 H 2.400529 3.561420 1.093028 1.766732 1.766099 17 H 2.629952 2.286851 2.136380 2.503670 3.059634 16 17 16 H 0.000000 17 H 2.469934 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2984375 3.6486230 2.9041638 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3769322650 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.46D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001246 -0.004122 0.000756 Rot= 1.000000 0.000604 -0.000036 0.000440 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.828938483 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649244 -0.000323443 -0.003889228 2 6 -0.001377955 0.001630074 0.007058012 3 6 0.001796200 -0.003623870 -0.006192562 4 6 -0.001010061 0.002368101 0.003102504 5 1 -0.000007656 -0.000012452 -0.000000386 6 1 -0.000001508 0.000009231 -0.000029310 7 1 0.000019332 -0.000014569 0.000030294 8 1 -0.000008016 -0.000002701 0.000004887 9 1 -0.000007094 0.000032323 -0.000006217 10 1 0.000017244 -0.000002736 0.000028508 11 1 -0.000028587 -0.000087536 0.000083058 12 1 0.000000286 0.000085000 -0.000039803 13 6 -0.000016612 -0.000012180 -0.000041615 14 1 -0.000015362 -0.000012727 -0.000023878 15 1 -0.000035716 0.000008257 -0.000038121 16 1 -0.000001758 0.000007596 -0.000021465 17 1 0.000028020 -0.000048368 -0.000024677 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058012 RMS 0.001662878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003472806 RMS 0.000666963 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 83 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-04 DEPred=-2.79D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.0735D+00 4.5603D-01 Trust test= 1.01D+00 RLast= 1.52D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00261 0.00335 0.01427 0.03557 Eigenvalues --- 0.03943 0.04220 0.04423 0.04660 0.04686 Eigenvalues --- 0.04897 0.04996 0.05084 0.05386 0.07742 Eigenvalues --- 0.10530 0.12035 0.12261 0.12383 0.12689 Eigenvalues --- 0.13139 0.14469 0.15155 0.15647 0.16068 Eigenvalues --- 0.17531 0.18336 0.22765 0.27099 0.27854 Eigenvalues --- 0.28803 0.30252 0.32738 0.33242 0.33637 Eigenvalues --- 0.33862 0.34032 0.34216 0.34232 0.34426 Eigenvalues --- 0.34614 0.34837 0.34866 0.353641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.27934103D-06 EMin= 2.43764984D-03 Quartic linear search produced a step of 0.03951. Iteration 1 RMS(Cart)= 0.00220550 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89824 -0.00002 0.00000 0.00004 0.00004 2.89828 R2 2.06544 0.00001 -0.00000 0.00003 0.00003 2.06547 R3 2.06678 -0.00002 -0.00001 -0.00006 -0.00007 2.06671 R4 2.06425 0.00003 -0.00001 0.00012 0.00011 2.06436 R5 2.93412 0.00001 0.00016 -0.00009 0.00007 2.93419 R6 2.90410 -0.00004 0.00003 -0.00057 -0.00054 2.90356 R7 2.06971 0.00000 -0.00002 0.00012 0.00010 2.06981 R8 2.89504 0.00001 -0.00000 -0.00003 -0.00003 2.89500 R9 2.06789 -0.00006 -0.00001 -0.00007 -0.00008 2.06780 R10 2.07086 0.00003 -0.00001 -0.00004 -0.00005 2.07082 R11 2.06498 -0.00001 0.00000 -0.00004 -0.00004 2.06495 R12 2.06694 -0.00003 0.00000 -0.00006 -0.00006 2.06687 R13 2.06210 0.00000 -0.00001 0.00006 0.00005 2.06215 R14 2.06619 0.00002 -0.00000 0.00004 0.00004 2.06623 R15 2.06871 -0.00005 0.00002 -0.00011 -0.00009 2.06862 R16 2.06552 0.00001 -0.00000 0.00003 0.00003 2.06555 A1 1.92614 0.00001 -0.00006 0.00023 0.00018 1.92632 A2 1.95553 -0.00004 0.00008 -0.00061 -0.00053 1.95500 A3 1.94601 -0.00001 0.00000 0.00010 0.00010 1.94612 A4 1.87561 0.00001 -0.00003 0.00009 0.00006 1.87567 A5 1.87624 0.00000 0.00001 0.00009 0.00009 1.87633 A6 1.88095 0.00002 -0.00000 0.00011 0.00011 1.88106 A7 1.98525 -0.00050 -0.00017 -0.00017 -0.00035 1.98490 A8 1.91277 0.00149 0.00107 -0.00027 0.00079 1.91356 A9 1.88396 -0.00109 -0.00086 -0.00040 -0.00126 1.88270 A10 1.93308 0.00011 -0.00022 0.00217 0.00195 1.93503 A11 1.87107 -0.00003 0.00012 -0.00095 -0.00083 1.87024 A12 1.87330 -0.00004 0.00002 -0.00049 -0.00046 1.87285 A13 2.03417 0.00008 0.00012 0.00023 0.00035 2.03452 A14 1.89774 0.00002 0.00010 -0.00086 -0.00076 1.89698 A15 1.89128 -0.00005 -0.00004 0.00063 0.00058 1.89185 A16 1.91344 -0.00142 -0.00107 -0.00063 -0.00169 1.91175 A17 1.87401 0.00139 0.00096 0.00047 0.00144 1.87545 A18 1.84370 0.00000 -0.00007 0.00020 0.00014 1.84384 A19 1.92366 0.00001 -0.00004 0.00007 0.00003 1.92370 A20 1.95953 -0.00003 0.00004 -0.00066 -0.00062 1.95891 A21 1.95055 0.00006 -0.00001 0.00076 0.00075 1.95129 A22 1.87101 0.00001 -0.00001 0.00007 0.00006 1.87107 A23 1.87575 -0.00003 0.00002 -0.00011 -0.00009 1.87566 A24 1.87950 -0.00001 0.00000 -0.00014 -0.00014 1.87936 A25 1.94422 -0.00004 0.00006 -0.00071 -0.00065 1.94357 A26 1.93793 0.00004 -0.00008 0.00071 0.00063 1.93857 A27 1.94263 -0.00002 0.00001 -0.00011 -0.00010 1.94253 A28 1.87532 -0.00000 0.00002 -0.00007 -0.00005 1.87528 A29 1.88168 0.00001 0.00001 0.00000 0.00001 1.88169 A30 1.87902 0.00001 -0.00002 0.00018 0.00017 1.87919 D1 -3.04711 0.00067 0.00009 -0.00113 -0.00104 -3.04815 D2 1.06171 -0.00027 -0.00032 -0.00365 -0.00397 1.05774 D3 -0.97323 -0.00041 -0.00046 -0.00270 -0.00315 -0.97638 D4 -0.95777 0.00067 0.00007 -0.00125 -0.00119 -0.95896 D5 -3.13214 -0.00027 -0.00034 -0.00377 -0.00411 -3.13625 D6 1.11611 -0.00042 -0.00048 -0.00282 -0.00329 1.11281 D7 1.15215 0.00066 0.00012 -0.00146 -0.00134 1.15081 D8 -1.02222 -0.00027 -0.00029 -0.00397 -0.00427 -1.02649 D9 -3.05716 -0.00042 -0.00043 -0.00302 -0.00345 -3.06061 D10 -0.55851 -0.00347 0.00000 0.00000 0.00000 -0.55851 D11 -2.73100 -0.00164 0.00126 0.00140 0.00266 -2.72834 D12 1.55627 -0.00163 0.00131 0.00127 0.00258 1.55885 D13 1.60491 -0.00179 0.00111 0.00121 0.00232 1.60723 D14 -0.56758 0.00005 0.00237 0.00261 0.00498 -0.56260 D15 -2.56350 0.00006 0.00242 0.00248 0.00490 -2.55860 D16 -2.63974 -0.00179 0.00110 0.00124 0.00234 -2.63740 D17 1.47096 0.00005 0.00236 0.00264 0.00500 1.47596 D18 -0.52496 0.00006 0.00241 0.00251 0.00492 -0.52004 D19 -0.94793 0.00034 0.00043 -0.00161 -0.00118 -0.94911 D20 1.14151 0.00034 0.00044 -0.00169 -0.00125 1.14027 D21 -3.04861 0.00036 0.00037 -0.00105 -0.00068 -3.04929 D22 3.13089 -0.00018 0.00004 -0.00275 -0.00271 3.12817 D23 -1.06285 -0.00018 0.00005 -0.00283 -0.00278 -1.06563 D24 1.03021 -0.00016 -0.00002 -0.00219 -0.00221 1.02800 D25 1.09372 -0.00019 -0.00001 -0.00249 -0.00250 1.09122 D26 -3.10002 -0.00019 0.00001 -0.00258 -0.00257 -3.10259 D27 -1.00696 -0.00017 -0.00007 -0.00194 -0.00200 -1.00896 D28 -3.09110 0.00073 0.00018 0.00091 0.00109 -3.09001 D29 -1.00663 0.00072 0.00017 0.00061 0.00078 -1.00585 D30 1.10748 0.00072 0.00019 0.00050 0.00070 1.10818 D31 -0.92664 -0.00037 -0.00050 -0.00061 -0.00110 -0.92774 D32 1.15783 -0.00038 -0.00051 -0.00090 -0.00141 1.15643 D33 -3.01124 -0.00038 -0.00048 -0.00101 -0.00149 -3.01273 D34 1.06820 -0.00034 -0.00058 -0.00044 -0.00103 1.06718 D35 -3.13051 -0.00035 -0.00059 -0.00073 -0.00133 -3.13184 D36 -1.01640 -0.00035 -0.00057 -0.00084 -0.00142 -1.01782 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.008929 0.001800 NO RMS Displacement 0.002205 0.001200 NO Predicted change in Energy=-1.508769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156413 -1.562234 0.740214 2 6 0 0.132370 -0.057829 0.665284 3 6 0 1.626209 0.303355 0.886388 4 6 0 2.418012 -0.604921 1.832441 5 1 0 3.436569 -0.228119 1.953280 6 1 0 1.970958 -0.654348 2.829423 7 1 0 2.489158 -1.624559 1.450230 8 1 0 -1.199967 -1.762523 0.484225 9 1 0 0.467171 -2.134347 0.047455 10 1 0 0.016294 -1.953568 1.745400 11 1 0 1.688702 1.338543 1.235429 12 1 0 2.133156 0.287919 -0.085007 13 6 0 -0.765153 0.690609 1.662840 14 1 0 -1.820595 0.452363 1.505340 15 1 0 -0.518032 0.420072 2.694360 16 1 0 -0.648802 1.773193 1.566817 17 1 0 -0.138204 0.286775 -0.338564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533703 0.000000 3 C 2.584478 1.552706 0.000000 4 C 2.955853 2.624066 1.531970 0.000000 5 H 4.020064 3.550445 2.167516 1.092722 0.000000 6 H 3.116851 2.901679 2.193498 1.093743 1.759919 7 H 2.739900 2.936874 2.186195 1.091242 1.760879 8 H 1.093001 2.171149 3.523756 4.030819 5.099999 9 H 1.093657 2.192198 2.826582 3.054684 4.010386 10 H 1.092414 2.184937 2.902314 2.755843 3.836492 11 H 3.473354 2.167277 1.094235 2.159947 2.454542 12 H 3.057153 2.164630 1.095829 2.134224 2.473821 13 C 2.509403 1.536498 2.543906 3.440887 4.310787 14 H 2.722777 2.186335 3.505105 4.380711 5.319913 15 H 2.806953 2.183704 2.807162 3.227052 4.075319 16 H 3.471424 2.185322 2.792684 3.889901 4.565617 17 H 2.140777 1.095295 2.148007 3.470248 4.277460 6 7 8 9 10 6 H 0.000000 7 H 1.764090 0.000000 8 H 4.096678 3.815998 0.000000 9 H 3.491578 2.513183 1.763057 0.000000 10 H 2.585303 2.512057 1.762484 1.766066 0.000000 11 H 2.567508 3.076824 4.304106 3.868382 3.727601 12 H 3.067259 2.478157 3.954497 2.942860 3.585493 13 C 3.264373 3.999468 2.756094 3.479722 2.758468 14 H 4.165799 4.784413 2.516659 3.748382 3.036493 15 H 2.714349 3.843379 3.180165 3.808121 2.611550 16 H 3.788175 4.626565 3.738593 4.338516 3.789853 17 H 3.920512 3.708909 2.450295 2.525336 3.063644 11 12 13 14 15 11 H 0.000000 12 H 1.744965 0.000000 13 C 2.573695 3.408420 0.000000 14 H 3.629508 4.264785 1.093400 0.000000 15 H 2.800311 3.843325 1.094665 1.763939 0.000000 16 H 2.400555 3.560036 1.093044 1.766768 1.766180 17 H 2.630827 2.285469 2.135829 2.501567 3.059520 16 17 16 H 0.000000 17 H 2.469944 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3022257 3.6459279 2.9016976 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3599661704 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.46D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000115 -0.000366 0.000331 Rot= 1.000000 0.000077 -0.000057 0.000040 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.828939976 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627785 -0.000311547 -0.003758428 2 6 -0.001328579 0.001420174 0.006569906 3 6 0.001687486 -0.003390379 -0.005838346 4 6 -0.001002027 0.002266453 0.003025694 5 1 0.000002088 -0.000001808 -0.000000518 6 1 0.000006378 0.000002403 -0.000004187 7 1 0.000001583 -0.000000066 0.000002435 8 1 0.000002795 0.000001393 0.000003995 9 1 0.000002806 -0.000000470 0.000005075 10 1 -0.000004518 -0.000003366 -0.000001786 11 1 -0.000002599 0.000004012 -0.000004172 12 1 0.000000380 0.000000393 -0.000000959 13 6 0.000014563 0.000005050 0.000009598 14 1 -0.000003487 0.000003292 -0.000001662 15 1 -0.000001240 0.000001624 -0.000003794 16 1 -0.000005322 -0.000000440 -0.000003861 17 1 0.000001907 0.000003280 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569906 RMS 0.001567360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003357512 RMS 0.000643859 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 83 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-06 DEPred=-1.51D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.0735D+00 5.0087D-02 Trust test= 9.89D-01 RLast= 1.67D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00248 0.00260 0.00335 0.01409 0.03540 Eigenvalues --- 0.03943 0.04219 0.04419 0.04657 0.04686 Eigenvalues --- 0.04898 0.04990 0.05079 0.05388 0.07742 Eigenvalues --- 0.10569 0.12040 0.12298 0.12382 0.12741 Eigenvalues --- 0.13151 0.14481 0.15152 0.15640 0.16068 Eigenvalues --- 0.17561 0.18342 0.22766 0.27103 0.27868 Eigenvalues --- 0.28787 0.30254 0.32743 0.33248 0.33636 Eigenvalues --- 0.33862 0.34031 0.34212 0.34223 0.34419 Eigenvalues --- 0.34613 0.34840 0.34868 0.353671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.96761906D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95683 0.04317 Iteration 1 RMS(Cart)= 0.00023535 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89828 0.00001 -0.00000 0.00000 -0.00000 2.89828 R2 2.06547 -0.00000 -0.00000 -0.00001 -0.00001 2.06546 R3 2.06671 -0.00000 0.00000 -0.00001 -0.00000 2.06671 R4 2.06436 -0.00000 -0.00000 0.00001 0.00000 2.06436 R5 2.93419 0.00001 -0.00000 0.00003 0.00003 2.93422 R6 2.90356 0.00000 0.00002 -0.00001 0.00001 2.90357 R7 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 R8 2.89500 0.00001 0.00000 0.00002 0.00003 2.89503 R9 2.06780 0.00000 0.00000 0.00000 0.00001 2.06781 R10 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 R11 2.06495 0.00000 0.00000 0.00000 0.00001 2.06495 R12 2.06687 -0.00001 0.00000 -0.00002 -0.00002 2.06686 R13 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R14 2.06623 0.00000 -0.00000 0.00001 0.00001 2.06624 R15 2.06862 -0.00000 0.00000 -0.00002 -0.00001 2.06861 R16 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 A1 1.92632 -0.00000 -0.00001 -0.00001 -0.00001 1.92630 A2 1.95500 -0.00000 0.00002 -0.00003 -0.00000 1.95500 A3 1.94612 0.00001 -0.00000 0.00005 0.00004 1.94616 A4 1.87567 0.00000 -0.00000 0.00004 0.00004 1.87571 A5 1.87633 -0.00000 -0.00000 -0.00004 -0.00004 1.87629 A6 1.88106 -0.00000 -0.00000 -0.00002 -0.00003 1.88104 A7 1.98490 -0.00041 0.00002 0.00003 0.00004 1.98494 A8 1.91356 0.00148 -0.00003 0.00010 0.00007 1.91363 A9 1.88270 -0.00109 0.00005 -0.00005 0.00001 1.88271 A10 1.93503 -0.00006 -0.00008 0.00003 -0.00006 1.93497 A11 1.87024 0.00001 0.00004 -0.00009 -0.00005 1.87019 A12 1.87285 0.00002 0.00002 -0.00003 -0.00002 1.87283 A13 2.03452 0.00002 -0.00001 0.00002 0.00000 2.03452 A14 1.89698 0.00005 0.00003 -0.00004 -0.00001 1.89697 A15 1.89185 -0.00004 -0.00002 0.00000 -0.00002 1.89183 A16 1.91175 -0.00133 0.00007 -0.00002 0.00006 1.91181 A17 1.87545 0.00134 -0.00006 0.00005 -0.00001 1.87543 A18 1.84384 -0.00001 -0.00001 -0.00001 -0.00002 1.84383 A19 1.92370 0.00000 -0.00000 -0.00001 -0.00001 1.92369 A20 1.95891 0.00000 0.00003 -0.00000 0.00002 1.95894 A21 1.95129 0.00000 -0.00003 0.00004 0.00001 1.95130 A22 1.87107 -0.00000 -0.00000 -0.00002 -0.00002 1.87104 A23 1.87566 -0.00000 0.00000 -0.00003 -0.00002 1.87564 A24 1.87936 -0.00000 0.00001 0.00001 0.00001 1.87938 A25 1.94357 0.00000 0.00003 -0.00001 0.00001 1.94358 A26 1.93857 0.00000 -0.00003 0.00004 0.00002 1.93858 A27 1.94253 0.00000 0.00000 -0.00001 -0.00001 1.94252 A28 1.87528 -0.00000 0.00000 0.00001 0.00001 1.87529 A29 1.88169 -0.00000 -0.00000 -0.00006 -0.00006 1.88163 A30 1.87919 0.00000 -0.00001 0.00003 0.00003 1.87921 D1 -3.04815 0.00059 0.00004 0.00032 0.00037 -3.04778 D2 1.05774 -0.00019 0.00017 0.00018 0.00035 1.05810 D3 -0.97638 -0.00040 0.00014 0.00019 0.00033 -0.97605 D4 -0.95896 0.00059 0.00005 0.00035 0.00040 -0.95855 D5 -3.13625 -0.00019 0.00018 0.00021 0.00039 -3.13586 D6 1.11281 -0.00039 0.00014 0.00023 0.00037 1.11318 D7 1.15081 0.00059 0.00006 0.00034 0.00040 1.15121 D8 -1.02649 -0.00019 0.00018 0.00020 0.00039 -1.02610 D9 -3.06061 -0.00039 0.00015 0.00021 0.00036 -3.06024 D10 -0.55851 -0.00336 -0.00000 0.00000 -0.00000 -0.55851 D11 -2.72834 -0.00162 -0.00011 0.00004 -0.00007 -2.72841 D12 1.55885 -0.00161 -0.00011 0.00007 -0.00004 1.55881 D13 1.60723 -0.00175 -0.00010 0.00018 0.00008 1.60731 D14 -0.56260 -0.00001 -0.00021 0.00022 0.00001 -0.56259 D15 -2.55860 0.00000 -0.00021 0.00026 0.00004 -2.55855 D16 -2.63740 -0.00175 -0.00010 0.00010 0.00000 -2.63740 D17 1.47596 -0.00002 -0.00022 0.00015 -0.00007 1.47589 D18 -0.52004 -0.00001 -0.00021 0.00018 -0.00003 -0.52007 D19 -0.94911 0.00034 0.00005 0.00017 0.00022 -0.94889 D20 1.14027 0.00034 0.00005 0.00020 0.00025 1.14052 D21 -3.04929 0.00034 0.00003 0.00026 0.00029 -3.04900 D22 3.12817 -0.00018 0.00012 0.00003 0.00015 3.12832 D23 -1.06563 -0.00018 0.00012 0.00007 0.00019 -1.06545 D24 1.02800 -0.00018 0.00010 0.00013 0.00022 1.02822 D25 1.09122 -0.00016 0.00011 0.00014 0.00025 1.09147 D26 -3.10259 -0.00016 0.00011 0.00018 0.00029 -3.10230 D27 -1.00896 -0.00016 0.00009 0.00024 0.00032 -1.00864 D28 -3.09001 0.00068 -0.00005 -0.00045 -0.00049 -3.09051 D29 -1.00585 0.00068 -0.00003 -0.00048 -0.00051 -1.00636 D30 1.10818 0.00068 -0.00003 -0.00044 -0.00047 1.10771 D31 -0.92774 -0.00036 0.00005 -0.00050 -0.00046 -0.92819 D32 1.15643 -0.00036 0.00006 -0.00053 -0.00047 1.15596 D33 -3.01273 -0.00035 0.00006 -0.00049 -0.00043 -3.01316 D34 1.06718 -0.00033 0.00004 -0.00050 -0.00045 1.06672 D35 -3.13184 -0.00033 0.00006 -0.00053 -0.00047 -3.13231 D36 -1.01782 -0.00033 0.00006 -0.00049 -0.00043 -1.01825 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.391504D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5527 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5365 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0942 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0 ! ! R16 R(13,16) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.3698 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0131 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5044 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.468 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.506 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7771 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7263 -DE/DX = -0.0004 ! ! A8 A(1,2,13) 109.6391 -DE/DX = 0.0015 ! ! A9 A(1,2,17) 107.871 -DE/DX = -0.0011 ! ! A10 A(3,2,13) 110.8688 -DE/DX = -0.0001 ! ! A11 A(3,2,17) 107.157 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.3062 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5694 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.689 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.3952 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5352 -DE/DX = -0.0013 ! ! A17 A(4,3,12) 107.4553 -DE/DX = 0.0013 ! ! A18 A(11,3,12) 105.6444 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2197 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2373 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8008 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2041 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4674 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6794 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3582 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.0717 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2987 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4455 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8127 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6696 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.6459 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) 60.6042 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -55.9424 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -54.9441 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) -179.694 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 63.7594 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 65.9366 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -58.8133 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -175.3599 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -32.0002 -DE/DX = -0.0034 ! ! D11 D(1,2,3,11) -156.3223 -DE/DX = -0.0016 ! ! D12 D(1,2,3,12) 89.3155 -DE/DX = -0.0016 ! ! D13 D(13,2,3,4) 92.0875 -DE/DX = -0.0017 ! ! D14 D(13,2,3,11) -32.2347 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -146.5968 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -151.1117 -DE/DX = -0.0018 ! ! D17 D(17,2,3,11) 84.5662 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -29.796 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.3801 -DE/DX = 0.0003 ! ! D20 D(1,2,13,15) 65.3325 -DE/DX = 0.0003 ! ! D21 D(1,2,13,16) -174.7114 -DE/DX = 0.0003 ! ! D22 D(3,2,13,14) 179.2312 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -61.0562 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 58.8999 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 62.5222 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) -177.7653 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -57.8092 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -177.0446 -DE/DX = 0.0007 ! ! D29 D(2,3,4,6) -57.6307 -DE/DX = 0.0007 ! ! D30 D(2,3,4,7) 63.4939 -DE/DX = 0.0007 ! ! D31 D(11,3,4,5) -53.1554 -DE/DX = -0.0004 ! ! D32 D(11,3,4,6) 66.2585 -DE/DX = -0.0004 ! ! D33 D(11,3,4,7) -172.6169 -DE/DX = -0.0004 ! ! D34 D(12,3,4,5) 61.1447 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) -179.4413 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -58.3167 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00938468 RMS(Int)= 0.00630314 Iteration 2 RMS(Cart)= 0.00005036 RMS(Int)= 0.00630306 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00630306 Iteration 1 RMS(Cart)= 0.00626410 RMS(Int)= 0.00421259 Iteration 2 RMS(Cart)= 0.00418292 RMS(Int)= 0.00465610 Iteration 3 RMS(Cart)= 0.00279387 RMS(Int)= 0.00535669 Iteration 4 RMS(Cart)= 0.00186642 RMS(Int)= 0.00594485 Iteration 5 RMS(Cart)= 0.00124701 RMS(Int)= 0.00637640 Iteration 6 RMS(Cart)= 0.00083324 RMS(Int)= 0.00667855 Iteration 7 RMS(Cart)= 0.00055679 RMS(Int)= 0.00688575 Iteration 8 RMS(Cart)= 0.00037208 RMS(Int)= 0.00702638 Iteration 9 RMS(Cart)= 0.00024865 RMS(Int)= 0.00712125 Iteration 10 RMS(Cart)= 0.00016617 RMS(Int)= 0.00718504 Iteration 11 RMS(Cart)= 0.00011105 RMS(Int)= 0.00722784 Iteration 12 RMS(Cart)= 0.00007422 RMS(Int)= 0.00725652 Iteration 13 RMS(Cart)= 0.00004960 RMS(Int)= 0.00727571 Iteration 14 RMS(Cart)= 0.00003315 RMS(Int)= 0.00728856 Iteration 15 RMS(Cart)= 0.00002215 RMS(Int)= 0.00729715 Iteration 16 RMS(Cart)= 0.00001480 RMS(Int)= 0.00730289 Iteration 17 RMS(Cart)= 0.00000989 RMS(Int)= 0.00730673 Iteration 18 RMS(Cart)= 0.00000661 RMS(Int)= 0.00730930 Iteration 19 RMS(Cart)= 0.00000442 RMS(Int)= 0.00731101 Iteration 20 RMS(Cart)= 0.00000295 RMS(Int)= 0.00731216 Iteration 21 RMS(Cart)= 0.00000197 RMS(Int)= 0.00731293 Iteration 22 RMS(Cart)= 0.00000132 RMS(Int)= 0.00731344 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00731378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159420 -1.552584 0.765768 2 6 0 0.140736 -0.052333 0.658520 3 6 0 1.629036 0.318097 0.900886 4 6 0 2.427372 -0.617903 1.813962 5 1 0 3.445310 -0.242072 1.942833 6 1 0 1.984584 -0.700883 2.810660 7 1 0 2.499966 -1.624481 1.398692 8 1 0 -1.201791 -1.751646 0.504086 9 1 0 0.466936 -2.145092 0.092889 10 1 0 0.000537 -1.921431 1.781545 11 1 0 1.678461 1.351984 1.255864 12 1 0 2.149288 0.311098 -0.063563 13 6 0 -0.775972 0.684386 1.647350 14 1 0 -1.827070 0.436129 1.476686 15 1 0 -0.538412 0.413477 2.681013 16 1 0 -0.669311 1.768338 1.555560 17 1 0 -0.118817 0.295298 -0.347196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533737 0.000000 3 C 2.591578 1.552738 0.000000 4 C 2.943438 2.623664 1.532038 0.000000 5 H 4.012107 3.550446 2.167554 1.092728 0.000000 6 H 3.082813 2.907249 2.193621 1.093780 1.759930 7 H 2.734611 2.930097 2.186307 1.091292 1.760914 8 H 1.092996 2.171151 3.529146 4.021439 5.093560 9 H 1.093688 2.192256 2.840886 3.022863 3.989296 10 H 1.092446 2.185033 2.905694 2.754953 3.835717 11 H 3.471961 2.166454 1.094246 2.180090 2.476832 12 H 3.080784 2.165125 1.095843 2.113166 2.451794 13 C 2.482209 1.536520 2.544689 3.461955 4.331843 14 H 2.690992 2.186379 3.505730 4.396022 5.336220 15 H 2.770775 2.183735 2.806382 3.257514 4.104229 16 H 3.451418 2.185338 2.795389 3.917954 4.595850 17 H 2.157546 1.095300 2.147841 3.462314 4.270363 6 7 8 9 10 6 H 0.000000 7 H 1.764173 0.000000 8 H 4.071532 3.810445 0.000000 9 H 3.431512 2.471713 1.763103 0.000000 10 H 2.546617 2.545958 1.762476 1.766101 0.000000 11 H 2.593331 3.091053 4.300412 3.879413 3.715779 12 H 3.051621 2.451047 3.975786 2.981217 3.606347 13 C 3.300445 4.015529 2.724450 3.459352 2.722363 14 H 4.195354 4.793270 2.474527 3.720223 2.998529 15 H 2.761180 3.876772 3.141153 3.775630 2.559551 16 H 3.836077 4.645443 3.712064 4.329596 3.756882 17 H 3.922848 3.686692 2.467285 2.547996 3.075658 11 12 13 14 15 11 H 0.000000 12 H 1.745282 0.000000 13 C 2.573556 3.409357 0.000000 14 H 3.629917 4.266078 1.093418 0.000000 15 H 2.797565 3.842774 1.094663 1.763960 0.000000 16 H 2.403165 3.562248 1.093048 1.766751 1.766190 17 H 2.629942 2.285825 2.135757 2.502900 3.059424 16 17 16 H 0.000000 17 H 2.468476 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3920625 3.6294711 2.8963474 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4584793500 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.18D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000202 0.000131 0.000060 Rot= 1.000000 0.000571 -0.000319 0.000117 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.827932327 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002454773 -0.001384774 -0.007172282 2 6 -0.003609422 0.001374371 0.010351062 3 6 0.002841236 -0.006273463 -0.009083260 4 6 -0.001575202 0.003978596 0.005816680 5 1 0.000015886 0.000022524 0.000030386 6 1 0.000344079 -0.000249753 0.000241016 7 1 -0.000270542 0.000375436 -0.000245170 8 1 0.000136266 0.000105941 -0.000068836 9 1 -0.000233625 -0.000578185 0.000039204 10 1 0.000121742 0.000412305 -0.000154818 11 1 0.001029857 -0.001010024 0.001554487 12 1 -0.001238263 0.001612052 -0.001104693 13 6 0.000391176 0.002987673 -0.000213215 14 1 0.000118701 0.000064093 -0.000084134 15 1 0.000139068 -0.000016240 -0.000098334 16 1 -0.000246181 0.000326138 0.000306672 17 1 -0.000419547 -0.001746691 -0.000114766 ------------------------------------------------------------------- Cartesian Forces: Max 0.010351062 RMS 0.002755400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006219819 RMS 0.001385758 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 84 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00260 0.00335 0.01408 0.03546 Eigenvalues --- 0.03925 0.04199 0.04424 0.04658 0.04685 Eigenvalues --- 0.04900 0.04991 0.05079 0.05393 0.07744 Eigenvalues --- 0.10575 0.12041 0.12300 0.12382 0.12752 Eigenvalues --- 0.13148 0.14475 0.15155 0.15644 0.16061 Eigenvalues --- 0.17567 0.18344 0.22742 0.27100 0.27869 Eigenvalues --- 0.28792 0.30250 0.32743 0.33249 0.33633 Eigenvalues --- 0.33857 0.34033 0.34212 0.34224 0.34418 Eigenvalues --- 0.34614 0.34840 0.34871 0.353671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.75642008D-04 EMin= 2.47732787D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02195057 RMS(Int)= 0.00031583 Iteration 2 RMS(Cart)= 0.00035467 RMS(Int)= 0.00007144 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007144 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89834 0.00041 0.00000 0.00023 0.00023 2.89857 R2 2.06546 -0.00013 0.00000 -0.00011 -0.00011 2.06536 R3 2.06677 0.00016 0.00000 -0.00039 -0.00039 2.06638 R4 2.06442 -0.00027 0.00000 -0.00005 -0.00005 2.06437 R5 2.93425 0.00030 0.00000 0.00430 0.00430 2.93855 R6 2.90360 0.00131 0.00000 0.00039 0.00039 2.90399 R7 2.06982 -0.00035 0.00000 -0.00041 -0.00041 2.06940 R8 2.89513 0.00019 0.00000 0.00014 0.00014 2.89527 R9 2.06783 -0.00040 0.00000 -0.00034 -0.00034 2.06749 R10 2.07084 0.00037 0.00000 -0.00018 -0.00018 2.07066 R11 2.06496 0.00003 0.00000 0.00008 0.00008 2.06504 R12 2.06694 0.00010 0.00000 -0.00030 -0.00030 2.06665 R13 2.06224 -0.00027 0.00000 -0.00017 -0.00017 2.06207 R14 2.06626 -0.00012 0.00000 0.00010 0.00010 2.06636 R15 2.06861 -0.00006 0.00000 0.00016 0.00016 2.06877 R16 2.06556 0.00027 0.00000 -0.00003 -0.00003 2.06553 A1 1.92628 -0.00021 0.00000 -0.00122 -0.00122 1.92506 A2 1.95500 0.00100 0.00000 0.00141 0.00141 1.95641 A3 1.94618 -0.00066 0.00000 0.00043 0.00043 1.94661 A4 1.87571 -0.00032 0.00000 -0.00040 -0.00040 1.87531 A5 1.87629 0.00031 0.00000 -0.00007 -0.00007 1.87622 A6 1.88104 -0.00012 0.00000 -0.00021 -0.00021 1.88083 A7 1.99328 -0.00147 0.00000 -0.00430 -0.00446 1.98882 A8 1.88309 0.00532 0.00000 0.02825 0.02830 1.91140 A9 1.90528 -0.00280 0.00000 -0.02286 -0.02289 1.88240 A10 1.93587 -0.00202 0.00000 -0.00353 -0.00361 1.93226 A11 1.86998 0.00131 0.00000 0.00211 0.00198 1.87196 A12 1.87272 -0.00043 0.00000 -0.00052 -0.00035 1.87238 A13 2.03392 0.00095 0.00000 0.00378 0.00362 2.03754 A14 1.89582 0.00101 0.00000 0.00225 0.00211 1.89793 A15 1.89247 -0.00148 0.00000 -0.00056 -0.00079 1.89167 A16 1.93946 -0.00377 0.00000 -0.02817 -0.02811 1.91135 A17 1.84755 0.00330 0.00000 0.02533 0.02533 1.87288 A18 1.84429 -0.00001 0.00000 -0.00193 -0.00173 1.84256 A19 1.92366 -0.00001 0.00000 -0.00100 -0.00100 1.92266 A20 1.95896 0.00083 0.00000 0.00080 0.00080 1.95976 A21 1.95131 -0.00079 0.00000 0.00047 0.00047 1.95178 A22 1.87103 -0.00030 0.00000 -0.00033 -0.00033 1.87070 A23 1.87564 0.00026 0.00000 0.00005 0.00005 1.87570 A24 1.87938 0.00000 0.00000 -0.00003 -0.00003 1.87935 A25 1.94358 -0.00015 0.00000 0.00081 0.00081 1.94440 A26 1.93859 -0.00030 0.00000 -0.00110 -0.00110 1.93749 A27 1.94252 0.00067 0.00000 -0.00003 -0.00003 1.94248 A28 1.87529 0.00017 0.00000 0.00062 0.00062 1.87592 A29 1.88163 -0.00023 0.00000 -0.00027 -0.00027 1.88137 A30 1.87920 -0.00018 0.00000 -0.00002 -0.00002 1.87918 D1 -3.06017 0.00046 0.00000 0.00427 0.00424 -3.05593 D2 1.06209 0.00006 0.00000 -0.00959 -0.00968 1.05240 D3 -0.96767 -0.00085 0.00000 -0.01228 -0.01215 -0.97982 D4 -0.97095 0.00057 0.00000 0.00387 0.00383 -0.96712 D5 -3.13188 0.00017 0.00000 -0.01000 -0.01009 3.14122 D6 1.12155 -0.00074 0.00000 -0.01268 -0.01256 1.10899 D7 1.13883 0.00064 0.00000 0.00489 0.00485 1.14369 D8 -1.02210 0.00024 0.00000 -0.00897 -0.00907 -1.03116 D9 -3.05185 -0.00067 0.00000 -0.01166 -0.01154 -3.06339 D10 -0.48870 -0.00622 0.00000 0.00000 -0.00000 -0.48870 D11 -2.69468 -0.00269 0.00000 0.03358 0.03361 -2.66107 D12 1.59226 -0.00243 0.00000 0.03498 0.03496 1.62723 D13 1.64359 -0.00184 0.00000 0.03140 0.03135 1.67495 D14 -0.56239 0.00169 0.00000 0.06498 0.06497 -0.49742 D15 -2.55863 0.00195 0.00000 0.06638 0.06632 -2.49231 D16 -2.60088 -0.00268 0.00000 0.03012 0.03015 -2.57073 D17 1.47632 0.00085 0.00000 0.06370 0.06376 1.54009 D18 -0.51992 0.00111 0.00000 0.06509 0.06512 -0.45480 D19 -0.95598 0.00047 0.00000 0.00969 0.00968 -0.94630 D20 1.13344 0.00038 0.00000 0.01028 0.01028 1.14371 D21 -3.05610 0.00039 0.00000 0.00950 0.00949 -3.04660 D22 3.13194 -0.00006 0.00000 -0.00239 -0.00243 3.12951 D23 -1.06182 -0.00014 0.00000 -0.00179 -0.00184 -1.06366 D24 1.03183 -0.00013 0.00000 -0.00258 -0.00262 1.02921 D25 1.09492 -0.00028 0.00000 -0.00271 -0.00266 1.09226 D26 -3.09885 -0.00037 0.00000 -0.00211 -0.00206 -3.10092 D27 -1.00520 -0.00035 0.00000 -0.00290 -0.00285 -1.00805 D28 -3.10473 0.00064 0.00000 0.00199 0.00201 -3.10272 D29 -1.02061 0.00080 0.00000 0.00142 0.00144 -1.01917 D30 1.09349 0.00083 0.00000 0.00229 0.00231 1.09580 D31 -0.92065 -0.00050 0.00000 -0.01664 -0.01653 -0.93718 D32 1.16348 -0.00034 0.00000 -0.01721 -0.01710 1.14637 D33 -3.00562 -0.00032 0.00000 -0.01634 -0.01623 -3.02185 D34 1.07341 -0.00052 0.00000 -0.01861 -0.01874 1.05467 D35 -3.12564 -0.00036 0.00000 -0.01919 -0.01932 3.13822 D36 -1.01155 -0.00033 0.00000 -0.01831 -0.01844 -1.02999 Item Value Threshold Converged? Maximum Force 0.002605 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.090939 0.001800 NO RMS Displacement 0.021936 0.001200 NO Predicted change in Energy=-2.956124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155819 -1.562854 0.766603 2 6 0 0.133536 -0.059705 0.668966 3 6 0 1.624152 0.313049 0.908098 4 6 0 2.433407 -0.625216 1.809284 5 1 0 3.449313 -0.242873 1.935382 6 1 0 1.997402 -0.719443 2.807799 7 1 0 2.510968 -1.627809 1.385597 8 1 0 -1.197093 -1.766341 0.504194 9 1 0 0.473159 -2.147590 0.089718 10 1 0 0.006842 -1.937494 1.779799 11 1 0 1.672628 1.331824 1.303987 12 1 0 2.131098 0.350265 -0.062614 13 6 0 -0.780102 0.703142 1.641002 14 1 0 -1.832769 0.458495 1.474502 15 1 0 -0.544461 0.451922 2.680154 16 1 0 -0.666356 1.784250 1.527063 17 1 0 -0.124472 0.266757 -0.343979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533857 0.000000 3 C 2.589852 1.555014 0.000000 4 C 2.944562 2.628600 1.532113 0.000000 5 H 4.013150 3.554116 2.166927 1.092772 0.000000 6 H 3.084507 2.912706 2.194133 1.093623 1.759623 7 H 2.738453 2.936783 2.186635 1.091200 1.760909 8 H 1.092940 2.170329 3.527949 4.023178 5.094933 9 H 1.093482 2.193202 2.837124 3.019454 3.986466 10 H 1.092419 2.185428 2.905253 2.758833 3.840124 11 H 3.465712 2.169887 1.094066 2.159656 2.456611 12 H 3.094773 2.166458 1.095747 2.132360 2.466069 13 C 2.507797 1.536725 2.543573 3.481307 4.343910 14 H 2.720135 2.187184 3.506034 4.414382 5.348338 15 H 2.805716 2.183190 2.803989 3.284256 4.121608 16 H 3.470166 2.185481 2.791770 3.936205 4.605940 17 H 2.140526 1.095081 2.151169 3.460478 4.269327 6 7 8 9 10 6 H 0.000000 7 H 1.763954 0.000000 8 H 4.075216 3.813893 0.000000 9 H 3.427956 2.470251 1.762636 0.000000 10 H 2.550051 2.553810 1.762363 1.765777 0.000000 11 H 2.564102 3.077157 4.298092 3.875499 3.699956 12 H 3.066174 2.480805 3.984739 3.001873 3.625023 13 C 3.331620 4.041003 2.750375 3.479055 2.758896 14 H 4.223201 4.819607 2.509079 3.745212 3.036139 15 H 2.801688 3.916222 3.175125 3.808329 2.612256 16 H 3.873547 4.664498 3.732912 4.338643 3.790574 17 H 3.925384 3.677819 2.450183 2.524743 3.063723 11 12 13 14 15 11 H 0.000000 12 H 1.743919 0.000000 13 C 2.554350 3.391447 0.000000 14 H 3.616571 4.252844 1.093473 0.000000 15 H 2.753824 3.832979 1.094748 1.764476 0.000000 16 H 2.392760 3.522660 1.093030 1.766609 1.766232 17 H 2.660776 2.274585 2.135517 2.502381 3.058767 16 17 16 H 0.000000 17 H 2.469255 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3618547 3.6282206 2.8730396 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2261100161 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.22D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001573 -0.004300 0.001337 Rot= 1.000000 0.000633 -0.000117 0.000433 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.828226572 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000762539 -0.000375492 -0.003806844 2 6 -0.001476278 0.001604592 0.006940533 3 6 0.001885433 -0.003459619 -0.006316422 4 6 -0.001032650 0.002252395 0.003218273 5 1 -0.000004156 0.000005052 -0.000006464 6 1 -0.000042654 -0.000006038 0.000017414 7 1 -0.000004965 -0.000001421 -0.000010594 8 1 -0.000031018 -0.000004811 -0.000018042 9 1 -0.000025746 0.000005953 -0.000029185 10 1 0.000028195 0.000030108 0.000014352 11 1 0.000001540 -0.000046223 0.000077747 12 1 -0.000039714 0.000059680 0.000003284 13 6 -0.000081115 0.000014435 -0.000087076 14 1 0.000014041 -0.000013956 0.000000331 15 1 0.000005453 -0.000010464 0.000007768 16 1 0.000028095 0.000008692 0.000021563 17 1 0.000013000 -0.000062882 -0.000026638 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940533 RMS 0.001657421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003472714 RMS 0.000666227 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 84 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.94D-04 DEPred=-2.96D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.0735D+00 4.9308D-01 Trust test= 9.95D-01 RLast= 1.64D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00261 0.00335 0.01395 0.03542 Eigenvalues --- 0.03942 0.04214 0.04420 0.04656 0.04688 Eigenvalues --- 0.04897 0.04991 0.05078 0.05392 0.07750 Eigenvalues --- 0.10529 0.12042 0.12310 0.12380 0.12799 Eigenvalues --- 0.13151 0.14487 0.15148 0.15631 0.16073 Eigenvalues --- 0.17581 0.18344 0.22764 0.27113 0.27878 Eigenvalues --- 0.28783 0.30292 0.32742 0.33247 0.33636 Eigenvalues --- 0.33862 0.34030 0.34213 0.34222 0.34418 Eigenvalues --- 0.34613 0.34841 0.34867 0.353681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15876545D-06 EMin= 2.47622344D-03 Quartic linear search produced a step of 0.02881. Iteration 1 RMS(Cart)= 0.00198427 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89857 -0.00005 0.00001 -0.00004 -0.00003 2.89854 R2 2.06536 0.00003 -0.00000 0.00012 0.00012 2.06547 R3 2.06638 0.00000 -0.00001 -0.00001 -0.00002 2.06636 R4 2.06437 0.00001 -0.00000 0.00000 0.00000 2.06438 R5 2.93855 -0.00002 0.00012 -0.00012 0.00000 2.93855 R6 2.90399 -0.00002 0.00001 -0.00027 -0.00026 2.90373 R7 2.06940 0.00000 -0.00001 0.00007 0.00006 2.06946 R8 2.89527 -0.00006 0.00000 -0.00019 -0.00018 2.89509 R9 2.06749 -0.00001 -0.00001 0.00003 0.00002 2.06750 R10 2.07066 -0.00002 -0.00001 -0.00014 -0.00014 2.07052 R11 2.06504 -0.00000 0.00000 -0.00003 -0.00002 2.06502 R12 2.06665 0.00003 -0.00001 0.00009 0.00008 2.06673 R13 2.06207 0.00001 -0.00000 0.00005 0.00004 2.06211 R14 2.06636 -0.00001 0.00000 -0.00005 -0.00004 2.06632 R15 2.06877 0.00001 0.00000 0.00005 0.00006 2.06883 R16 2.06553 0.00001 -0.00000 0.00001 0.00001 2.06553 A1 1.92506 0.00000 -0.00004 0.00007 0.00004 1.92510 A2 1.95641 0.00000 0.00004 -0.00018 -0.00014 1.95627 A3 1.94661 -0.00005 0.00001 -0.00019 -0.00018 1.94643 A4 1.87531 -0.00001 -0.00001 -0.00018 -0.00019 1.87512 A5 1.87622 0.00003 -0.00000 0.00022 0.00022 1.87643 A6 1.88083 0.00003 -0.00001 0.00027 0.00027 1.88110 A7 1.98882 -0.00047 -0.00013 -0.00018 -0.00031 1.98851 A8 1.91140 0.00150 0.00082 -0.00051 0.00031 1.91171 A9 1.88240 -0.00111 -0.00066 -0.00012 -0.00078 1.88162 A10 1.93226 0.00001 -0.00010 0.00089 0.00079 1.93305 A11 1.87196 0.00001 0.00006 -0.00019 -0.00014 1.87182 A12 1.87238 0.00000 -0.00001 0.00011 0.00010 1.87248 A13 2.03754 0.00004 0.00010 0.00011 0.00021 2.03774 A14 1.89793 0.00005 0.00006 -0.00056 -0.00051 1.89743 A15 1.89167 -0.00005 -0.00002 0.00042 0.00039 1.89207 A16 1.91135 -0.00142 -0.00081 -0.00055 -0.00136 1.90999 A17 1.87288 0.00141 0.00073 0.00048 0.00120 1.87408 A18 1.84256 -0.00000 -0.00005 0.00014 0.00010 1.84266 A19 1.92266 -0.00000 -0.00003 0.00006 0.00003 1.92269 A20 1.95976 -0.00003 0.00002 -0.00047 -0.00045 1.95931 A21 1.95178 -0.00001 0.00001 0.00020 0.00021 1.95199 A22 1.87070 0.00002 -0.00001 0.00025 0.00024 1.87094 A23 1.87570 0.00001 0.00000 0.00004 0.00004 1.87574 A24 1.87935 0.00001 -0.00000 -0.00006 -0.00006 1.87929 A25 1.94440 -0.00001 0.00002 -0.00022 -0.00019 1.94420 A26 1.93749 -0.00002 -0.00003 -0.00002 -0.00005 1.93743 A27 1.94248 0.00000 -0.00000 0.00010 0.00010 1.94258 A28 1.87592 0.00001 0.00002 -0.00009 -0.00007 1.87584 A29 1.88137 0.00002 -0.00001 0.00032 0.00032 1.88168 A30 1.87918 -0.00000 -0.00000 -0.00009 -0.00009 1.87910 D1 -3.05593 0.00063 0.00012 -0.00298 -0.00286 -3.05879 D2 1.05240 -0.00022 -0.00028 -0.00363 -0.00391 1.04849 D3 -0.97982 -0.00042 -0.00035 -0.00342 -0.00376 -0.98359 D4 -0.96712 0.00062 0.00011 -0.00328 -0.00317 -0.97028 D5 3.14122 -0.00023 -0.00029 -0.00392 -0.00422 3.13700 D6 1.10899 -0.00043 -0.00036 -0.00371 -0.00407 1.10492 D7 1.14369 0.00062 0.00014 -0.00318 -0.00304 1.14064 D8 -1.03116 -0.00023 -0.00026 -0.00383 -0.00409 -1.03526 D9 -3.06339 -0.00042 -0.00033 -0.00362 -0.00395 -3.06734 D10 -0.48870 -0.00347 -0.00000 0.00000 0.00000 -0.48870 D11 -2.66107 -0.00163 0.00097 0.00114 0.00211 -2.65896 D12 1.62723 -0.00163 0.00101 0.00104 0.00205 1.62928 D13 1.67495 -0.00182 0.00090 -0.00010 0.00080 1.67574 D14 -0.49742 0.00002 0.00187 0.00103 0.00290 -0.49452 D15 -2.49231 0.00003 0.00191 0.00093 0.00284 -2.48947 D16 -2.57073 -0.00180 0.00087 0.00039 0.00127 -2.56947 D17 1.54009 0.00004 0.00184 0.00153 0.00337 1.54345 D18 -0.45480 0.00004 0.00188 0.00143 0.00331 -0.45149 D19 -0.94630 0.00035 0.00028 -0.00258 -0.00230 -0.94860 D20 1.14371 0.00034 0.00030 -0.00285 -0.00256 1.14116 D21 -3.04660 0.00033 0.00027 -0.00291 -0.00264 -3.04924 D22 3.12951 -0.00016 -0.00007 -0.00262 -0.00269 3.12682 D23 -1.06366 -0.00017 -0.00005 -0.00289 -0.00295 -1.06661 D24 1.02921 -0.00018 -0.00008 -0.00295 -0.00303 1.02618 D25 1.09226 -0.00018 -0.00008 -0.00293 -0.00301 1.08925 D26 -3.10092 -0.00019 -0.00006 -0.00320 -0.00326 -3.10418 D27 -1.00805 -0.00020 -0.00008 -0.00326 -0.00334 -1.01139 D28 -3.10272 0.00073 0.00006 0.00269 0.00275 -3.09997 D29 -1.01917 0.00074 0.00004 0.00275 0.00279 -1.01638 D30 1.09580 0.00072 0.00007 0.00247 0.00254 1.09834 D31 -0.93718 -0.00037 -0.00048 0.00154 0.00107 -0.93611 D32 1.14637 -0.00036 -0.00049 0.00160 0.00111 1.14748 D33 -3.02185 -0.00038 -0.00047 0.00133 0.00086 -3.02098 D34 1.05467 -0.00034 -0.00054 0.00169 0.00114 1.05581 D35 3.13822 -0.00033 -0.00056 0.00174 0.00118 3.13941 D36 -1.02999 -0.00035 -0.00053 0.00147 0.00093 -1.02906 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007816 0.001800 NO RMS Displacement 0.001984 0.001200 NO Predicted change in Energy=-7.833345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155705 -1.562945 0.767487 2 6 0 0.133523 -0.059821 0.669366 3 6 0 1.624319 0.312607 0.907900 4 6 0 2.433867 -0.625445 1.808883 5 1 0 3.449027 -0.241730 1.936700 6 1 0 1.996395 -0.721275 2.806649 7 1 0 2.513429 -1.627550 1.384355 8 1 0 -1.197888 -1.766276 0.508330 9 1 0 0.470883 -2.147405 0.088167 10 1 0 0.010366 -1.937761 1.780067 11 1 0 1.672508 1.330704 1.305591 12 1 0 2.130779 0.351676 -0.062908 13 6 0 -0.780560 0.703689 1.640247 14 1 0 -1.833233 0.460670 1.471569 15 1 0 -0.547265 0.451131 2.679635 16 1 0 -0.664759 1.784717 1.527587 17 1 0 -0.124255 0.265396 -0.344070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533839 0.000000 3 C 2.589574 1.555016 0.000000 4 C 2.944366 2.628690 1.532018 0.000000 5 H 4.013322 3.554123 2.166858 1.092759 0.000000 6 H 3.081902 2.911321 2.193764 1.093665 1.759806 7 H 2.740251 2.938185 2.186717 1.091223 1.760944 8 H 1.093001 2.170386 3.527926 4.022757 5.094928 9 H 1.093473 2.193083 2.837963 3.021677 3.989738 10 H 1.092421 2.185287 2.903390 2.756150 3.837374 11 H 3.464841 2.169520 1.094076 2.158585 2.454967 12 H 3.095696 2.166699 1.095671 2.133126 2.467456 13 C 2.507945 1.536589 2.544154 3.482467 4.344089 14 H 2.721185 2.186909 3.506325 4.416058 5.349017 15 H 2.804662 2.183054 2.806066 3.287000 4.123391 16 H 3.470408 2.185433 2.791236 3.935669 4.604030 17 H 2.139949 1.095111 2.151086 3.460172 4.269359 6 7 8 9 10 6 H 0.000000 7 H 1.763967 0.000000 8 H 4.071577 3.815827 0.000000 9 H 3.428000 2.474338 1.762553 0.000000 10 H 2.545196 2.553065 1.762554 1.765943 0.000000 11 H 2.562947 3.076462 4.297218 3.875986 3.697392 12 H 3.066535 2.481597 3.986483 3.003911 3.624117 13 C 3.332041 4.043578 2.748841 3.479052 2.760864 14 H 4.224391 4.823042 2.508142 3.744971 3.040805 15 H 2.803724 3.920013 3.170925 3.808506 2.612848 16 H 3.872691 4.665293 3.732648 4.338571 3.791620 17 H 3.923991 3.678053 2.450910 2.522425 3.063328 11 12 13 14 15 11 H 0.000000 12 H 1.743931 0.000000 13 C 2.553955 3.391245 0.000000 14 H 3.615900 4.252045 1.093450 0.000000 15 H 2.754821 3.834494 1.094778 1.764434 0.000000 16 H 2.391282 3.521124 1.093034 1.766797 1.766202 17 H 2.661695 2.274131 2.135499 2.501057 3.058795 16 17 16 H 0.000000 17 H 2.470543 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3638128 3.6274259 2.8723317 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2247949139 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 2.22D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000026 -0.000457 -0.000054 Rot= 1.000000 0.000098 -0.000025 0.000024 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.828227320 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000691913 -0.000377761 -0.003762788 2 6 -0.001443685 0.001473744 0.006684891 3 6 0.001790002 -0.003229171 -0.006073540 4 6 -0.001040865 0.002135831 0.003159057 5 1 -0.000000845 0.000001307 -0.000000675 6 1 0.000002632 0.000002905 0.000000207 7 1 -0.000005944 -0.000005969 -0.000005024 8 1 0.000000570 -0.000000837 0.000000388 9 1 0.000006711 -0.000000737 -0.000000799 10 1 -0.000003192 -0.000002966 -0.000004656 11 1 0.000001599 0.000003905 -0.000001652 12 1 -0.000002277 -0.000000001 0.000004108 13 6 -0.000017726 -0.000003121 -0.000010124 14 1 0.000005184 -0.000000284 0.000001519 15 1 0.000005550 0.000003247 0.000005531 16 1 0.000004268 0.000001274 0.000003417 17 1 0.000006103 -0.000001364 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.006684891 RMS 0.001595761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003387304 RMS 0.000649479 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 84 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.48D-07 DEPred=-7.83D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.68D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00249 0.00275 0.00339 0.01345 0.03572 Eigenvalues --- 0.03943 0.04212 0.04424 0.04652 0.04688 Eigenvalues --- 0.04899 0.04991 0.05068 0.05392 0.07750 Eigenvalues --- 0.10540 0.12040 0.12326 0.12376 0.12791 Eigenvalues --- 0.13152 0.14484 0.15166 0.15624 0.16076 Eigenvalues --- 0.17587 0.18357 0.22822 0.27115 0.27871 Eigenvalues --- 0.28757 0.30273 0.32746 0.33249 0.33631 Eigenvalues --- 0.33862 0.34026 0.34197 0.34222 0.34419 Eigenvalues --- 0.34614 0.34853 0.34877 0.353591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.24150283D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91560 0.08440 Iteration 1 RMS(Cart)= 0.00025323 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89854 0.00000 0.00000 0.00000 0.00000 2.89854 R2 2.06547 -0.00000 -0.00001 0.00001 0.00000 2.06547 R3 2.06636 0.00001 0.00000 0.00001 0.00001 2.06638 R4 2.06438 -0.00000 -0.00000 -0.00001 -0.00001 2.06437 R5 2.93855 0.00000 -0.00000 0.00003 0.00003 2.93858 R6 2.90373 0.00000 0.00002 -0.00002 -0.00000 2.90373 R7 2.06946 -0.00000 -0.00000 0.00000 -0.00000 2.06946 R8 2.89509 -0.00000 0.00002 -0.00003 -0.00001 2.89508 R9 2.06750 0.00000 -0.00000 0.00001 0.00001 2.06751 R10 2.07052 -0.00000 0.00001 -0.00003 -0.00002 2.07050 R11 2.06502 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R12 2.06673 -0.00000 -0.00001 0.00001 -0.00000 2.06673 R13 2.06211 0.00001 -0.00000 0.00002 0.00002 2.06213 R14 2.06632 -0.00000 0.00000 -0.00002 -0.00002 2.06631 R15 2.06883 0.00001 -0.00000 0.00002 0.00002 2.06885 R16 2.06553 0.00000 -0.00000 0.00001 0.00000 2.06554 A1 1.92510 0.00000 -0.00000 0.00001 0.00000 1.92510 A2 1.95627 -0.00001 0.00001 -0.00006 -0.00004 1.95623 A3 1.94643 0.00001 0.00001 0.00004 0.00006 1.94649 A4 1.87512 0.00000 0.00002 -0.00001 0.00001 1.87513 A5 1.87643 -0.00000 -0.00002 0.00001 -0.00001 1.87642 A6 1.88110 -0.00000 -0.00002 0.00001 -0.00001 1.88108 A7 1.98851 -0.00042 0.00003 -0.00002 0.00001 1.98852 A8 1.91171 0.00148 -0.00003 0.00006 0.00003 1.91173 A9 1.88162 -0.00110 0.00007 -0.00010 -0.00003 1.88158 A10 1.93305 -0.00004 -0.00007 0.00010 0.00004 1.93309 A11 1.87182 0.00000 0.00001 -0.00008 -0.00007 1.87175 A12 1.87248 0.00002 -0.00001 0.00004 0.00003 1.87251 A13 2.03774 -0.00000 -0.00002 -0.00005 -0.00006 2.03768 A14 1.89743 0.00006 0.00004 -0.00000 0.00004 1.89747 A15 1.89207 -0.00003 -0.00003 0.00001 -0.00002 1.89205 A16 1.90999 -0.00133 0.00011 -0.00007 0.00004 1.91004 A17 1.87408 0.00135 -0.00010 0.00011 0.00000 1.87409 A18 1.84266 -0.00002 -0.00001 0.00001 0.00000 1.84267 A19 1.92269 -0.00000 -0.00000 0.00001 0.00001 1.92270 A20 1.95931 0.00000 0.00004 -0.00003 0.00000 1.95931 A21 1.95199 -0.00001 -0.00002 -0.00003 -0.00005 1.95194 A22 1.87094 -0.00000 -0.00002 0.00001 -0.00001 1.87093 A23 1.87574 0.00000 -0.00000 0.00004 0.00004 1.87577 A24 1.87929 0.00000 0.00001 0.00001 0.00001 1.87930 A25 1.94420 0.00000 0.00002 0.00000 0.00002 1.94423 A26 1.93743 -0.00000 0.00000 -0.00003 -0.00002 1.93741 A27 1.94258 -0.00000 -0.00001 0.00000 -0.00001 1.94258 A28 1.87584 0.00000 0.00001 0.00002 0.00002 1.87587 A29 1.88168 0.00000 -0.00003 0.00006 0.00004 1.88172 A30 1.87910 -0.00000 0.00001 -0.00006 -0.00005 1.87904 D1 -3.05879 0.00060 0.00024 0.00024 0.00048 -3.05831 D2 1.04849 -0.00020 0.00033 0.00007 0.00040 1.04890 D3 -0.98359 -0.00040 0.00032 0.00005 0.00037 -0.98322 D4 -0.97028 0.00060 0.00027 0.00020 0.00046 -0.96982 D5 3.13700 -0.00020 0.00036 0.00003 0.00039 3.13739 D6 1.10492 -0.00040 0.00034 0.00001 0.00036 1.10528 D7 1.14064 0.00060 0.00026 0.00020 0.00045 1.14110 D8 -1.03526 -0.00020 0.00035 0.00003 0.00038 -1.03488 D9 -3.06734 -0.00040 0.00033 0.00001 0.00035 -3.06699 D10 -0.48870 -0.00339 -0.00000 0.00000 -0.00000 -0.48870 D11 -2.65896 -0.00163 -0.00018 0.00013 -0.00004 -2.65900 D12 1.62928 -0.00163 -0.00017 0.00012 -0.00005 1.62922 D13 1.67574 -0.00176 -0.00007 0.00014 0.00007 1.67582 D14 -0.49452 -0.00001 -0.00024 0.00028 0.00003 -0.49449 D15 -2.48947 -0.00000 -0.00024 0.00026 0.00002 -2.48945 D16 -2.56947 -0.00177 -0.00011 0.00019 0.00008 -2.56938 D17 1.54345 -0.00001 -0.00028 0.00033 0.00004 1.54350 D18 -0.45149 -0.00001 -0.00028 0.00031 0.00003 -0.45146 D19 -0.94860 0.00034 0.00019 -0.00001 0.00019 -0.94841 D20 1.14116 0.00034 0.00022 0.00000 0.00022 1.14137 D21 -3.04924 0.00034 0.00022 -0.00009 0.00013 -3.04911 D22 3.12682 -0.00018 0.00023 -0.00010 0.00013 3.12695 D23 -1.06661 -0.00017 0.00025 -0.00009 0.00016 -1.06645 D24 1.02618 -0.00018 0.00026 -0.00018 0.00007 1.02625 D25 1.08925 -0.00016 0.00025 -0.00008 0.00018 1.08943 D26 -3.10418 -0.00016 0.00028 -0.00007 0.00021 -3.10397 D27 -1.01139 -0.00017 0.00028 -0.00016 0.00012 -1.01127 D28 -3.09997 0.00069 -0.00023 -0.00027 -0.00050 -3.10048 D29 -1.01638 0.00069 -0.00024 -0.00027 -0.00050 -1.01688 D30 1.09834 0.00069 -0.00021 -0.00031 -0.00052 1.09782 D31 -0.93611 -0.00036 -0.00009 -0.00037 -0.00046 -0.93657 D32 1.14748 -0.00036 -0.00009 -0.00037 -0.00046 1.14702 D33 -3.02098 -0.00036 -0.00007 -0.00041 -0.00048 -3.02147 D34 1.05581 -0.00033 -0.00010 -0.00034 -0.00044 1.05537 D35 3.13941 -0.00033 -0.00010 -0.00034 -0.00044 3.13897 D36 -1.02906 -0.00033 -0.00008 -0.00038 -0.00046 -1.02952 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.456726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.555 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5366 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0957 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,16) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2999 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0862 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5224 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4365 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5118 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7789 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.9331 -DE/DX = -0.0004 ! ! A8 A(1,2,13) 109.5326 -DE/DX = 0.0015 ! ! A9 A(1,2,17) 107.8086 -DE/DX = -0.0011 ! ! A10 A(3,2,13) 110.7556 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.2475 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2852 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7542 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7146 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.4074 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4346 -DE/DX = -0.0013 ! ! A17 A(4,3,12) 107.3771 -DE/DX = 0.0014 ! ! A18 A(11,3,12) 105.5768 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1622 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2603 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8406 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.197 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4718 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6753 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.3947 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.0067 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3018 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.4779 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8125 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6643 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.2559 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) 60.0742 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -56.3555 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -55.5931 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) 179.737 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 63.3073 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 65.354 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -59.3159 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -175.7456 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -28.0002 -DE/DX = -0.0034 ! ! D11 D(1,2,3,11) -152.3472 -DE/DX = -0.0016 ! ! D12 D(1,2,3,12) 93.3506 -DE/DX = -0.0016 ! ! D13 D(13,2,3,4) 96.0131 -DE/DX = -0.0018 ! ! D14 D(13,2,3,11) -28.334 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -142.6361 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -147.2195 -DE/DX = -0.0018 ! ! D17 D(17,2,3,11) 88.4334 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -25.8687 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.3507 -DE/DX = 0.0003 ! ! D20 D(1,2,13,15) 65.3835 -DE/DX = 0.0003 ! ! D21 D(1,2,13,16) -174.7087 -DE/DX = 0.0003 ! ! D22 D(3,2,13,14) 179.1537 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -61.1122 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 58.7957 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 62.4095 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) -177.8563 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -57.9485 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -177.6154 -DE/DX = 0.0007 ! ! D29 D(2,3,4,6) -58.2343 -DE/DX = 0.0007 ! ! D30 D(2,3,4,7) 62.9301 -DE/DX = 0.0007 ! ! D31 D(11,3,4,5) -53.6352 -DE/DX = -0.0004 ! ! D32 D(11,3,4,6) 65.7459 -DE/DX = -0.0004 ! ! D33 D(11,3,4,7) -173.0897 -DE/DX = -0.0004 ! ! D34 D(12,3,4,5) 60.4936 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) 179.8747 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -58.9609 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00935759 RMS(Int)= 0.00630271 Iteration 2 RMS(Cart)= 0.00005072 RMS(Int)= 0.00630262 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630262 Iteration 1 RMS(Cart)= 0.00624482 RMS(Int)= 0.00421168 Iteration 2 RMS(Cart)= 0.00416933 RMS(Int)= 0.00465516 Iteration 3 RMS(Cart)= 0.00278433 RMS(Int)= 0.00535556 Iteration 4 RMS(Cart)= 0.00185976 RMS(Int)= 0.00594346 Iteration 5 RMS(Cart)= 0.00124236 RMS(Int)= 0.00637476 Iteration 6 RMS(Cart)= 0.00083001 RMS(Int)= 0.00667667 Iteration 7 RMS(Cart)= 0.00055455 RMS(Int)= 0.00688369 Iteration 8 RMS(Cart)= 0.00037053 RMS(Int)= 0.00702416 Iteration 9 RMS(Cart)= 0.00024758 RMS(Int)= 0.00711892 Iteration 10 RMS(Cart)= 0.00016543 RMS(Int)= 0.00718262 Iteration 11 RMS(Cart)= 0.00011054 RMS(Int)= 0.00722535 Iteration 12 RMS(Cart)= 0.00007386 RMS(Int)= 0.00725398 Iteration 13 RMS(Cart)= 0.00004936 RMS(Int)= 0.00727314 Iteration 14 RMS(Cart)= 0.00003298 RMS(Int)= 0.00728596 Iteration 15 RMS(Cart)= 0.00002204 RMS(Int)= 0.00729453 Iteration 16 RMS(Cart)= 0.00001473 RMS(Int)= 0.00730026 Iteration 17 RMS(Cart)= 0.00000984 RMS(Int)= 0.00730409 Iteration 18 RMS(Cart)= 0.00000658 RMS(Int)= 0.00730665 Iteration 19 RMS(Cart)= 0.00000439 RMS(Int)= 0.00730837 Iteration 20 RMS(Cart)= 0.00000294 RMS(Int)= 0.00730951 Iteration 21 RMS(Cart)= 0.00000196 RMS(Int)= 0.00731027 Iteration 22 RMS(Cart)= 0.00000131 RMS(Int)= 0.00731078 Iteration 23 RMS(Cart)= 0.00000088 RMS(Int)= 0.00731112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159797 -1.553189 0.792667 2 6 0 0.142166 -0.054930 0.663003 3 6 0 1.627137 0.326257 0.923251 4 6 0 2.443844 -0.637376 1.790214 5 1 0 3.458234 -0.254339 1.925944 6 1 0 2.011087 -0.766742 2.786302 7 1 0 2.524938 -1.625095 1.333337 8 1 0 -1.200746 -1.754574 0.527100 9 1 0 0.469376 -2.157920 0.133718 10 1 0 -0.007352 -1.905787 1.815347 11 1 0 1.661935 1.342626 1.326753 12 1 0 2.146777 0.373710 -0.040193 13 6 0 -0.790987 0.696927 1.624819 14 1 0 -1.839146 0.444278 1.442685 15 1 0 -0.567858 0.443626 2.666269 16 1 0 -0.684237 1.779348 1.516624 17 1 0 -0.103939 0.273558 -0.352283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533876 0.000000 3 C 2.596633 1.555047 0.000000 4 C 2.934750 2.628225 1.532066 0.000000 5 H 4.007678 3.554024 2.166888 1.092762 0.000000 6 H 3.050544 2.916837 2.193861 1.093712 1.759832 7 H 2.739580 2.931274 2.186776 1.091284 1.761021 8 H 1.093003 2.170409 3.533230 4.015796 5.090537 9 H 1.093513 2.193120 2.852176 2.992416 3.971016 10 H 1.092447 2.185389 2.906787 2.760047 3.840547 11 H 3.462615 2.168738 1.094089 2.178667 2.477099 12 H 3.118794 2.167182 1.095674 2.112093 2.445417 13 C 2.480705 1.536605 2.544979 3.503121 4.364798 14 H 2.689351 2.186940 3.506973 4.431112 5.365057 15 H 2.768423 2.183063 2.805333 3.317587 4.152668 16 H 3.450355 2.185449 2.793925 3.962361 4.632871 17 H 2.156625 1.095115 2.150904 3.451274 4.261228 6 7 8 9 10 6 H 0.000000 7 H 1.764064 0.000000 8 H 4.049157 3.814118 0.000000 9 H 3.368746 2.438918 1.762595 0.000000 10 H 2.512821 2.592993 1.762564 1.765989 0.000000 11 H 2.588749 3.090661 4.292672 3.885788 3.684756 12 H 3.050921 2.454549 4.007159 3.041886 3.644092 13 C 3.367935 4.058584 2.717121 3.458619 2.724794 14 H 4.253959 4.831095 2.465928 3.716732 3.002857 15 H 2.851377 3.952429 3.131880 3.775938 2.560854 16 H 3.919110 4.682161 3.706015 4.329587 3.758674 17 H 3.925082 3.654748 2.467716 2.544989 3.075304 11 12 13 14 15 11 H 0.000000 12 H 1.744251 0.000000 13 C 2.553938 3.392225 0.000000 14 H 3.616356 4.253408 1.093454 0.000000 15 H 2.752177 3.833936 1.094790 1.764464 0.000000 16 H 2.394013 3.523370 1.093040 1.766831 1.766177 17 H 2.660898 2.274456 2.135465 2.502398 3.058725 16 17 16 H 0.000000 17 H 2.469203 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4557561 3.6107736 2.8656560 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3154328211 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.97D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000146 -0.000276 0.000246 Rot= 1.000000 0.000603 -0.000339 0.000109 Ang= 0.08 deg. 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. SCF Done: E(RB3LYP) = -197.827219086 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002587382 -0.001529617 -0.007118931 2 6 -0.003779360 0.001480562 0.010400952 3 6 0.002957762 -0.005887690 -0.009385496 4 6 -0.001636195 0.003670601 0.006012686 5 1 0.000015718 0.000013706 0.000026780 6 1 0.000351659 -0.000260290 0.000216427 7 1 -0.000277659 0.000368634 -0.000235760 8 1 0.000143435 0.000099276 -0.000062043 9 1 -0.000237649 -0.000571267 0.000057257 10 1 0.000126210 0.000404511 -0.000149479 11 1 0.001051405 -0.001066126 0.001521172 12 1 -0.001284447 0.001650660 -0.001025848 13 6 0.000375242 0.002998103 -0.000271608 14 1 0.000126828 0.000069411 -0.000083676 15 1 0.000138818 -0.000018457 -0.000109556 16 1 -0.000249048 0.000336454 0.000301171 17 1 -0.000410099 -0.001758472 -0.000094047 ------------------------------------------------------------------- Cartesian Forces: Max 0.010400952 RMS 0.002772709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006197750 RMS 0.001384022 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 85 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00275 0.00339 0.01345 0.03580 Eigenvalues --- 0.03925 0.04192 0.04429 0.04653 0.04688 Eigenvalues --- 0.04900 0.04992 0.05067 0.05396 0.07752 Eigenvalues --- 0.10547 0.12041 0.12328 0.12376 0.12803 Eigenvalues --- 0.13149 0.14478 0.15169 0.15627 0.16068 Eigenvalues --- 0.17593 0.18360 0.22800 0.27112 0.27871 Eigenvalues --- 0.28762 0.30269 0.32745 0.33250 0.33629 Eigenvalues --- 0.33857 0.34027 0.34198 0.34221 0.34419 Eigenvalues --- 0.34615 0.34853 0.34879 0.353591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.98693033D-04 EMin= 2.48685443D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02265054 RMS(Int)= 0.00034030 Iteration 2 RMS(Cart)= 0.00038678 RMS(Int)= 0.00007890 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007890 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89860 0.00043 0.00000 0.00028 0.00028 2.89888 R2 2.06548 -0.00014 0.00000 0.00004 0.00004 2.06552 R3 2.06644 0.00015 0.00000 -0.00029 -0.00029 2.06615 R4 2.06443 -0.00025 0.00000 -0.00012 -0.00012 2.06431 R5 2.93861 0.00027 0.00000 0.00450 0.00450 2.94311 R6 2.90376 0.00132 0.00000 0.00004 0.00004 2.90380 R7 2.06947 -0.00035 0.00000 -0.00036 -0.00036 2.06910 R8 2.89518 0.00020 0.00000 -0.00018 -0.00018 2.89501 R9 2.06753 -0.00040 0.00000 -0.00023 -0.00023 2.06730 R10 2.07052 0.00036 0.00000 -0.00056 -0.00056 2.06996 R11 2.06502 0.00002 0.00000 0.00002 0.00002 2.06504 R12 2.06682 0.00009 0.00000 -0.00020 -0.00020 2.06661 R13 2.06223 -0.00026 0.00000 0.00011 0.00011 2.06233 R14 2.06633 -0.00012 0.00000 -0.00017 -0.00017 2.06616 R15 2.06885 -0.00007 0.00000 0.00039 0.00039 2.06924 R16 2.06555 0.00028 0.00000 0.00004 0.00004 2.06559 A1 1.92508 -0.00020 0.00000 -0.00095 -0.00095 1.92413 A2 1.95624 0.00100 0.00000 0.00082 0.00082 1.95705 A3 1.94650 -0.00067 0.00000 0.00065 0.00065 1.94716 A4 1.87513 -0.00032 0.00000 -0.00058 -0.00058 1.87455 A5 1.87642 0.00030 0.00000 0.00006 0.00006 1.87647 A6 1.88108 -0.00013 0.00000 -0.00005 -0.00005 1.88103 A7 1.99685 -0.00151 0.00000 -0.00491 -0.00511 1.99174 A8 1.88123 0.00534 0.00000 0.02880 0.02886 1.91009 A9 1.90405 -0.00278 0.00000 -0.02396 -0.02400 1.88005 A10 1.93395 -0.00201 0.00000 -0.00206 -0.00214 1.93181 A11 1.87154 0.00132 0.00000 0.00151 0.00136 1.87290 A12 1.87241 -0.00045 0.00000 -0.00013 0.00006 1.87247 A13 2.03709 0.00090 0.00000 0.00310 0.00292 2.04001 A14 1.89632 0.00103 0.00000 0.00250 0.00233 1.89866 A15 1.89267 -0.00148 0.00000 -0.00046 -0.00070 1.89198 A16 1.93761 -0.00375 0.00000 -0.02916 -0.02910 1.90851 A17 1.84628 0.00331 0.00000 0.02652 0.02652 1.87280 A18 1.84313 -0.00001 0.00000 -0.00166 -0.00144 1.84169 A19 1.92267 -0.00000 0.00000 -0.00076 -0.00076 1.92191 A20 1.95934 0.00083 0.00000 0.00041 0.00041 1.95975 A21 1.95195 -0.00080 0.00000 -0.00006 -0.00006 1.95189 A22 1.87092 -0.00029 0.00000 -0.00003 -0.00003 1.87089 A23 1.87578 0.00026 0.00000 0.00047 0.00047 1.87625 A24 1.87931 0.00000 0.00000 -0.00001 -0.00001 1.87929 A25 1.94423 -0.00014 0.00000 0.00079 0.00079 1.94501 A26 1.93741 -0.00031 0.00000 -0.00150 -0.00150 1.93592 A27 1.94258 0.00068 0.00000 0.00009 0.00009 1.94267 A28 1.87587 0.00017 0.00000 0.00076 0.00076 1.87663 A29 1.88172 -0.00023 0.00000 0.00064 0.00064 1.88236 A30 1.87903 -0.00018 0.00000 -0.00075 -0.00075 1.87828 D1 -3.07077 0.00047 0.00000 0.00588 0.00584 -3.06494 D2 1.05292 0.00005 0.00000 -0.00995 -0.01005 1.04287 D3 -0.97480 -0.00085 0.00000 -0.01281 -0.01266 -0.98747 D4 -0.98228 0.00058 0.00000 0.00504 0.00499 -0.97729 D5 3.14141 0.00017 0.00000 -0.01080 -0.01089 3.13052 D6 1.11369 -0.00074 0.00000 -0.01365 -0.01351 1.10018 D7 1.12865 0.00065 0.00000 0.00602 0.00597 1.13462 D8 -1.03084 0.00024 0.00000 -0.00982 -0.00992 -1.04076 D9 -3.05857 -0.00067 0.00000 -0.01267 -0.01253 -3.07110 D10 -0.41888 -0.00620 0.00000 0.00000 -0.00000 -0.41888 D11 -2.62527 -0.00268 0.00000 0.03534 0.03537 -2.58989 D12 1.66268 -0.00242 0.00000 0.03623 0.03622 1.69890 D13 1.71208 -0.00181 0.00000 0.03284 0.03278 1.74486 D14 -0.49430 0.00171 0.00000 0.06817 0.06815 -0.42615 D15 -2.48954 0.00196 0.00000 0.06907 0.06900 -2.42054 D16 -2.53289 -0.00266 0.00000 0.03245 0.03249 -2.50040 D17 1.54392 0.00086 0.00000 0.06779 0.06786 1.61178 D18 -0.45132 0.00111 0.00000 0.06868 0.06870 -0.38262 D19 -0.95547 0.00045 0.00000 0.00774 0.00775 -0.94772 D20 1.13432 0.00036 0.00000 0.00823 0.00823 1.14255 D21 -3.05617 0.00037 0.00000 0.00633 0.00634 -3.04983 D22 3.13054 -0.00004 0.00000 -0.00487 -0.00493 3.12561 D23 -1.06285 -0.00013 0.00000 -0.00439 -0.00445 -1.06730 D24 1.02984 -0.00012 0.00000 -0.00628 -0.00634 1.02350 D25 1.09287 -0.00028 0.00000 -0.00550 -0.00544 1.08742 D26 -3.10053 -0.00037 0.00000 -0.00501 -0.00496 -3.10549 D27 -1.00784 -0.00035 0.00000 -0.00691 -0.00685 -1.01469 D28 -3.11476 0.00064 0.00000 0.00209 0.00210 -3.11266 D29 -1.03119 0.00080 0.00000 0.00180 0.00182 -1.02937 D30 1.08354 0.00083 0.00000 0.00204 0.00206 1.08560 D31 -0.92901 -0.00051 0.00000 -0.01777 -0.01764 -0.94665 D32 1.15456 -0.00035 0.00000 -0.01805 -0.01793 1.13664 D33 -3.01389 -0.00032 0.00000 -0.01781 -0.01769 -3.03158 D34 1.06209 -0.00052 0.00000 -0.01924 -0.01938 1.04272 D35 -3.13752 -0.00035 0.00000 -0.01952 -0.01966 3.12601 D36 -1.02279 -0.00033 0.00000 -0.01928 -0.01942 -1.04221 Item Value Threshold Converged? Maximum Force 0.002641 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.092598 0.001800 NO RMS Displacement 0.022634 0.001200 NO Predicted change in Energy=-3.082965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155336 -1.563355 0.795033 2 6 0 0.134783 -0.061846 0.674500 3 6 0 1.622492 0.321415 0.930267 4 6 0 2.449742 -0.644644 1.784271 5 1 0 3.462372 -0.255993 1.917242 6 1 0 2.023868 -0.785261 2.781681 7 1 0 2.534140 -1.627921 1.318366 8 1 0 -1.194932 -1.770300 0.528359 9 1 0 0.477290 -2.159632 0.131952 10 1 0 -0.000079 -1.921643 1.815243 11 1 0 1.657446 1.319959 1.375754 12 1 0 2.126926 0.414427 -0.037588 13 6 0 -0.796005 0.716196 1.617631 14 1 0 -1.845549 0.468292 1.437511 15 1 0 -0.576804 0.481616 2.664503 16 1 0 -0.679799 1.795437 1.489096 17 1 0 -0.109123 0.243636 -0.348264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534023 0.000000 3 C 2.594479 1.557429 0.000000 4 C 2.934119 2.632543 1.531971 0.000000 5 H 4.007039 3.557379 2.166258 1.092772 0.000000 6 H 3.049776 2.920990 2.193985 1.093604 1.759736 7 H 2.740681 2.936676 2.186695 1.091340 1.761378 8 H 1.093024 2.169865 3.531952 4.015977 5.090442 9 H 1.093362 2.193713 2.846821 2.985953 3.965074 10 H 1.092385 2.185938 2.906412 2.762845 3.843613 11 H 3.454985 2.172475 1.093970 2.157379 2.456539 12 H 3.132667 2.168534 1.095376 2.131903 2.460536 13 C 2.506687 1.536624 2.545084 3.523426 4.378206 14 H 2.719777 2.187452 3.508017 4.450663 5.378546 15 H 2.802581 2.182159 2.805378 3.347127 4.173417 16 H 3.469621 2.185546 2.790264 3.979341 4.642117 17 H 2.138803 1.094923 2.153876 3.447395 4.258840 6 7 8 9 10 6 H 0.000000 7 H 1.764014 0.000000 8 H 4.050733 3.814494 0.000000 9 H 3.361825 2.433295 1.762114 0.000000 10 H 2.514305 2.599121 1.762569 1.765784 0.000000 11 H 2.557898 3.076017 4.289970 3.879093 3.667223 12 H 3.065640 2.485079 4.015977 3.061996 3.662562 13 C 3.400158 4.083419 2.743779 3.478349 2.762381 14 H 4.283758 4.856952 2.502230 3.742466 3.043062 15 H 2.895204 3.992519 3.164857 3.808034 2.613333 16 H 3.954819 4.698716 3.728654 4.338579 3.792767 17 H 3.924899 3.642419 2.450181 2.519957 3.062856 11 12 13 14 15 11 H 0.000000 12 H 1.742967 0.000000 13 C 2.538200 3.372587 0.000000 14 H 3.605569 4.237851 1.093363 0.000000 15 H 2.712115 3.823083 1.094996 1.765049 0.000000 16 H 2.387811 3.480755 1.093063 1.767187 1.765875 17 H 2.692856 2.263979 2.135383 2.500927 3.058124 16 17 16 H 0.000000 17 H 2.471770 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4288293 3.6089465 2.8427815 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0916510680 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.99D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.001936 -0.004386 0.001500 Rot= 1.000000 0.000706 -0.000188 0.000410 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.827524193 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000778316 -0.000474987 -0.003785481 2 6 -0.001512287 0.001489539 0.006640080 3 6 0.001732520 -0.003055679 -0.006093927 4 6 -0.001024246 0.001881166 0.003208315 5 1 0.000015454 -0.000019999 -0.000004479 6 1 0.000000483 -0.000001553 -0.000029669 7 1 0.000068515 0.000058985 0.000069624 8 1 0.000003756 0.000020318 0.000019036 9 1 -0.000060935 0.000010848 0.000021563 10 1 0.000017256 0.000005431 0.000037289 11 1 -0.000044196 -0.000035786 0.000039342 12 1 0.000001373 0.000067460 -0.000062742 13 6 0.000179779 0.000068622 0.000077172 14 1 -0.000046647 0.000014915 -0.000024691 15 1 -0.000043664 -0.000017428 -0.000062472 16 1 -0.000042363 -0.000006401 -0.000034729 17 1 -0.000023114 -0.000005453 -0.000014230 ------------------------------------------------------------------- Cartesian Forces: Max 0.006640080 RMS 0.001585499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003337362 RMS 0.000641282 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 85 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.05D-04 DEPred=-3.08D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.0735D+00 5.1807D-01 Trust test= 9.90D-01 RLast= 1.73D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00277 0.00338 0.01353 0.03575 Eigenvalues --- 0.03943 0.04214 0.04425 0.04650 0.04688 Eigenvalues --- 0.04899 0.04991 0.05068 0.05395 0.07756 Eigenvalues --- 0.10545 0.12036 0.12330 0.12380 0.12773 Eigenvalues --- 0.13153 0.14473 0.15136 0.15644 0.16162 Eigenvalues --- 0.17586 0.18303 0.22697 0.27131 0.27866 Eigenvalues --- 0.28782 0.30237 0.32742 0.33249 0.33631 Eigenvalues --- 0.33862 0.34031 0.34195 0.34222 0.34424 Eigenvalues --- 0.34614 0.34856 0.34877 0.353531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.68948140D-06 EMin= 2.48738892D-03 Quartic linear search produced a step of 0.02553. Iteration 1 RMS(Cart)= 0.00232438 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89888 -0.00000 0.00001 -0.00010 -0.00009 2.89879 R2 2.06552 -0.00001 0.00000 -0.00005 -0.00005 2.06547 R3 2.06615 -0.00005 -0.00001 -0.00015 -0.00016 2.06600 R4 2.06431 0.00004 -0.00000 0.00012 0.00012 2.06443 R5 2.94311 -0.00003 0.00011 -0.00020 -0.00009 2.94302 R6 2.90380 -0.00003 0.00000 -0.00013 -0.00013 2.90367 R7 2.06910 0.00002 -0.00001 0.00008 0.00007 2.06918 R8 2.89501 0.00009 -0.00000 0.00019 0.00019 2.89520 R9 2.06730 -0.00002 -0.00001 0.00001 0.00000 2.06730 R10 2.06996 0.00006 -0.00001 0.00018 0.00016 2.07012 R11 2.06504 0.00001 0.00000 0.00003 0.00003 2.06507 R12 2.06661 -0.00003 -0.00001 -0.00009 -0.00010 2.06652 R13 2.06233 -0.00008 0.00000 -0.00019 -0.00018 2.06215 R14 2.06616 0.00005 -0.00000 0.00014 0.00014 2.06630 R15 2.06924 -0.00006 0.00001 -0.00017 -0.00016 2.06909 R16 2.06559 -0.00001 0.00000 -0.00003 -0.00003 2.06556 A1 1.92413 -0.00003 -0.00002 -0.00016 -0.00019 1.92394 A2 1.95705 0.00005 0.00002 0.00018 0.00020 1.95725 A3 1.94716 -0.00003 0.00002 -0.00008 -0.00007 1.94709 A4 1.87455 -0.00001 -0.00001 0.00006 0.00004 1.87460 A5 1.87647 0.00002 0.00000 -0.00002 -0.00002 1.87645 A6 1.88103 0.00000 -0.00000 0.00004 0.00004 1.88107 A7 1.99174 -0.00036 -0.00013 0.00055 0.00041 1.99215 A8 1.91009 0.00149 0.00074 -0.00020 0.00054 1.91062 A9 1.88005 -0.00110 -0.00061 0.00024 -0.00037 1.87968 A10 1.93181 -0.00012 -0.00005 -0.00017 -0.00023 1.93158 A11 1.87290 0.00002 0.00003 -0.00010 -0.00007 1.87283 A12 1.87247 0.00000 0.00000 -0.00035 -0.00034 1.87213 A13 2.04001 0.00022 0.00007 0.00092 0.00099 2.04099 A14 1.89866 -0.00006 0.00006 -0.00110 -0.00104 1.89761 A15 1.89198 -0.00009 -0.00002 0.00040 0.00038 1.89236 A16 1.90851 -0.00137 -0.00074 -0.00037 -0.00111 1.90740 A17 1.87280 0.00129 0.00068 0.00025 0.00092 1.87372 A18 1.84169 0.00002 -0.00004 -0.00016 -0.00019 1.84150 A19 1.92191 0.00000 -0.00002 -0.00017 -0.00019 1.92172 A20 1.95975 -0.00002 0.00001 -0.00032 -0.00031 1.95944 A21 1.95189 0.00010 -0.00000 0.00092 0.00092 1.95281 A22 1.87089 0.00000 -0.00000 0.00001 0.00000 1.87090 A23 1.87625 -0.00006 0.00001 -0.00046 -0.00044 1.87580 A24 1.87929 -0.00003 -0.00000 -0.00002 -0.00002 1.87927 A25 1.94501 -0.00001 0.00002 -0.00021 -0.00019 1.94482 A26 1.93592 0.00001 -0.00004 0.00032 0.00028 1.93620 A27 1.94267 0.00001 0.00000 -0.00003 -0.00002 1.94264 A28 1.87663 -0.00001 0.00002 -0.00011 -0.00009 1.87654 A29 1.88236 -0.00003 0.00002 -0.00043 -0.00041 1.88195 A30 1.87828 0.00002 -0.00002 0.00046 0.00044 1.87872 D1 -3.06494 0.00055 0.00015 -0.00441 -0.00427 -3.06921 D2 1.04287 -0.00021 -0.00026 -0.00443 -0.00469 1.03818 D3 -0.98747 -0.00040 -0.00032 -0.00404 -0.00436 -0.99183 D4 -0.97729 0.00055 0.00013 -0.00434 -0.00421 -0.98150 D5 3.13052 -0.00020 -0.00028 -0.00435 -0.00464 3.12588 D6 1.10018 -0.00039 -0.00034 -0.00397 -0.00431 1.09587 D7 1.13462 0.00057 0.00015 -0.00422 -0.00407 1.13055 D8 -1.04076 -0.00019 -0.00025 -0.00424 -0.00450 -1.04525 D9 -3.07110 -0.00038 -0.00032 -0.00385 -0.00417 -3.07526 D10 -0.41888 -0.00334 -0.00000 0.00000 0.00000 -0.41888 D11 -2.58989 -0.00160 0.00090 0.00074 0.00164 -2.58825 D12 1.69890 -0.00155 0.00092 0.00129 0.00221 1.70111 D13 1.74486 -0.00172 0.00084 0.00001 0.00085 1.74571 D14 -0.42615 0.00002 0.00174 0.00075 0.00249 -0.42366 D15 -2.42054 0.00008 0.00176 0.00130 0.00306 -2.41748 D16 -2.50040 -0.00176 0.00083 -0.00056 0.00027 -2.50013 D17 1.61178 -0.00002 0.00173 0.00018 0.00191 1.61369 D18 -0.38262 0.00003 0.00175 0.00073 0.00248 -0.38014 D19 -0.94772 0.00034 0.00020 -0.00187 -0.00167 -0.94939 D20 1.14255 0.00033 0.00021 -0.00194 -0.00173 1.14083 D21 -3.04983 0.00038 0.00016 -0.00116 -0.00100 -3.05083 D22 3.12561 -0.00021 -0.00013 -0.00230 -0.00243 3.12318 D23 -1.06730 -0.00022 -0.00011 -0.00237 -0.00248 -1.06979 D24 1.02350 -0.00017 -0.00016 -0.00159 -0.00176 1.02174 D25 1.08742 -0.00017 -0.00014 -0.00189 -0.00202 1.08540 D26 -3.10549 -0.00018 -0.00013 -0.00195 -0.00208 -3.10757 D27 -1.01469 -0.00014 -0.00017 -0.00117 -0.00135 -1.01604 D28 -3.11266 0.00072 0.00005 0.00280 0.00285 -3.10981 D29 -1.02937 0.00071 0.00005 0.00248 0.00253 -1.02684 D30 1.08560 0.00073 0.00005 0.00289 0.00294 1.08854 D31 -0.94665 -0.00036 -0.00045 0.00169 0.00124 -0.94541 D32 1.13664 -0.00036 -0.00046 0.00137 0.00092 1.13756 D33 -3.03158 -0.00035 -0.00045 0.00178 0.00134 -3.03025 D34 1.04272 -0.00034 -0.00049 0.00144 0.00095 1.04366 D35 3.12601 -0.00035 -0.00050 0.00113 0.00062 3.12663 D36 -1.04221 -0.00033 -0.00050 0.00154 0.00104 -1.04118 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008683 0.001800 NO RMS Displacement 0.002324 0.001200 NO Predicted change in Energy=-1.010712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156131 -1.563878 0.795166 2 6 0 0.134684 -0.062552 0.674635 3 6 0 1.622370 0.320625 0.930378 4 6 0 2.450804 -0.644571 1.784390 5 1 0 3.462310 -0.253538 1.919043 6 1 0 2.023894 -0.786892 2.781060 7 1 0 2.538735 -1.627300 1.318211 8 1 0 -1.196986 -1.769577 0.532580 9 1 0 0.473181 -2.160270 0.129179 10 1 0 0.002874 -1.923013 1.814569 11 1 0 1.656155 1.318575 1.377284 12 1 0 2.126657 0.415843 -0.037437 13 6 0 -0.795831 0.716657 1.616956 14 1 0 -1.845613 0.470645 1.435184 15 1 0 -0.578690 0.481265 2.663989 16 1 0 -0.677937 1.795726 1.488671 17 1 0 -0.109043 0.242635 -0.348302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533975 0.000000 3 C 2.594744 1.557382 0.000000 4 C 2.935949 2.633384 1.532071 0.000000 5 H 4.009139 3.557825 2.166218 1.092786 0.000000 6 H 3.049588 2.920755 2.193818 1.093553 1.759710 7 H 2.745888 2.939743 2.187362 1.091243 1.761025 8 H 1.092998 2.169668 3.532132 4.017342 5.092121 9 H 1.093278 2.193746 2.849104 2.991331 3.971665 10 H 1.092448 2.185895 2.904905 2.761826 3.842624 11 H 3.454241 2.171659 1.093971 2.156651 2.455043 12 H 3.134269 2.168839 1.095463 2.132746 2.461677 13 C 2.507069 1.536554 2.544784 3.524431 4.377705 14 H 2.720893 2.187307 3.507740 4.452510 5.378903 15 H 2.802439 2.182240 2.806399 3.349482 4.174274 16 H 3.469895 2.185453 2.789090 3.978884 4.639649 17 H 2.138510 1.094962 2.153809 3.447945 4.259295 6 7 8 9 10 6 H 0.000000 7 H 1.763880 0.000000 8 H 4.049124 3.820088 0.000000 9 H 3.365018 2.442206 1.762053 0.000000 10 H 2.511851 2.600848 1.762584 1.765791 0.000000 11 H 2.557110 3.075812 4.288429 3.880665 3.665031 12 H 3.066115 2.486369 4.018406 3.065632 3.662053 13 C 3.400977 4.086896 2.741926 3.478589 2.764930 14 H 4.285541 4.861848 2.500801 3.742214 3.048022 15 H 2.897477 3.996937 3.160931 3.809121 2.615394 16 H 3.954754 4.700335 3.727588 4.338571 3.794567 17 H 3.924570 3.644811 2.451238 2.518119 3.062771 11 12 13 14 15 11 H 0.000000 12 H 1.742910 0.000000 13 C 2.536136 3.371712 0.000000 14 H 3.603431 4.236808 1.093437 0.000000 15 H 2.711315 3.823726 1.094914 1.764984 0.000000 16 H 2.384966 3.478337 1.093045 1.766966 1.766078 17 H 2.692809 2.263844 2.135092 2.499698 3.058007 16 17 16 H 0.000000 17 H 2.471882 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4287532 3.6074315 2.8412224 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0753189539 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.99D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000066 -0.000636 -0.000117 Rot= 1.000000 0.000085 -0.000003 0.000032 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.827525098 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000756782 -0.000443879 -0.003622630 2 6 -0.001479066 0.001462497 0.006495349 3 6 0.001784468 -0.002900862 -0.006011577 4 6 -0.001043179 0.001903279 0.003138842 5 1 0.000003999 -0.000005351 -0.000000963 6 1 -0.000000559 -0.000003753 -0.000000194 7 1 -0.000003208 -0.000011036 -0.000007618 8 1 -0.000006196 -0.000003253 0.000000832 9 1 0.000006592 0.000002671 0.000003752 10 1 -0.000005871 0.000006344 0.000003686 11 1 0.000000423 -0.000005364 -0.000000345 12 1 -0.000003270 -0.000010040 0.000007704 13 6 0.000030429 0.000009429 0.000024105 14 1 -0.000013152 0.000002595 -0.000003780 15 1 -0.000011634 -0.000002172 -0.000014830 16 1 -0.000010954 -0.000003231 -0.000010755 17 1 -0.000005603 0.000002127 -0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495349 RMS 0.001551178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003257875 RMS 0.000624684 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 85 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.04D-07 DEPred=-1.01D-06 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.0735D+00 4.9643D-02 Trust test= 8.95D-01 RLast= 1.65D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00249 0.00278 0.00361 0.01282 0.03651 Eigenvalues --- 0.03944 0.04219 0.04422 0.04636 0.04690 Eigenvalues --- 0.04908 0.04932 0.05062 0.05395 0.07766 Eigenvalues --- 0.10531 0.12041 0.12316 0.12378 0.12766 Eigenvalues --- 0.13191 0.14594 0.15146 0.15695 0.16290 Eigenvalues --- 0.17622 0.18257 0.23246 0.27318 0.27859 Eigenvalues --- 0.28977 0.30494 0.32738 0.33250 0.33650 Eigenvalues --- 0.33864 0.34024 0.34094 0.34221 0.34397 Eigenvalues --- 0.34614 0.34823 0.34877 0.355101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.07125086D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89840 0.10160 Iteration 1 RMS(Cart)= 0.00039619 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89879 0.00000 0.00001 0.00002 0.00003 2.89882 R2 2.06547 0.00001 0.00000 0.00001 0.00002 2.06548 R3 2.06600 0.00000 0.00002 -0.00003 -0.00001 2.06599 R4 2.06443 0.00000 -0.00001 0.00002 0.00001 2.06443 R5 2.94302 -0.00002 0.00001 -0.00005 -0.00004 2.94298 R6 2.90367 0.00000 0.00001 -0.00004 -0.00002 2.90364 R7 2.06918 0.00000 -0.00001 0.00003 0.00002 2.06920 R8 2.89520 -0.00001 -0.00002 0.00002 -0.00000 2.89519 R9 2.06730 -0.00000 -0.00000 -0.00001 -0.00001 2.06729 R10 2.07012 -0.00001 -0.00002 -0.00002 -0.00004 2.07009 R11 2.06507 0.00000 -0.00000 0.00001 0.00001 2.06507 R12 2.06652 0.00000 0.00001 -0.00001 -0.00000 2.06651 R13 2.06215 0.00001 0.00002 0.00001 0.00003 2.06218 R14 2.06630 0.00001 -0.00001 0.00006 0.00004 2.06634 R15 2.06909 -0.00002 0.00002 -0.00007 -0.00005 2.06904 R16 2.06556 -0.00000 0.00000 -0.00002 -0.00001 2.06554 A1 1.92394 0.00001 0.00002 0.00004 0.00006 1.92400 A2 1.95725 -0.00001 -0.00002 -0.00001 -0.00003 1.95721 A3 1.94709 -0.00001 0.00001 -0.00007 -0.00007 1.94702 A4 1.87460 0.00000 -0.00000 0.00006 0.00006 1.87465 A5 1.87645 -0.00000 0.00000 -0.00004 -0.00004 1.87641 A6 1.88107 0.00001 -0.00000 0.00004 0.00003 1.88110 A7 1.99215 -0.00044 -0.00004 -0.00016 -0.00020 1.99195 A8 1.91062 0.00144 -0.00005 0.00017 0.00011 1.91074 A9 1.87968 -0.00104 0.00004 -0.00008 -0.00005 1.87963 A10 1.93158 -0.00002 0.00002 0.00019 0.00021 1.93179 A11 1.87283 0.00001 0.00001 0.00000 0.00001 1.87284 A12 1.87213 -0.00000 0.00003 -0.00013 -0.00010 1.87203 A13 2.04099 -0.00003 -0.00010 -0.00009 -0.00019 2.04080 A14 1.89761 0.00006 0.00011 -0.00002 0.00009 1.89770 A15 1.89236 -0.00002 -0.00004 0.00003 -0.00001 1.89235 A16 1.90740 -0.00127 0.00011 -0.00007 0.00004 1.90744 A17 1.87372 0.00130 -0.00009 0.00010 0.00001 1.87372 A18 1.84150 -0.00002 0.00002 0.00008 0.00010 1.84159 A19 1.92172 0.00001 0.00002 0.00007 0.00009 1.92181 A20 1.95944 0.00000 0.00003 -0.00001 0.00002 1.95946 A21 1.95281 -0.00001 -0.00009 0.00001 -0.00009 1.95272 A22 1.87090 -0.00000 -0.00000 0.00003 0.00003 1.87093 A23 1.87580 -0.00000 0.00005 -0.00008 -0.00003 1.87577 A24 1.87927 0.00000 0.00000 -0.00002 -0.00002 1.87925 A25 1.94482 -0.00000 0.00002 -0.00010 -0.00008 1.94473 A26 1.93620 0.00001 -0.00003 0.00014 0.00011 1.93631 A27 1.94264 0.00000 0.00000 -0.00000 0.00000 1.94264 A28 1.87654 -0.00000 0.00001 -0.00006 -0.00005 1.87649 A29 1.88195 -0.00001 0.00004 -0.00016 -0.00011 1.88183 A30 1.87872 0.00001 -0.00004 0.00018 0.00014 1.87886 D1 -3.06921 0.00059 0.00043 0.00041 0.00084 -3.06837 D2 1.03818 -0.00020 0.00048 0.00014 0.00061 1.03879 D3 -0.99183 -0.00039 0.00044 0.00025 0.00070 -0.99114 D4 -0.98150 0.00059 0.00043 0.00050 0.00093 -0.98058 D5 3.12588 -0.00019 0.00047 0.00023 0.00070 3.12659 D6 1.09587 -0.00038 0.00044 0.00034 0.00078 1.09666 D7 1.13055 0.00059 0.00041 0.00048 0.00089 1.13144 D8 -1.04525 -0.00020 0.00046 0.00021 0.00067 -1.04458 D9 -3.07526 -0.00039 0.00042 0.00033 0.00075 -3.07451 D10 -0.41888 -0.00326 -0.00000 0.00000 -0.00000 -0.41888 D11 -2.58825 -0.00157 -0.00017 0.00018 0.00002 -2.58823 D12 1.70111 -0.00157 -0.00022 0.00009 -0.00013 1.70097 D13 1.74571 -0.00169 -0.00009 0.00025 0.00017 1.74588 D14 -0.42366 -0.00000 -0.00025 0.00044 0.00019 -0.42347 D15 -2.41748 -0.00001 -0.00031 0.00035 0.00004 -2.41745 D16 -2.50013 -0.00169 -0.00003 0.00020 0.00017 -2.49996 D17 1.61369 -0.00000 -0.00019 0.00039 0.00019 1.61388 D18 -0.38014 -0.00001 -0.00025 0.00029 0.00004 -0.38010 D19 -0.94939 0.00031 0.00017 -0.00028 -0.00011 -0.94950 D20 1.14083 0.00031 0.00018 -0.00033 -0.00015 1.14067 D21 -3.05083 0.00032 0.00010 -0.00001 0.00010 -3.05074 D22 3.12318 -0.00016 0.00025 -0.00033 -0.00009 3.12309 D23 -1.06979 -0.00016 0.00025 -0.00038 -0.00013 -1.06992 D24 1.02174 -0.00015 0.00018 -0.00006 0.00011 1.02186 D25 1.08540 -0.00016 0.00021 -0.00036 -0.00015 1.08525 D26 -3.10757 -0.00016 0.00021 -0.00041 -0.00020 -3.10777 D27 -1.01604 -0.00015 0.00014 -0.00009 0.00005 -1.01599 D28 -3.10981 0.00066 -0.00029 0.00022 -0.00007 -3.10988 D29 -1.02684 0.00067 -0.00026 0.00029 0.00004 -1.02681 D30 1.08854 0.00067 -0.00030 0.00026 -0.00004 1.08850 D31 -0.94541 -0.00035 -0.00013 0.00005 -0.00007 -0.94548 D32 1.13756 -0.00035 -0.00009 0.00013 0.00004 1.13760 D33 -3.03025 -0.00035 -0.00014 0.00010 -0.00004 -3.03028 D34 1.04366 -0.00032 -0.00010 0.00016 0.00006 1.04373 D35 3.12663 -0.00032 -0.00006 0.00024 0.00017 3.12680 D36 -1.04118 -0.00032 -0.00011 0.00021 0.00010 -1.04108 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001731 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-4.272898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5574 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5366 -DE/DX = 0.0 ! ! R7 R(2,17) 1.095 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,11) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R16 R(13,16) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2338 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1421 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5599 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4064 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5127 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7775 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1419 -DE/DX = -0.0004 ! ! A8 A(1,2,13) 109.4707 -DE/DX = 0.0014 ! ! A9 A(1,2,17) 107.6977 -DE/DX = -0.001 ! ! A10 A(3,2,13) 110.6714 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.3054 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2649 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9403 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7252 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.424 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2859 -DE/DX = -0.0013 ! ! A17 A(4,3,12) 107.3561 -DE/DX = 0.0013 ! ! A18 A(11,3,12) 105.51 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1063 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2678 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8876 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.1946 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4757 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6743 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4299 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.9363 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3052 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5177 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8276 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6427 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.8525 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) 59.4833 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -56.8278 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -56.2358 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) 179.1 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 62.7889 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 64.7756 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -59.8886 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -176.1997 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -24.0002 -DE/DX = -0.0033 ! ! D11 D(1,2,3,11) -148.2959 -DE/DX = -0.0016 ! ! D12 D(1,2,3,12) 97.4663 -DE/DX = -0.0016 ! ! D13 D(13,2,3,4) 100.0219 -DE/DX = -0.0017 ! ! D14 D(13,2,3,11) -24.2738 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -138.5116 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -143.2469 -DE/DX = -0.0017 ! ! D17 D(17,2,3,11) 92.4575 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -21.7804 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.3962 -DE/DX = 0.0003 ! ! D20 D(1,2,13,15) 65.3645 -DE/DX = 0.0003 ! ! D21 D(1,2,13,16) -174.7998 -DE/DX = 0.0003 ! ! D22 D(3,2,13,14) 178.9451 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -61.2942 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 58.5414 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 62.1889 -DE/DX = -0.0002 ! ! D26 D(17,2,13,15) -178.0504 -DE/DX = -0.0002 ! ! D27 D(17,2,13,16) -58.2148 -DE/DX = -0.0002 ! ! D28 D(2,3,4,5) -178.1789 -DE/DX = 0.0007 ! ! D29 D(2,3,4,6) -58.8337 -DE/DX = 0.0007 ! ! D30 D(2,3,4,7) 62.3686 -DE/DX = 0.0007 ! ! D31 D(11,3,4,5) -54.1679 -DE/DX = -0.0004 ! ! D32 D(11,3,4,6) 65.1773 -DE/DX = -0.0003 ! ! D33 D(11,3,4,7) -173.6203 -DE/DX = -0.0003 ! ! D34 D(12,3,4,5) 59.7974 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) 179.1426 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -59.655 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933106 RMS(Int)= 0.00630239 Iteration 2 RMS(Cart)= 0.00005110 RMS(Int)= 0.00630231 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00630231 Iteration 1 RMS(Cart)= 0.00622635 RMS(Int)= 0.00421105 Iteration 2 RMS(Cart)= 0.00415651 RMS(Int)= 0.00465450 Iteration 3 RMS(Cart)= 0.00277546 RMS(Int)= 0.00535478 Iteration 4 RMS(Cart)= 0.00185363 RMS(Int)= 0.00594250 Iteration 5 RMS(Cart)= 0.00123813 RMS(Int)= 0.00637361 Iteration 6 RMS(Cart)= 0.00082709 RMS(Int)= 0.00667536 Iteration 7 RMS(Cart)= 0.00055254 RMS(Int)= 0.00688224 Iteration 8 RMS(Cart)= 0.00036915 RMS(Int)= 0.00702261 Iteration 9 RMS(Cart)= 0.00024663 RMS(Int)= 0.00711729 Iteration 10 RMS(Cart)= 0.00016478 RMS(Int)= 0.00718093 Iteration 11 RMS(Cart)= 0.00011009 RMS(Int)= 0.00722361 Iteration 12 RMS(Cart)= 0.00007356 RMS(Int)= 0.00725221 Iteration 13 RMS(Cart)= 0.00004914 RMS(Int)= 0.00727134 Iteration 14 RMS(Cart)= 0.00003284 RMS(Int)= 0.00728414 Iteration 15 RMS(Cart)= 0.00002194 RMS(Int)= 0.00729270 Iteration 16 RMS(Cart)= 0.00001466 RMS(Int)= 0.00729842 Iteration 17 RMS(Cart)= 0.00000979 RMS(Int)= 0.00730225 Iteration 18 RMS(Cart)= 0.00000654 RMS(Int)= 0.00730480 Iteration 19 RMS(Cart)= 0.00000437 RMS(Int)= 0.00730651 Iteration 20 RMS(Cart)= 0.00000292 RMS(Int)= 0.00730765 Iteration 21 RMS(Cart)= 0.00000195 RMS(Int)= 0.00730841 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00730892 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00730926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161168 -1.554018 0.820054 2 6 0 0.143568 -0.058197 0.668765 3 6 0 1.625167 0.333149 0.946494 4 6 0 2.461357 -0.655553 1.765429 5 1 0 3.471875 -0.264847 1.908252 6 1 0 2.039453 -0.831766 2.758860 7 1 0 2.551205 -1.622414 1.267370 8 1 0 -1.200673 -1.757247 0.550247 9 1 0 0.470719 -2.170546 0.175126 10 1 0 -0.016783 -1.891004 1.849185 11 1 0 1.645337 1.328888 1.399123 12 1 0 2.142408 0.436636 -0.013596 13 6 0 -0.805826 0.709503 1.601664 14 1 0 -1.850937 0.454301 1.405971 15 1 0 -0.599724 0.472970 2.650646 16 1 0 -0.696488 1.789997 1.477903 17 1 0 -0.088057 0.250529 -0.355937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534026 0.000000 3 C 2.601610 1.557376 0.000000 4 C 2.928926 2.632803 1.532122 0.000000 5 H 4.005638 3.557620 2.166312 1.092793 0.000000 6 H 3.020488 2.925967 2.193930 1.093600 1.759762 7 H 2.749861 2.932886 2.187403 1.091309 1.761065 8 H 1.093009 2.169747 3.537249 4.012588 5.089611 9 H 1.093307 2.193793 2.862908 2.964272 3.955041 10 H 1.092482 2.185929 2.908213 2.770295 3.849495 11 H 3.451077 2.170884 1.093973 2.176712 2.476983 12 H 3.156602 2.169294 1.095455 2.111761 2.439890 13 C 2.479924 1.536558 2.545705 3.544669 4.397963 14 H 2.689232 2.187277 3.508432 4.467311 5.394608 15 H 2.766240 2.182309 2.806033 3.380442 4.203979 16 H 3.449894 2.185456 2.791932 4.004418 4.667208 17 H 2.155154 1.094978 2.153669 3.438123 4.250327 6 7 8 9 10 6 H 0.000000 7 H 1.763961 0.000000 8 H 4.029008 3.822176 0.000000 9 H 3.305895 2.412854 1.762125 0.000000 10 H 2.485478 2.646736 1.762591 1.765864 0.000000 11 H 2.583145 3.090007 4.283059 3.888951 3.651425 12 H 3.050567 2.459202 4.038221 3.102830 3.681028 13 C 3.436600 4.101127 2.710394 3.458216 2.728825 14 H 4.315022 4.869375 2.458872 3.714148 3.010152 15 H 2.946065 4.028950 3.121968 3.776536 2.563305 16 H 3.999983 4.715547 3.701038 4.329607 3.761597 17 H 3.924235 3.620600 2.467843 2.540839 3.074704 11 12 13 14 15 11 H 0.000000 12 H 1.743264 0.000000 13 C 2.536308 3.372773 0.000000 14 H 3.604009 4.238194 1.093472 0.000000 15 H 2.709096 3.823453 1.094893 1.764964 0.000000 16 H 2.388090 3.480730 1.093041 1.766921 1.766140 17 H 2.692164 2.264245 2.134959 2.500718 3.057912 16 17 16 H 0.000000 17 H 2.470449 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5223568 3.5905500 2.8335497 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.1581071183 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.77D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000067 -0.000661 0.000471 Rot= 1.000000 0.000637 -0.000370 0.000107 Ang= 0.09 deg. 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. SCF Done: E(RB3LYP) = -197.826551392 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002694833 -0.001639352 -0.006877814 2 6 -0.003860918 0.001512793 0.010126825 3 6 0.002953480 -0.005344525 -0.009367036 4 6 -0.001651030 0.003262675 0.006027899 5 1 0.000015449 0.000004519 0.000022884 6 1 0.000357845 -0.000276907 0.000186317 7 1 -0.000284316 0.000359220 -0.000229824 8 1 0.000148053 0.000092694 -0.000056653 9 1 -0.000235366 -0.000565001 0.000077274 10 1 0.000128338 0.000405410 -0.000139708 11 1 0.001074826 -0.001124513 0.001485027 12 1 -0.001330321 0.001679070 -0.000942348 13 6 0.000381779 0.003004430 -0.000320265 14 1 0.000130117 0.000074751 -0.000084677 15 1 0.000130980 -0.000020995 -0.000122389 16 1 -0.000256070 0.000346316 0.000289003 17 1 -0.000397678 -0.001770586 -0.000074516 ------------------------------------------------------------------- Cartesian Forces: Max 0.010126825 RMS 0.002714743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006003135 RMS 0.001353779 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 86 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00278 0.00360 0.01282 0.03660 Eigenvalues --- 0.03926 0.04201 0.04426 0.04637 0.04690 Eigenvalues --- 0.04909 0.04933 0.05061 0.05399 0.07767 Eigenvalues --- 0.10537 0.12041 0.12318 0.12378 0.12778 Eigenvalues --- 0.13189 0.14587 0.15149 0.15698 0.16286 Eigenvalues --- 0.17625 0.18258 0.23222 0.27311 0.27860 Eigenvalues --- 0.28985 0.30490 0.32737 0.33250 0.33646 Eigenvalues --- 0.33858 0.34025 0.34095 0.34220 0.34397 Eigenvalues --- 0.34616 0.34823 0.34880 0.355101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.31120568D-04 EMin= 2.48601376D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02447992 RMS(Int)= 0.00037870 Iteration 2 RMS(Cart)= 0.00044357 RMS(Int)= 0.00008779 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008779 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89889 0.00043 0.00000 0.00041 0.00041 2.89930 R2 2.06549 -0.00014 0.00000 0.00006 0.00006 2.06555 R3 2.06605 0.00014 0.00000 -0.00070 -0.00070 2.06535 R4 2.06449 -0.00024 0.00000 0.00021 0.00021 2.06470 R5 2.94301 0.00022 0.00000 0.00374 0.00374 2.94675 R6 2.90367 0.00132 0.00000 -0.00036 -0.00036 2.90331 R7 2.06921 -0.00035 0.00000 -0.00007 -0.00007 2.06914 R8 2.89529 0.00019 0.00000 0.00021 0.00021 2.89550 R9 2.06731 -0.00039 0.00000 -0.00034 -0.00034 2.06697 R10 2.07011 0.00036 0.00000 -0.00053 -0.00053 2.06958 R11 2.06508 0.00002 0.00000 0.00012 0.00012 2.06519 R12 2.06660 0.00008 0.00000 -0.00042 -0.00042 2.06618 R13 2.06228 -0.00024 0.00000 0.00001 0.00001 2.06229 R14 2.06636 -0.00013 0.00000 0.00047 0.00047 2.06684 R15 2.06905 -0.00009 0.00000 -0.00039 -0.00039 2.06866 R16 2.06555 0.00028 0.00000 -0.00014 -0.00014 2.06541 A1 1.92398 -0.00018 0.00000 -0.00062 -0.00062 1.92336 A2 1.95722 0.00100 0.00000 0.00106 0.00106 1.95829 A3 1.94704 -0.00068 0.00000 -0.00034 -0.00034 1.94669 A4 1.87466 -0.00032 0.00000 0.00002 0.00002 1.87467 A5 1.87640 0.00030 0.00000 -0.00039 -0.00039 1.87601 A6 1.88111 -0.00012 0.00000 0.00024 0.00024 1.88135 A7 2.00031 -0.00157 0.00000 -0.00636 -0.00661 1.99370 A8 1.88028 0.00530 0.00000 0.03059 0.03066 1.91093 A9 1.90202 -0.00269 0.00000 -0.02446 -0.02450 1.87752 A10 1.93263 -0.00198 0.00000 -0.00070 -0.00078 1.93185 A11 1.87264 0.00133 0.00000 0.00181 0.00163 1.87427 A12 1.87193 -0.00047 0.00000 -0.00168 -0.00147 1.87045 A13 2.04023 0.00081 0.00000 0.00292 0.00272 2.04295 A14 1.89657 0.00106 0.00000 0.00184 0.00164 1.89822 A15 1.89298 -0.00147 0.00000 -0.00008 -0.00034 1.89264 A16 1.93494 -0.00364 0.00000 -0.03020 -0.03014 1.90480 A17 1.84598 0.00326 0.00000 0.02755 0.02755 1.87353 A18 1.84204 -0.00001 0.00000 -0.00104 -0.00080 1.84124 A19 1.92178 0.00000 0.00000 -0.00022 -0.00022 1.92156 A20 1.95949 0.00084 0.00000 0.00033 0.00033 1.95982 A21 1.95273 -0.00081 0.00000 0.00063 0.00063 1.95336 A22 1.87091 -0.00029 0.00000 0.00023 0.00023 1.87114 A23 1.87578 0.00026 0.00000 -0.00074 -0.00074 1.87504 A24 1.87925 -0.00000 0.00000 -0.00029 -0.00029 1.87897 A25 1.94473 -0.00014 0.00000 -0.00034 -0.00034 1.94440 A26 1.93632 -0.00030 0.00000 0.00000 0.00000 1.93632 A27 1.94264 0.00068 0.00000 0.00009 0.00009 1.94273 A28 1.87649 0.00017 0.00000 0.00012 0.00012 1.87661 A29 1.88184 -0.00023 0.00000 -0.00118 -0.00118 1.88066 A30 1.87885 -0.00018 0.00000 0.00133 0.00133 1.88018 D1 -3.08089 0.00045 0.00000 0.00642 0.00636 -3.07453 D2 1.04286 0.00005 0.00000 -0.01166 -0.01175 1.03111 D3 -0.98270 -0.00084 0.00000 -0.01335 -0.01319 -0.99589 D4 -0.99310 0.00058 0.00000 0.00672 0.00666 -0.98644 D5 3.13065 0.00018 0.00000 -0.01135 -0.01145 3.11920 D6 1.10509 -0.00072 0.00000 -0.01304 -0.01289 1.09220 D7 1.11893 0.00064 0.00000 0.00754 0.00748 1.12641 D8 -1.04050 0.00023 0.00000 -0.01054 -0.01063 -1.05114 D9 -3.06606 -0.00066 0.00000 -0.01223 -0.01207 -3.07814 D10 -0.34907 -0.00600 0.00000 0.00000 0.00000 -0.34907 D11 -2.55450 -0.00258 0.00000 0.03754 0.03758 -2.51692 D12 1.73444 -0.00234 0.00000 0.03786 0.03784 1.77228 D13 1.78215 -0.00169 0.00000 0.03524 0.03518 1.81732 D14 -0.42328 0.00174 0.00000 0.07278 0.07276 -0.35052 D15 -2.41753 0.00197 0.00000 0.07310 0.07302 -2.34451 D16 -2.46348 -0.00254 0.00000 0.03390 0.03394 -2.42954 D17 1.61428 0.00089 0.00000 0.07144 0.07152 1.68580 D18 -0.37997 0.00112 0.00000 0.07176 0.07178 -0.30819 D19 -0.95653 0.00040 0.00000 0.00369 0.00371 -0.95282 D20 1.13365 0.00031 0.00000 0.00361 0.00364 1.13728 D21 -3.05777 0.00033 0.00000 0.00535 0.00538 -3.05240 D22 3.12667 -0.00001 0.00000 -0.00925 -0.00933 3.11734 D23 -1.06634 -0.00010 0.00000 -0.00933 -0.00941 -1.07574 D24 1.02543 -0.00008 0.00000 -0.00759 -0.00767 1.01776 D25 1.08867 -0.00027 0.00000 -0.01007 -0.01001 1.07866 D26 -3.10433 -0.00036 0.00000 -0.01014 -0.01009 -3.11442 D27 -1.01257 -0.00034 0.00000 -0.00840 -0.00835 -1.02092 D28 -3.12422 0.00059 0.00000 0.00846 0.00847 -3.11574 D29 -1.04116 0.00077 0.00000 0.00882 0.00883 -1.03233 D30 1.07417 0.00079 0.00000 0.00913 0.00915 1.08332 D31 -0.93790 -0.00050 0.00000 -0.01347 -0.01333 -0.95123 D32 1.14516 -0.00032 0.00000 -0.01311 -0.01298 1.13218 D33 -3.02269 -0.00031 0.00000 -0.01280 -0.01266 -3.03536 D34 1.05049 -0.00049 0.00000 -0.01418 -0.01433 1.03615 D35 3.13354 -0.00032 0.00000 -0.01383 -0.01398 3.11956 D36 -1.03431 -0.00030 0.00000 -0.01351 -0.01366 -1.04797 Item Value Threshold Converged? Maximum Force 0.002684 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.094574 0.001800 NO RMS Displacement 0.024459 0.001200 NO Predicted change in Energy=-3.257646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155334 -1.564166 0.824587 2 6 0 0.135747 -0.064568 0.681826 3 6 0 1.620337 0.327846 0.953092 4 6 0 2.467438 -0.663749 1.757392 5 1 0 3.474871 -0.265774 1.902384 6 1 0 2.049954 -0.856603 2.749352 7 1 0 2.565350 -1.623462 1.247162 8 1 0 -1.193537 -1.774461 0.555049 9 1 0 0.480504 -2.171873 0.175807 10 1 0 -0.007239 -1.905477 1.851883 11 1 0 1.641565 1.302441 1.449170 12 1 0 2.120260 0.478601 -0.009588 13 6 0 -0.811108 0.730447 1.593876 14 1 0 -1.857751 0.482017 1.396263 15 1 0 -0.613904 0.511890 2.648238 16 1 0 -0.691060 1.807112 1.449101 17 1 0 -0.094659 0.220161 -0.350037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534243 0.000000 3 C 2.597928 1.559352 0.000000 4 C 2.925714 2.636786 1.532234 0.000000 5 H 4.003230 3.560898 2.166296 1.092854 0.000000 6 H 3.011421 2.926802 2.194093 1.093376 1.759780 7 H 2.753943 2.941551 2.187951 1.091316 1.760642 8 H 1.093043 2.169517 3.534971 4.010243 5.087778 9 H 1.092938 2.194458 2.855168 2.953600 3.947216 10 H 1.092594 2.185960 2.905953 2.770351 3.849191 11 H 3.440404 2.173710 1.093791 2.154755 2.454733 12 H 3.169712 2.170571 1.095172 2.132537 2.458598 13 C 2.507408 1.536366 2.546491 3.566425 4.411038 14 H 2.722481 2.187055 3.509596 4.488925 5.408531 15 H 2.801070 2.181984 2.810555 3.416196 4.228373 16 H 3.470235 2.185294 2.788693 4.021978 4.675180 17 H 2.137111 1.094943 2.156607 3.433205 4.248656 6 7 8 9 10 6 H 0.000000 7 H 1.763599 0.000000 8 H 4.022147 3.825056 0.000000 9 H 3.288805 2.407309 1.761867 0.000000 10 H 2.477424 2.657713 1.762455 1.765811 0.000000 11 H 2.553180 3.074914 4.278385 3.878191 3.629252 12 H 3.065855 2.489216 4.046771 3.122208 3.697994 13 C 3.469803 4.130566 2.738609 3.478885 2.767827 14 H 4.346597 4.900928 2.498102 3.741668 3.054850 15 H 2.996520 4.078038 3.153540 3.809622 2.616464 16 H 4.037225 4.734324 3.725517 4.338912 3.796466 17 H 3.919822 3.609105 2.450557 2.515780 3.061769 11 12 13 14 15 11 H 0.000000 12 H 1.742365 0.000000 13 C 2.522642 3.350738 0.000000 14 H 3.594594 4.219123 1.093723 0.000000 15 H 2.673924 3.813240 1.094686 1.765075 0.000000 16 H 2.386594 3.434565 1.092967 1.766306 1.766772 17 H 2.724509 2.255784 2.133656 2.495321 3.056857 16 17 16 H 0.000000 17 H 2.472045 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4993673 3.5881708 2.8107608 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9428101251 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.002468 -0.004555 0.001935 Rot= 0.999999 0.000817 -0.000352 0.000467 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.826867987 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000525732 -0.000363656 -0.003155211 2 6 -0.001488206 0.001232890 0.005896177 3 6 0.001732141 -0.002559101 -0.005611038 4 6 -0.000853202 0.001579571 0.002967748 5 1 -0.000037785 0.000046020 -0.000005200 6 1 0.000017317 0.000037999 0.000005726 7 1 -0.000022413 -0.000004258 0.000007741 8 1 0.000013823 0.000009893 -0.000016580 9 1 -0.000011406 -0.000007884 -0.000038469 10 1 0.000000437 -0.000045058 -0.000070602 11 1 0.000005317 0.000043183 0.000034939 12 1 -0.000000235 0.000098198 -0.000003566 13 6 -0.000313799 -0.000098303 -0.000260150 14 1 0.000113646 -0.000010086 0.000030013 15 1 0.000107110 0.000041258 0.000127817 16 1 0.000110895 0.000051923 0.000090696 17 1 0.000100630 -0.000052589 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.005896177 RMS 0.001415673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002983997 RMS 0.000576933 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 86 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-04 DEPred=-3.26D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.0735D+00 5.3928D-01 Trust test= 9.72D-01 RLast= 1.80D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00278 0.00360 0.01310 0.03652 Eigenvalues --- 0.03938 0.04218 0.04422 0.04637 0.04690 Eigenvalues --- 0.04918 0.04929 0.05059 0.05396 0.07771 Eigenvalues --- 0.10584 0.12039 0.12296 0.12377 0.12774 Eigenvalues --- 0.13195 0.14560 0.15142 0.15714 0.16330 Eigenvalues --- 0.17571 0.18347 0.23138 0.27456 0.27861 Eigenvalues --- 0.29011 0.30417 0.32740 0.33248 0.33650 Eigenvalues --- 0.33861 0.34015 0.34100 0.34222 0.34390 Eigenvalues --- 0.34614 0.34817 0.34880 0.355041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.77358179D-06 EMin= 2.48635868D-03 Quartic linear search produced a step of 0.00895. Iteration 1 RMS(Cart)= 0.00252294 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89930 -0.00001 0.00000 -0.00020 -0.00019 2.89911 R2 2.06555 -0.00001 0.00000 -0.00001 -0.00001 2.06554 R3 2.06535 0.00002 -0.00001 0.00012 0.00011 2.06546 R4 2.06470 -0.00005 0.00000 -0.00016 -0.00016 2.06455 R5 2.94675 0.00016 0.00003 0.00039 0.00043 2.94718 R6 2.90331 -0.00003 -0.00000 -0.00004 -0.00005 2.90326 R7 2.06914 -0.00003 -0.00000 -0.00010 -0.00010 2.06904 R8 2.89550 -0.00001 0.00000 -0.00016 -0.00015 2.89535 R9 2.06697 0.00006 -0.00000 0.00019 0.00019 2.06715 R10 2.06958 0.00002 -0.00000 0.00007 0.00007 2.06965 R11 2.06519 -0.00002 0.00000 -0.00007 -0.00007 2.06513 R12 2.06618 -0.00001 -0.00000 -0.00000 -0.00001 2.06618 R13 2.06229 -0.00000 0.00000 0.00005 0.00005 2.06234 R14 2.06684 -0.00011 0.00000 -0.00039 -0.00039 2.06645 R15 2.06866 0.00013 -0.00000 0.00044 0.00044 2.06909 R16 2.06541 0.00005 -0.00000 0.00019 0.00018 2.06559 A1 1.92336 -0.00003 -0.00001 -0.00040 -0.00040 1.92296 A2 1.95829 -0.00002 0.00001 -0.00025 -0.00024 1.95804 A3 1.94669 0.00010 -0.00000 0.00094 0.00094 1.94763 A4 1.87467 -0.00001 0.00000 -0.00038 -0.00038 1.87429 A5 1.87601 -0.00001 -0.00000 0.00019 0.00018 1.87619 A6 1.88135 -0.00003 0.00000 -0.00011 -0.00011 1.88124 A7 1.99370 -0.00007 -0.00006 0.00185 0.00179 1.99548 A8 1.91093 0.00120 0.00027 -0.00039 -0.00012 1.91081 A9 1.87752 -0.00104 -0.00022 -0.00044 -0.00066 1.87685 A10 1.93185 -0.00020 -0.00001 -0.00084 -0.00085 1.93099 A11 1.87427 -0.00008 0.00001 -0.00102 -0.00101 1.87327 A12 1.87045 0.00013 -0.00001 0.00082 0.00081 1.87126 A13 2.04295 0.00028 0.00002 0.00125 0.00127 2.04422 A14 1.89822 -0.00004 0.00001 -0.00072 -0.00071 1.89751 A15 1.89264 -0.00011 -0.00000 0.00021 0.00021 1.89285 A16 1.90480 -0.00128 -0.00027 -0.00056 -0.00083 1.90397 A17 1.87353 0.00115 0.00025 0.00033 0.00058 1.87411 A18 1.84124 0.00000 -0.00001 -0.00068 -0.00069 1.84055 A19 1.92156 -0.00008 -0.00000 -0.00072 -0.00072 1.92084 A20 1.95982 -0.00001 0.00000 -0.00020 -0.00020 1.95962 A21 1.95336 0.00002 0.00001 0.00042 0.00043 1.95379 A22 1.87114 0.00001 0.00000 -0.00010 -0.00010 1.87104 A23 1.87504 0.00004 -0.00001 0.00049 0.00049 1.87552 A24 1.87897 0.00001 -0.00000 0.00014 0.00014 1.87910 A25 1.94440 0.00001 -0.00000 0.00069 0.00068 1.94508 A26 1.93632 -0.00005 0.00000 -0.00081 -0.00081 1.93551 A27 1.94273 -0.00001 0.00000 -0.00011 -0.00011 1.94262 A28 1.87661 0.00004 0.00000 0.00051 0.00051 1.87712 A29 1.88066 0.00006 -0.00001 0.00105 0.00104 1.88170 A30 1.88018 -0.00005 0.00001 -0.00131 -0.00130 1.87887 D1 -3.07453 0.00051 0.00006 -0.00213 -0.00207 -3.07661 D2 1.03111 -0.00013 -0.00011 -0.00207 -0.00218 1.02893 D3 -0.99589 -0.00034 -0.00012 -0.00259 -0.00270 -0.99860 D4 -0.98644 0.00047 0.00006 -0.00305 -0.00299 -0.98943 D5 3.11920 -0.00017 -0.00010 -0.00299 -0.00309 3.11611 D6 1.09220 -0.00039 -0.00012 -0.00351 -0.00362 1.08858 D7 1.12641 0.00049 0.00007 -0.00270 -0.00264 1.12377 D8 -1.05114 -0.00015 -0.00010 -0.00264 -0.00274 -1.05388 D9 -3.07814 -0.00037 -0.00011 -0.00316 -0.00327 -3.08140 D10 -0.34907 -0.00298 0.00000 0.00000 0.00000 -0.34907 D11 -2.51692 -0.00143 0.00034 0.00042 0.00076 -2.51616 D12 1.77228 -0.00136 0.00034 0.00149 0.00183 1.77411 D13 1.81732 -0.00159 0.00031 0.00020 0.00052 1.81784 D14 -0.35052 -0.00004 0.00065 0.00063 0.00128 -0.34925 D15 -2.34451 0.00003 0.00065 0.00170 0.00235 -2.34216 D16 -2.42954 -0.00159 0.00030 0.00013 0.00044 -2.42910 D17 1.68580 -0.00003 0.00064 0.00056 0.00120 1.68700 D18 -0.30819 0.00004 0.00064 0.00163 0.00227 -0.30592 D19 -0.95282 0.00041 0.00003 0.00108 0.00112 -0.95170 D20 1.13728 0.00044 0.00003 0.00164 0.00167 1.13895 D21 -3.05240 0.00033 0.00005 -0.00064 -0.00059 -3.05299 D22 3.11734 -0.00024 -0.00008 -0.00040 -0.00048 3.11686 D23 -1.07574 -0.00022 -0.00008 0.00016 0.00007 -1.07567 D24 1.01776 -0.00032 -0.00007 -0.00212 -0.00219 1.01557 D25 1.07866 -0.00012 -0.00009 0.00080 0.00071 1.07937 D26 -3.11442 -0.00009 -0.00009 0.00136 0.00127 -3.11316 D27 -1.02092 -0.00020 -0.00007 -0.00092 -0.00100 -1.02191 D28 -3.11574 0.00064 0.00008 -0.00355 -0.00347 -3.11922 D29 -1.03233 0.00060 0.00008 -0.00430 -0.00422 -1.03656 D30 1.08332 0.00062 0.00008 -0.00396 -0.00388 1.07944 D31 -0.95123 -0.00029 -0.00012 -0.00405 -0.00417 -0.95540 D32 1.13218 -0.00032 -0.00012 -0.00480 -0.00492 1.12726 D33 -3.03536 -0.00030 -0.00011 -0.00446 -0.00458 -3.03993 D34 1.03615 -0.00032 -0.00013 -0.00496 -0.00509 1.03106 D35 3.11956 -0.00036 -0.00013 -0.00571 -0.00584 3.11373 D36 -1.04797 -0.00034 -0.00012 -0.00537 -0.00549 -1.05346 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.007904 0.001800 NO RMS Displacement 0.002523 0.001200 NO Predicted change in Energy=-1.902293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157317 -1.564981 0.823606 2 6 0 0.135753 -0.065795 0.681693 3 6 0 1.620230 0.327354 0.953805 4 6 0 2.468847 -0.662623 1.758344 5 1 0 3.476489 -0.263974 1.899731 6 1 0 2.053821 -0.852421 2.751921 7 1 0 2.565253 -1.623823 1.250576 8 1 0 -1.196221 -1.773116 0.555118 9 1 0 0.476337 -2.172843 0.172741 10 1 0 -0.008163 -1.908373 1.849966 11 1 0 1.639932 1.301704 1.450647 12 1 0 2.120316 0.480263 -0.008492 13 6 0 -0.810963 0.729886 1.593267 14 1 0 -1.857687 0.482470 1.395959 15 1 0 -0.613124 0.511279 2.647741 16 1 0 -0.689012 1.806562 1.449436 17 1 0 -0.093059 0.218811 -0.350503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534141 0.000000 3 C 2.599530 1.559578 0.000000 4 C 2.929971 2.637937 1.532152 0.000000 5 H 4.006896 3.561378 2.165674 1.092819 0.000000 6 H 3.019152 2.929781 2.193876 1.093373 1.759683 7 H 2.756475 2.941692 2.188204 1.091343 1.760950 8 H 1.093036 2.169129 3.536004 4.014184 5.091141 9 H 1.092995 2.194238 2.858241 2.960575 3.953125 10 H 1.092511 2.186474 2.907447 2.774143 3.853483 11 H 3.441100 2.173453 1.093891 2.154149 2.454784 12 H 3.172226 2.170950 1.095209 2.132926 2.456504 13 C 2.507198 1.536341 2.545907 3.566999 4.411794 14 H 2.722297 2.187367 3.509340 4.490152 5.409658 15 H 2.801086 2.181554 2.809113 3.415790 4.229122 16 H 3.470110 2.185266 2.786809 4.020494 4.673466 17 H 2.136486 1.094889 2.156006 3.433297 4.247153 6 7 8 9 10 6 H 0.000000 7 H 1.763707 0.000000 8 H 4.029442 3.828138 0.000000 9 H 3.299113 2.413861 1.761659 0.000000 10 H 2.486029 2.657576 1.762501 1.765721 0.000000 11 H 2.550466 3.074892 4.277880 3.880654 3.630464 12 H 3.065999 2.492068 4.049048 3.126417 3.699983 13 C 3.471767 4.129918 2.737004 3.478630 2.769619 14 H 4.349766 4.901021 2.496441 3.740938 3.056630 15 H 2.997187 4.075882 3.152385 3.810126 2.618613 16 H 4.036061 4.732582 3.724400 4.338623 3.797989 17 H 3.921947 3.609069 2.450487 2.513564 3.061729 11 12 13 14 15 11 H 0.000000 12 H 1.742016 0.000000 13 C 2.520754 3.349677 0.000000 14 H 3.592698 4.218649 1.093516 0.000000 15 H 2.670968 3.811592 1.094918 1.765425 0.000000 16 H 2.383036 3.431755 1.093065 1.766885 1.766197 17 H 2.723978 2.254852 2.134203 2.496709 3.057036 16 17 16 H 0.000000 17 H 2.473032 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4971959 3.5860340 2.8086890 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9144385771 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000152 -0.000622 -0.000202 Rot= 1.000000 0.000023 0.000067 -0.000031 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.826869657 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708615 -0.000427147 -0.003237010 2 6 -0.001427740 0.001338781 0.005875502 3 6 0.001685767 -0.002443571 -0.005565665 4 6 -0.000959168 0.001535782 0.002917133 5 1 -0.000000142 -0.000003934 0.000009455 6 1 -0.000012352 -0.000000821 0.000001041 7 1 -0.000006902 0.000008676 -0.000008176 8 1 0.000007937 0.000002943 0.000003427 9 1 0.000014749 -0.000007603 -0.000005531 10 1 0.000011955 -0.000008683 0.000010897 11 1 0.000005611 0.000006266 0.000002613 12 1 -0.000017851 -0.000003867 0.000001962 13 6 -0.000045123 0.000009662 -0.000031888 14 1 0.000017954 -0.000002905 0.000004414 15 1 0.000005783 0.000004897 0.000013450 16 1 0.000010150 -0.000007357 0.000012569 17 1 0.000000758 -0.000001118 -0.000004193 ------------------------------------------------------------------- Cartesian Forces: Max 0.005875502 RMS 0.001407950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002942956 RMS 0.000564448 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 86 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-06 DEPred=-1.90D-06 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.0735D+00 5.3519D-02 Trust test= 8.78D-01 RLast= 1.78D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00250 0.00295 0.00355 0.01286 0.03645 Eigenvalues --- 0.03949 0.04213 0.04422 0.04594 0.04694 Eigenvalues --- 0.04799 0.04943 0.05057 0.05398 0.07761 Eigenvalues --- 0.10612 0.12040 0.12241 0.12376 0.12776 Eigenvalues --- 0.13172 0.14743 0.15160 0.15714 0.16410 Eigenvalues --- 0.17795 0.18370 0.23647 0.27852 0.28091 Eigenvalues --- 0.29193 0.31329 0.32732 0.33269 0.33647 Eigenvalues --- 0.33879 0.33921 0.34052 0.34240 0.34362 Eigenvalues --- 0.34614 0.34757 0.34989 0.356681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.70872266D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85371 0.14629 Iteration 1 RMS(Cart)= 0.00058527 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89911 -0.00001 0.00003 -0.00003 -0.00000 2.89910 R2 2.06554 -0.00001 0.00000 -0.00003 -0.00003 2.06551 R3 2.06546 0.00002 -0.00002 0.00006 0.00005 2.06551 R4 2.06455 0.00001 0.00002 0.00000 0.00002 2.06457 R5 2.94718 -0.00003 -0.00006 0.00006 0.00000 2.94718 R6 2.90326 0.00001 0.00001 -0.00001 -0.00000 2.90326 R7 2.06904 0.00000 0.00001 -0.00000 0.00001 2.06905 R8 2.89535 -0.00001 0.00002 -0.00001 0.00001 2.89536 R9 2.06715 0.00001 -0.00003 0.00005 0.00002 2.06717 R10 2.06965 -0.00001 -0.00001 -0.00004 -0.00005 2.06960 R11 2.06513 0.00000 0.00001 -0.00001 -0.00000 2.06513 R12 2.06618 0.00001 0.00000 0.00001 0.00001 2.06618 R13 2.06234 -0.00001 -0.00001 -0.00001 -0.00002 2.06232 R14 2.06645 -0.00002 0.00006 -0.00011 -0.00005 2.06639 R15 2.06909 0.00001 -0.00006 0.00011 0.00004 2.06914 R16 2.06559 -0.00001 -0.00003 0.00001 -0.00002 2.06557 A1 1.92296 0.00000 0.00006 0.00000 0.00006 1.92302 A2 1.95804 -0.00001 0.00004 -0.00011 -0.00008 1.95797 A3 1.94763 0.00000 -0.00014 0.00017 0.00004 1.94766 A4 1.87429 0.00000 0.00006 -0.00003 0.00002 1.87432 A5 1.87619 0.00000 -0.00003 0.00007 0.00004 1.87624 A6 1.88124 -0.00000 0.00002 -0.00010 -0.00009 1.88115 A7 1.99548 -0.00042 -0.00026 -0.00000 -0.00026 1.99522 A8 1.91081 0.00130 0.00002 0.00002 0.00004 1.91085 A9 1.87685 -0.00093 0.00010 -0.00010 0.00000 1.87686 A10 1.93099 -0.00001 0.00012 0.00002 0.00015 1.93114 A11 1.87327 0.00001 0.00015 -0.00008 0.00006 1.87333 A12 1.87126 0.00000 -0.00012 0.00015 0.00003 1.87129 A13 2.04422 -0.00008 -0.00019 -0.00015 -0.00034 2.04389 A14 1.89751 0.00007 0.00010 -0.00002 0.00009 1.89760 A15 1.89285 -0.00001 -0.00003 0.00001 -0.00002 1.89283 A16 1.90397 -0.00113 0.00012 -0.00007 0.00006 1.90403 A17 1.87411 0.00120 -0.00008 0.00028 0.00019 1.87430 A18 1.84055 -0.00002 0.00010 -0.00004 0.00006 1.84061 A19 1.92084 0.00002 0.00011 0.00006 0.00016 1.92100 A20 1.95962 -0.00001 0.00003 -0.00015 -0.00012 1.95950 A21 1.95379 -0.00002 -0.00006 -0.00006 -0.00012 1.95367 A22 1.87104 0.00000 0.00002 -0.00001 0.00001 1.87104 A23 1.87552 0.00000 -0.00007 0.00012 0.00005 1.87557 A24 1.87910 0.00001 -0.00002 0.00006 0.00004 1.87914 A25 1.94508 -0.00000 -0.00010 0.00009 -0.00001 1.94507 A26 1.93551 0.00000 0.00012 -0.00013 -0.00001 1.93549 A27 1.94262 0.00000 0.00002 0.00000 0.00002 1.94264 A28 1.87712 0.00000 -0.00007 0.00008 0.00001 1.87712 A29 1.88170 0.00001 -0.00015 0.00028 0.00012 1.88182 A30 1.87887 -0.00001 0.00019 -0.00031 -0.00012 1.87876 D1 -3.07661 0.00053 0.00030 -0.00057 -0.00027 -3.07687 D2 1.02893 -0.00018 0.00032 -0.00061 -0.00029 1.02864 D3 -0.99860 -0.00035 0.00040 -0.00074 -0.00035 -0.99894 D4 -0.98943 0.00053 0.00044 -0.00068 -0.00024 -0.98968 D5 3.11611 -0.00018 0.00045 -0.00072 -0.00027 3.11584 D6 1.08858 -0.00035 0.00053 -0.00085 -0.00032 1.08825 D7 1.12377 0.00053 0.00039 -0.00077 -0.00038 1.12339 D8 -1.05388 -0.00019 0.00040 -0.00081 -0.00041 -1.05428 D9 -3.08140 -0.00036 0.00048 -0.00094 -0.00046 -3.08187 D10 -0.34907 -0.00294 -0.00000 0.00000 -0.00000 -0.34907 D11 -2.51616 -0.00141 -0.00011 0.00021 0.00010 -2.51605 D12 1.77411 -0.00142 -0.00027 0.00027 -0.00000 1.77411 D13 1.81784 -0.00153 -0.00008 0.00004 -0.00004 1.81781 D14 -0.34925 -0.00000 -0.00019 0.00026 0.00007 -0.34918 D15 -2.34216 -0.00001 -0.00034 0.00031 -0.00004 -2.34220 D16 -2.42910 -0.00153 -0.00006 0.00018 0.00011 -2.42899 D17 1.68700 0.00000 -0.00018 0.00039 0.00022 1.68721 D18 -0.30592 -0.00000 -0.00033 0.00045 0.00011 -0.30581 D19 -0.95170 0.00028 -0.00016 0.00003 -0.00013 -0.95183 D20 1.13895 0.00028 -0.00024 0.00010 -0.00014 1.13881 D21 -3.05299 0.00027 0.00009 -0.00038 -0.00029 -3.05328 D22 3.11686 -0.00013 0.00007 0.00001 0.00008 3.11693 D23 -1.07567 -0.00013 -0.00001 0.00007 0.00006 -1.07561 D24 1.01557 -0.00014 0.00032 -0.00040 -0.00008 1.01549 D25 1.07937 -0.00014 -0.00010 0.00001 -0.00009 1.07928 D26 -3.11316 -0.00014 -0.00019 0.00008 -0.00011 -3.11326 D27 -1.02191 -0.00015 0.00015 -0.00040 -0.00025 -1.02217 D28 -3.11922 0.00061 0.00051 0.00081 0.00132 -3.11790 D29 -1.03656 0.00061 0.00062 0.00074 0.00136 -1.03520 D30 1.07944 0.00060 0.00057 0.00066 0.00123 1.08067 D31 -0.95540 -0.00032 0.00061 0.00062 0.00123 -0.95417 D32 1.12726 -0.00031 0.00072 0.00055 0.00127 1.12853 D33 -3.03993 -0.00032 0.00067 0.00047 0.00114 -3.03879 D34 1.03106 -0.00028 0.00074 0.00068 0.00143 1.03249 D35 3.11373 -0.00028 0.00085 0.00061 0.00146 3.11519 D36 -1.05346 -0.00029 0.00080 0.00053 0.00134 -1.05213 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002390 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-7.965600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156996 -1.564878 0.823882 2 6 0 0.135751 -0.065656 0.681688 3 6 0 1.620279 0.327442 0.953601 4 6 0 2.468529 -0.662815 1.758192 5 1 0 3.475945 -0.264057 1.900861 6 1 0 2.052556 -0.853421 2.751223 7 1 0 2.565582 -1.623592 1.249768 8 1 0 -1.195948 -1.773288 0.555852 9 1 0 0.476570 -2.172645 0.172801 10 1 0 -0.007264 -1.908197 1.850196 11 1 0 1.640179 1.301800 1.450443 12 1 0 2.120239 0.480215 -0.008755 13 6 0 -0.810996 0.730030 1.593225 14 1 0 -1.857675 0.482486 1.395993 15 1 0 -0.613074 0.511533 2.647730 16 1 0 -0.689058 1.806698 1.449403 17 1 0 -0.093188 0.218726 -0.350547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534140 0.000000 3 C 2.599309 1.559579 0.000000 4 C 2.929169 2.637672 1.532157 0.000000 5 H 4.006280 3.561270 2.165795 1.092818 0.000000 6 H 3.017107 2.928770 2.193798 1.093377 1.759688 7 H 2.756312 2.941761 2.188115 1.091333 1.760971 8 H 1.093022 2.169162 3.535875 4.013373 5.090522 9 H 1.093020 2.194203 2.857999 2.959890 3.952866 10 H 1.092524 2.186509 2.907037 2.772903 3.852079 11 H 3.440967 2.173527 1.093902 2.154202 2.454551 12 H 3.171985 2.170917 1.095184 2.133056 2.457339 13 C 2.507231 1.536341 2.546035 3.566863 4.411430 14 H 2.722374 2.187335 3.509404 4.489871 5.409225 15 H 2.801055 2.181560 2.809240 3.415647 4.228408 16 H 3.470142 2.185269 2.786944 4.020472 4.673231 17 H 2.136492 1.094895 2.156059 3.433116 4.247426 6 7 8 9 10 6 H 0.000000 7 H 1.763725 0.000000 8 H 4.027231 3.827928 0.000000 9 H 3.297324 2.413563 1.761684 0.000000 10 H 2.483397 2.657263 1.762526 1.765696 0.000000 11 H 2.550894 3.074827 4.277859 3.880479 3.630144 12 H 3.066048 2.491630 4.048970 3.126065 3.699525 13 C 3.471053 4.130227 2.736957 3.478642 2.769884 14 H 4.348702 4.901239 2.496445 3.740938 3.057071 15 H 2.996564 4.076384 3.152158 3.810171 2.618808 16 H 4.035768 4.732803 3.724469 4.338614 3.798147 17 H 3.921058 3.608906 2.450665 2.513399 3.061773 11 12 13 14 15 11 H 0.000000 12 H 1.742045 0.000000 13 C 2.521024 3.349759 0.000000 14 H 3.592940 4.218664 1.093488 0.000000 15 H 2.671173 3.811679 1.094941 1.765423 0.000000 16 H 2.383331 3.431899 1.093054 1.766934 1.766130 17 H 2.724183 2.254874 2.134228 2.496675 3.057070 16 17 16 H 0.000000 17 H 2.473162 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4973859 3.5865572 2.8091080 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9200961389 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.78D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000030 0.000017 -0.000021 Rot= 1.000000 0.000015 -0.000009 0.000008 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -197.826869737 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710166 -0.000444524 -0.003244091 2 6 -0.001424259 0.001326298 0.005865490 3 6 0.001661042 -0.002439663 -0.005534874 4 6 -0.000949188 0.001554480 0.002915354 5 1 0.000000140 -0.000001412 0.000000159 6 1 0.000000552 0.000000820 -0.000000017 7 1 -0.000002272 0.000000708 -0.000000215 8 1 0.000000336 0.000001308 0.000000708 9 1 0.000000745 -0.000001301 0.000000024 10 1 -0.000001166 -0.000000709 -0.000000197 11 1 0.000000913 0.000000477 -0.000000387 12 1 0.000000859 -0.000001480 -0.000001361 13 6 -0.000005561 0.000003597 -0.000004706 14 1 0.000002964 0.000000211 0.000000225 15 1 0.000001453 0.000001074 0.000002015 16 1 0.000003052 -0.000000482 0.000001700 17 1 0.000000226 0.000000596 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.005865490 RMS 0.001404337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002940240 RMS 0.000563685 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 86 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.01D-08 DEPred=-7.97D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.15D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00250 0.00309 0.00357 0.01305 0.03644 Eigenvalues --- 0.03951 0.04188 0.04421 0.04570 0.04685 Eigenvalues --- 0.04777 0.04931 0.05065 0.05395 0.07742 Eigenvalues --- 0.10590 0.12041 0.12224 0.12375 0.12741 Eigenvalues --- 0.13168 0.14750 0.15065 0.15717 0.16275 Eigenvalues --- 0.17735 0.18348 0.23513 0.27849 0.28079 Eigenvalues --- 0.29071 0.30891 0.32741 0.33237 0.33596 Eigenvalues --- 0.33815 0.33915 0.34026 0.34232 0.34353 Eigenvalues --- 0.34610 0.34694 0.34951 0.356711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.65148386D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92039 0.07443 0.00517 Iteration 1 RMS(Cart)= 0.00005238 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89910 -0.00000 0.00000 -0.00000 0.00000 2.89910 R2 2.06551 -0.00000 0.00000 -0.00001 -0.00000 2.06551 R3 2.06551 0.00000 -0.00000 0.00001 0.00001 2.06551 R4 2.06457 -0.00000 -0.00000 0.00000 -0.00000 2.06457 R5 2.94718 -0.00000 -0.00000 -0.00000 -0.00000 2.94717 R6 2.90326 0.00000 0.00000 0.00001 0.00001 2.90327 R7 2.06905 -0.00000 -0.00000 -0.00000 -0.00000 2.06905 R8 2.89536 -0.00000 0.00000 -0.00001 -0.00001 2.89535 R9 2.06717 0.00000 -0.00000 0.00001 0.00000 2.06718 R10 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 R11 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R12 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 R13 2.06232 -0.00000 0.00000 -0.00001 -0.00001 2.06231 R14 2.06639 -0.00000 0.00001 -0.00001 -0.00001 2.06638 R15 2.06914 0.00000 -0.00001 0.00001 0.00001 2.06915 R16 2.06557 -0.00000 0.00000 -0.00001 -0.00000 2.06557 A1 1.92302 -0.00000 -0.00000 0.00000 0.00000 1.92302 A2 1.95797 -0.00000 0.00001 -0.00001 -0.00000 1.95796 A3 1.94766 0.00000 -0.00001 0.00002 0.00001 1.94767 A4 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A5 1.87624 -0.00000 -0.00000 0.00000 -0.00000 1.87623 A6 1.88115 -0.00000 0.00001 -0.00002 -0.00001 1.88114 A7 1.99522 -0.00037 0.00001 -0.00002 -0.00001 1.99521 A8 1.91085 0.00128 -0.00000 -0.00001 -0.00002 1.91083 A9 1.87686 -0.00094 0.00000 0.00001 0.00001 1.87687 A10 1.93114 -0.00004 -0.00001 0.00002 0.00001 1.93115 A11 1.87333 0.00000 0.00000 0.00000 0.00000 1.87333 A12 1.87129 0.00001 -0.00001 0.00001 0.00000 1.87129 A13 2.04389 0.00001 0.00002 -0.00003 -0.00001 2.04388 A14 1.89760 0.00004 -0.00000 0.00001 0.00001 1.89760 A15 1.89283 -0.00003 0.00000 -0.00001 -0.00001 1.89282 A16 1.90403 -0.00116 -0.00000 0.00001 0.00001 1.90404 A17 1.87430 0.00117 -0.00002 0.00002 -0.00000 1.87430 A18 1.84061 -0.00001 -0.00000 0.00000 0.00000 1.84061 A19 1.92100 0.00000 -0.00001 0.00001 0.00000 1.92100 A20 1.95950 0.00000 0.00001 -0.00001 0.00000 1.95950 A21 1.95367 -0.00000 0.00001 -0.00002 -0.00002 1.95365 A22 1.87104 -0.00000 0.00000 -0.00001 -0.00001 1.87104 A23 1.87557 0.00000 -0.00001 0.00001 0.00001 1.87558 A24 1.87914 0.00000 -0.00000 0.00002 0.00001 1.87915 A25 1.94507 -0.00000 -0.00000 -0.00001 -0.00001 1.94506 A26 1.93549 -0.00000 0.00001 -0.00002 -0.00001 1.93548 A27 1.94264 0.00000 -0.00000 0.00001 0.00001 1.94265 A28 1.87712 0.00000 -0.00000 0.00000 -0.00000 1.87712 A29 1.88182 0.00000 -0.00002 0.00004 0.00003 1.88185 A30 1.87876 -0.00000 0.00002 -0.00003 -0.00001 1.87874 D1 -3.07687 0.00052 0.00003 0.00002 0.00005 -3.07683 D2 1.02864 -0.00018 0.00003 0.00002 0.00005 1.02869 D3 -0.99894 -0.00035 0.00004 0.00001 0.00005 -0.99889 D4 -0.98968 0.00052 0.00003 0.00001 0.00005 -0.98963 D5 3.11584 -0.00018 0.00004 0.00001 0.00005 3.11589 D6 1.08825 -0.00035 0.00004 0.00001 0.00005 1.08830 D7 1.12339 0.00052 0.00004 -0.00000 0.00004 1.12343 D8 -1.05428 -0.00018 0.00005 -0.00000 0.00005 -1.05424 D9 -3.08187 -0.00035 0.00005 -0.00001 0.00005 -3.08182 D10 -0.34907 -0.00294 0.00000 0.00000 -0.00000 -0.34907 D11 -2.51605 -0.00142 -0.00001 -0.00001 -0.00002 -2.51607 D12 1.77411 -0.00141 -0.00001 -0.00001 -0.00002 1.77409 D13 1.81781 -0.00153 0.00000 -0.00002 -0.00002 1.81778 D14 -0.34918 -0.00001 -0.00001 -0.00003 -0.00004 -0.34922 D15 -2.34220 -0.00000 -0.00001 -0.00003 -0.00004 -2.34224 D16 -2.42899 -0.00153 -0.00001 -0.00000 -0.00001 -2.42900 D17 1.68721 -0.00001 -0.00002 -0.00000 -0.00003 1.68719 D18 -0.30581 -0.00001 -0.00002 -0.00001 -0.00003 -0.30583 D19 -0.95183 0.00030 0.00000 -0.00005 -0.00005 -0.95188 D20 1.13881 0.00030 0.00000 -0.00007 -0.00006 1.13875 D21 -3.05328 0.00029 0.00003 -0.00011 -0.00009 -3.05337 D22 3.11693 -0.00015 -0.00000 -0.00003 -0.00003 3.11690 D23 -1.07561 -0.00015 -0.00001 -0.00004 -0.00005 -1.07566 D24 1.01549 -0.00015 0.00002 -0.00009 -0.00007 1.01542 D25 1.07928 -0.00014 0.00000 -0.00005 -0.00005 1.07923 D26 -3.11326 -0.00014 0.00000 -0.00006 -0.00006 -3.11332 D27 -1.02217 -0.00015 0.00003 -0.00011 -0.00008 -1.02225 D28 -3.11790 0.00061 -0.00009 -0.00001 -0.00010 -3.11800 D29 -1.03520 0.00061 -0.00009 -0.00002 -0.00011 -1.03530 D30 1.08067 0.00061 -0.00008 -0.00002 -0.00010 1.08057 D31 -0.95417 -0.00031 -0.00008 -0.00001 -0.00009 -0.95426 D32 1.12853 -0.00031 -0.00008 -0.00002 -0.00009 1.12843 D33 -3.03879 -0.00031 -0.00007 -0.00002 -0.00009 -3.03888 D34 1.03249 -0.00029 -0.00009 0.00001 -0.00008 1.03241 D35 3.11519 -0.00029 -0.00009 0.00000 -0.00008 3.11511 D36 -1.05213 -0.00029 -0.00008 0.00000 -0.00008 -1.05221 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-4.583688D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.093 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5596 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5363 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.181 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1832 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5929 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3903 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5004 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7821 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3177 -DE/DX = -0.0004 ! ! A8 A(1,2,13) 109.4837 -DE/DX = 0.0013 ! ! A9 A(1,2,17) 107.536 -DE/DX = -0.0009 ! ! A10 A(3,2,13) 110.6461 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.3339 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.2169 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.1061 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7242 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.4511 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.0929 -DE/DX = -0.0012 ! ! A17 A(4,3,12) 107.3896 -DE/DX = 0.0012 ! ! A18 A(11,3,12) 105.4592 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0652 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2708 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9369 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2029 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4623 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6666 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4442 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8955 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.305 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5511 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8205 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6448 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.2919 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) 58.9368 -DE/DX = -0.0002 ! ! D3 D(8,1,2,17) -57.2352 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -56.7044 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) 178.5243 -DE/DX = -0.0002 ! ! D6 D(9,1,2,17) 62.3523 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 64.3654 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -60.4059 -DE/DX = -0.0002 ! ! D9 D(10,1,2,17) -176.5779 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -20.0001 -DE/DX = -0.0029 ! ! D11 D(1,2,3,11) -144.1592 -DE/DX = -0.0014 ! ! D12 D(1,2,3,12) 101.6492 -DE/DX = -0.0014 ! ! D13 D(13,2,3,4) 104.1526 -DE/DX = -0.0015 ! ! D14 D(13,2,3,11) -20.0064 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -134.1981 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -139.1707 -DE/DX = -0.0015 ! ! D17 D(17,2,3,11) 96.6702 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -17.5214 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.536 -DE/DX = 0.0003 ! ! D20 D(1,2,13,15) 65.249 -DE/DX = 0.0003 ! ! D21 D(1,2,13,16) -174.9401 -DE/DX = 0.0003 ! ! D22 D(3,2,13,14) 178.5872 -DE/DX = -0.0002 ! ! D23 D(3,2,13,15) -61.6278 -DE/DX = -0.0002 ! ! D24 D(3,2,13,16) 58.1831 -DE/DX = -0.0002 ! ! D25 D(17,2,13,14) 61.8382 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -178.3767 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -58.5659 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -178.6423 -DE/DX = 0.0006 ! ! D29 D(2,3,4,6) -59.3125 -DE/DX = 0.0006 ! ! D30 D(2,3,4,7) 61.9177 -DE/DX = 0.0006 ! ! D31 D(11,3,4,5) -54.67 -DE/DX = -0.0003 ! ! D32 D(11,3,4,6) 64.6598 -DE/DX = -0.0003 ! ! D33 D(11,3,4,7) -174.11 -DE/DX = -0.0003 ! ! D34 D(12,3,4,5) 59.1574 -DE/DX = -0.0003 ! ! D35 D(12,3,4,6) 178.4872 -DE/DX = -0.0003 ! ! D36 D(12,3,4,7) -60.2826 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00930571 RMS(Int)= 0.00630223 Iteration 2 RMS(Cart)= 0.00005151 RMS(Int)= 0.00630215 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00630215 Iteration 1 RMS(Cart)= 0.00620916 RMS(Int)= 0.00421077 Iteration 2 RMS(Cart)= 0.00414486 RMS(Int)= 0.00465420 Iteration 3 RMS(Cart)= 0.00276755 RMS(Int)= 0.00535442 Iteration 4 RMS(Cart)= 0.00184825 RMS(Int)= 0.00594207 Iteration 5 RMS(Cart)= 0.00123448 RMS(Int)= 0.00637310 Iteration 6 RMS(Cart)= 0.00082461 RMS(Int)= 0.00667477 Iteration 7 RMS(Cart)= 0.00055085 RMS(Int)= 0.00688159 Iteration 8 RMS(Cart)= 0.00036800 RMS(Int)= 0.00702191 Iteration 9 RMS(Cart)= 0.00024585 RMS(Int)= 0.00711655 Iteration 10 RMS(Cart)= 0.00016424 RMS(Int)= 0.00718016 Iteration 11 RMS(Cart)= 0.00010973 RMS(Int)= 0.00722282 Iteration 12 RMS(Cart)= 0.00007331 RMS(Int)= 0.00725140 Iteration 13 RMS(Cart)= 0.00004898 RMS(Int)= 0.00727052 Iteration 14 RMS(Cart)= 0.00003272 RMS(Int)= 0.00728331 Iteration 15 RMS(Cart)= 0.00002186 RMS(Int)= 0.00729187 Iteration 16 RMS(Cart)= 0.00001461 RMS(Int)= 0.00729758 Iteration 17 RMS(Cart)= 0.00000976 RMS(Int)= 0.00730140 Iteration 18 RMS(Cart)= 0.00000652 RMS(Int)= 0.00730396 Iteration 19 RMS(Cart)= 0.00000436 RMS(Int)= 0.00730566 Iteration 20 RMS(Cart)= 0.00000291 RMS(Int)= 0.00730680 Iteration 21 RMS(Cart)= 0.00000194 RMS(Int)= 0.00730757 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00730807 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00730841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163496 -1.555087 0.848088 2 6 0 0.144875 -0.062107 0.676014 3 6 0 1.623033 0.338691 0.970539 4 6 0 2.479817 -0.672478 1.739375 5 1 0 3.485960 -0.273451 1.890079 6 1 0 2.069441 -0.896633 2.727769 7 1 0 2.579107 -1.616142 1.200164 8 1 0 -1.201269 -1.759925 0.572829 9 1 0 0.471672 -2.183000 0.217959 10 1 0 -0.028588 -1.876812 1.883447 11 1 0 1.628778 1.310462 1.472808 12 1 0 2.135912 0.499727 0.016347 13 6 0 -0.820343 0.722257 1.577973 14 1 0 -1.862213 0.466078 1.366760 15 1 0 -0.633798 0.502139 2.634223 16 1 0 -0.706161 1.800420 1.439059 17 1 0 -0.071295 0.226240 -0.357879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534174 0.000000 3 C 2.606353 1.559594 0.000000 4 C 2.925832 2.637279 1.532205 0.000000 5 H 4.005854 3.561105 2.165819 1.092821 0.000000 6 H 2.992117 2.934294 2.193892 1.093424 1.759719 7 H 2.765783 2.935173 2.188191 1.091380 1.761019 8 H 1.093023 2.169179 3.541051 4.011704 5.090665 9 H 1.093058 2.194265 2.872444 2.937522 3.940596 10 H 1.092555 2.186581 2.910276 2.786265 3.863012 11 H 3.437134 2.172738 1.093913 2.174253 2.476292 12 H 3.193952 2.171416 1.095198 2.112146 2.435427 13 C 2.480015 1.536360 2.546799 3.586418 4.430925 14 H 2.690681 2.187353 3.510008 4.504262 5.424364 15 H 2.764713 2.181579 2.808531 3.446024 4.257664 16 H 3.450095 2.185293 2.789499 4.044239 4.698749 17 H 2.153133 1.094902 2.155942 3.422622 4.237578 6 7 8 9 10 6 H 0.000000 7 H 1.763812 0.000000 8 H 4.010808 3.834771 0.000000 9 H 3.241412 2.393186 1.761720 0.000000 10 H 2.464823 2.708302 1.762545 1.765747 0.000000 11 H 2.576893 3.089090 4.271581 3.888164 3.615827 12 H 3.050581 2.464700 4.068473 3.163443 3.717400 13 C 3.506235 4.143321 2.704930 3.458245 2.734109 14 H 4.378039 4.908026 2.454029 3.712731 3.019649 15 H 3.045129 4.106873 3.112603 3.777614 2.566973 16 H 4.079072 4.745836 3.697504 4.329666 3.765451 17 H 3.919798 3.584201 2.467369 2.535910 3.073792 11 12 13 14 15 11 H 0.000000 12 H 1.742341 0.000000 13 C 2.520960 3.350767 0.000000 14 H 3.593223 4.220160 1.093496 0.000000 15 H 2.668618 3.811112 1.094950 1.765437 0.000000 16 H 2.386030 3.434136 1.093055 1.766961 1.766122 17 H 2.723454 2.255350 2.134158 2.497857 3.056993 16 17 16 H 0.000000 17 H 2.471859 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5913070 3.5690041 2.8004968 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9892436449 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.61D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000084 -0.001175 0.000551 Rot= 1.000000 0.000673 -0.000370 0.000097 Ang= 0.09 deg. 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. SCF Done: E(RB3LYP) = -197.825968384 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002754128 -0.001690990 -0.006426854 2 6 -0.003828523 0.001459121 0.009480501 3 6 0.002816817 -0.004668185 -0.008977485 4 6 -0.001612792 0.002764399 0.005831271 5 1 0.000014493 -0.000003878 0.000021060 6 1 0.000357046 -0.000288872 0.000157894 7 1 -0.000294116 0.000352044 -0.000229594 8 1 0.000154183 0.000088188 -0.000051340 9 1 -0.000220919 -0.000561501 0.000094322 10 1 0.000131074 0.000403343 -0.000125506 11 1 0.001099847 -0.001184622 0.001447808 12 1 -0.001381775 0.001700918 -0.000858544 13 6 0.000386013 0.003011096 -0.000376667 14 1 0.000139018 0.000076880 -0.000083520 15 1 0.000127326 -0.000025090 -0.000126933 16 1 -0.000260503 0.000353473 0.000280548 17 1 -0.000381314 -0.001786323 -0.000056961 ------------------------------------------------------------------- Cartesian Forces: Max 0.009480501 RMS 0.002571979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005630911 RMS 0.001295554 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 87 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00309 0.00357 0.01304 0.03653 Eigenvalues --- 0.03933 0.04174 0.04425 0.04571 0.04685 Eigenvalues --- 0.04776 0.04933 0.05064 0.05400 0.07743 Eigenvalues --- 0.10595 0.12042 0.12227 0.12376 0.12752 Eigenvalues --- 0.13167 0.14745 0.15068 0.15717 0.16277 Eigenvalues --- 0.17733 0.18351 0.23490 0.27848 0.28076 Eigenvalues --- 0.29081 0.30886 0.32741 0.33237 0.33592 Eigenvalues --- 0.33815 0.33908 0.34027 0.34230 0.34353 Eigenvalues --- 0.34611 0.34694 0.34956 0.356751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.32540113D-04 EMin= 2.50306196D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02389869 RMS(Int)= 0.00037175 Iteration 2 RMS(Cart)= 0.00043080 RMS(Int)= 0.00008609 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008609 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89917 0.00042 0.00000 0.00020 0.00020 2.89937 R2 2.06551 -0.00015 0.00000 -0.00003 -0.00003 2.06549 R3 2.06558 0.00014 0.00000 -0.00049 -0.00049 2.06509 R4 2.06463 -0.00022 0.00000 0.00009 0.00009 2.06472 R5 2.94721 0.00012 0.00000 0.00387 0.00387 2.95108 R6 2.90330 0.00132 0.00000 -0.00028 -0.00028 2.90302 R7 2.06906 -0.00034 0.00000 -0.00019 -0.00019 2.06887 R8 2.89545 0.00018 0.00000 0.00001 0.00001 2.89546 R9 2.06720 -0.00038 0.00000 -0.00012 -0.00012 2.06708 R10 2.06963 0.00035 0.00000 -0.00040 -0.00040 2.06923 R11 2.06513 0.00002 0.00000 0.00004 0.00004 2.06517 R12 2.06627 0.00007 0.00000 -0.00046 -0.00046 2.06582 R13 2.06241 -0.00022 0.00000 0.00001 0.00001 2.06242 R14 2.06641 -0.00013 0.00000 -0.00008 -0.00008 2.06632 R15 2.06916 -0.00010 0.00000 0.00017 0.00017 2.06932 R16 2.06557 0.00028 0.00000 0.00002 0.00002 2.06559 A1 1.92300 -0.00017 0.00000 -0.00083 -0.00083 1.92217 A2 1.95797 0.00099 0.00000 0.00089 0.00089 1.95886 A3 1.94769 -0.00069 0.00000 0.00054 0.00054 1.94823 A4 1.87432 -0.00032 0.00000 -0.00035 -0.00035 1.87397 A5 1.87622 0.00030 0.00000 -0.00022 -0.00022 1.87600 A6 1.88114 -0.00012 0.00000 -0.00008 -0.00008 1.88106 A7 2.00359 -0.00163 0.00000 -0.00527 -0.00550 1.99810 A8 1.88042 0.00518 0.00000 0.03004 0.03010 1.91052 A9 1.89918 -0.00254 0.00000 -0.02439 -0.02443 1.87474 A10 1.93197 -0.00193 0.00000 -0.00168 -0.00177 1.93020 A11 1.87315 0.00134 0.00000 0.00120 0.00104 1.87419 A12 1.87117 -0.00048 0.00000 -0.00065 -0.00045 1.87071 A13 2.04333 0.00066 0.00000 0.00339 0.00319 2.04652 A14 1.89651 0.00111 0.00000 0.00182 0.00164 1.89814 A15 1.89347 -0.00145 0.00000 -0.00038 -0.00064 1.89282 A16 1.93149 -0.00345 0.00000 -0.03013 -0.03006 1.90143 A17 1.84663 0.00315 0.00000 0.02758 0.02758 1.87421 A18 1.84103 -0.00002 0.00000 -0.00148 -0.00124 1.83979 A19 1.92097 0.00001 0.00000 -0.00075 -0.00075 1.92022 A20 1.95952 0.00084 0.00000 0.00028 0.00028 1.95980 A21 1.95366 -0.00082 0.00000 0.00055 0.00055 1.95421 A22 1.87103 -0.00029 0.00000 0.00008 0.00008 1.87111 A23 1.87558 0.00026 0.00000 -0.00016 -0.00016 1.87542 A24 1.87915 -0.00000 0.00000 -0.00003 -0.00003 1.87913 A25 1.94506 -0.00015 0.00000 0.00038 0.00038 1.94544 A26 1.93549 -0.00030 0.00000 -0.00107 -0.00107 1.93441 A27 1.94265 0.00068 0.00000 0.00010 0.00010 1.94275 A28 1.87712 0.00017 0.00000 0.00063 0.00063 1.87775 A29 1.88185 -0.00023 0.00000 0.00028 0.00028 1.88214 A30 1.87873 -0.00018 0.00000 -0.00029 -0.00029 1.87844 D1 -3.08941 0.00041 0.00000 0.00610 0.00605 -3.08335 D2 1.03281 0.00006 0.00000 -0.01119 -0.01129 1.02152 D3 -0.99045 -0.00081 0.00000 -0.01375 -0.01360 -1.00405 D4 -1.00221 0.00054 0.00000 0.00568 0.00563 -0.99658 D5 3.12000 0.00020 0.00000 -0.01161 -0.01171 3.10829 D6 1.09674 -0.00068 0.00000 -0.01417 -0.01402 1.08272 D7 1.11087 0.00059 0.00000 0.00658 0.00653 1.11740 D8 -1.05010 0.00025 0.00000 -0.01070 -0.01080 -1.06091 D9 -3.07336 -0.00063 0.00000 -0.01326 -0.01311 -3.08648 D10 -0.27926 -0.00563 0.00000 0.00000 0.00000 -0.27925 D11 -2.48235 -0.00239 0.00000 0.03713 0.03717 -2.44518 D12 1.80756 -0.00218 0.00000 0.03812 0.03811 1.84567 D13 1.85406 -0.00148 0.00000 0.03462 0.03456 1.88862 D14 -0.34903 0.00177 0.00000 0.07175 0.07172 -0.27730 D15 -2.34231 0.00197 0.00000 0.07274 0.07266 -2.26964 D16 -2.39253 -0.00232 0.00000 0.03362 0.03366 -2.35887 D17 1.68757 0.00092 0.00000 0.07075 0.07082 1.75839 D18 -0.30571 0.00113 0.00000 0.07174 0.07177 -0.23395 D19 -0.95891 0.00032 0.00000 0.00468 0.00469 -0.95422 D20 1.13172 0.00023 0.00000 0.00500 0.00502 1.13674 D21 -3.06040 0.00025 0.00000 0.00399 0.00400 -3.05640 D22 3.12048 0.00004 0.00000 -0.00865 -0.00872 3.11175 D23 -1.07208 -0.00005 0.00000 -0.00833 -0.00839 -1.08047 D24 1.01899 -0.00003 0.00000 -0.00934 -0.00941 1.00958 D25 1.08266 -0.00025 0.00000 -0.00881 -0.00875 1.07391 D26 -3.10990 -0.00034 0.00000 -0.00848 -0.00842 -3.11832 D27 -1.01883 -0.00032 0.00000 -0.00949 -0.00944 -1.02827 D28 -3.13239 0.00052 0.00000 0.00705 0.00707 -3.12532 D29 -1.04971 0.00071 0.00000 0.00683 0.00685 -1.04287 D30 1.06619 0.00071 0.00000 0.00739 0.00741 1.07360 D31 -0.94668 -0.00048 0.00000 -0.01451 -0.01438 -0.96106 D32 1.13599 -0.00029 0.00000 -0.01473 -0.01460 1.12140 D33 -3.03129 -0.00028 0.00000 -0.01416 -0.01403 -3.04532 D34 1.03922 -0.00045 0.00000 -0.01576 -0.01591 1.02332 D35 3.12190 -0.00026 0.00000 -0.01598 -0.01613 3.10577 D36 -1.04539 -0.00025 0.00000 -0.01541 -0.01556 -1.06095 Item Value Threshold Converged? Maximum Force 0.002737 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.091591 0.001800 NO RMS Displacement 0.023877 0.001200 NO Predicted change in Energy=-3.264390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158893 -1.565526 0.852196 2 6 0 0.136942 -0.068964 0.688484 3 6 0 1.617996 0.333335 0.977209 4 6 0 2.485815 -0.679143 1.731822 5 1 0 3.488771 -0.272531 1.883633 6 1 0 2.080917 -0.918055 2.718750 7 1 0 2.592115 -1.615803 1.181830 8 1 0 -1.195450 -1.776411 0.576978 9 1 0 0.479654 -2.185093 0.217688 10 1 0 -0.020482 -1.892663 1.885444 11 1 0 1.625023 1.282257 1.521276 12 1 0 2.112932 0.541388 0.022877 13 6 0 -0.824933 0.742374 1.569659 14 1 0 -1.868316 0.493344 1.357596 15 1 0 -0.645547 0.539999 2.630777 16 1 0 -0.698248 1.816494 1.411525 17 1 0 -0.076866 0.195378 -0.352188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534280 0.000000 3 C 2.603580 1.561642 0.000000 4 C 2.924704 2.641605 1.532209 0.000000 5 H 4.005141 3.564349 2.165290 1.092841 0.000000 6 H 2.986635 2.936320 2.193910 1.093183 1.759596 7 H 2.771143 2.943463 2.188588 1.091385 1.760937 8 H 1.093009 2.168658 3.539306 4.011156 5.090279 9 H 1.092798 2.194789 2.866212 2.930046 3.935487 10 H 1.092601 2.187093 2.909393 2.788863 3.865190 11 H 3.426352 2.175713 1.093851 2.152297 2.454022 12 H 3.207498 2.172579 1.094987 2.132892 2.453122 13 C 2.506943 1.536210 2.546804 3.606669 4.442596 14 H 2.723326 2.187456 3.510651 4.524736 5.437064 15 H 2.798824 2.180740 2.810805 3.478485 4.279137 16 H 3.470131 2.185243 2.784488 4.058208 4.702982 17 H 2.134960 1.094801 2.158445 3.416902 4.234573 6 7 8 9 10 6 H 0.000000 7 H 1.763604 0.000000 8 H 4.007311 3.838918 0.000000 9 H 3.228737 2.390848 1.761274 0.000000 10 H 2.461735 2.719814 1.762427 1.765521 0.000000 11 H 2.546205 3.073961 4.266405 3.877335 3.594499 12 H 3.065735 2.495247 4.077329 3.184218 3.734329 13 C 3.538559 4.169847 2.732577 3.478482 2.773136 14 H 4.409221 4.937089 2.492770 3.739837 3.063682 15 H 3.093100 4.150829 3.144239 3.809882 2.619937 16 H 4.112221 4.760243 3.721914 4.338825 3.800239 17 H 3.914898 3.571701 2.450007 2.510202 3.061061 11 12 13 14 15 11 H 0.000000 12 H 1.741304 0.000000 13 C 2.509203 3.326256 0.000000 14 H 3.585052 4.199300 1.093451 0.000000 15 H 2.633900 3.796097 1.095038 1.765880 0.000000 16 H 2.386429 3.384815 1.093064 1.767115 1.766011 17 H 2.754559 2.248469 2.133613 2.494281 3.056181 16 17 16 H 0.000000 17 H 2.474837 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5665675 3.5663351 2.7786593 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.7745180964 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.61D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.002569 -0.004773 0.001608 Rot= 1.000000 0.000832 -0.000317 0.000419 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.826298129 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716708 -0.000473380 -0.002890311 2 6 -0.001332779 0.001208652 0.005438603 3 6 0.001509831 -0.002077492 -0.005181577 4 6 -0.000843863 0.001248579 0.002666624 5 1 0.000007997 -0.000014273 -0.000006082 6 1 -0.000013013 -0.000000471 -0.000009791 7 1 0.000016885 -0.000018479 0.000001793 8 1 -0.000019133 0.000004316 0.000006938 9 1 -0.000007356 0.000018686 0.000000799 10 1 -0.000002571 0.000002751 0.000011312 11 1 -0.000042029 -0.000039314 0.000077694 12 1 -0.000045246 0.000103271 0.000004594 13 6 0.000068829 0.000055678 -0.000006761 14 1 -0.000021820 0.000016659 -0.000020569 15 1 -0.000019365 0.000001738 -0.000040713 16 1 -0.000013354 0.000011814 -0.000012831 17 1 0.000040279 -0.000048734 -0.000039722 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438603 RMS 0.001289284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612119 RMS 0.000501429 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 87 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-04 DEPred=-3.26D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.0735D+00 5.3744D-01 Trust test= 1.01D+00 RLast= 1.79D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00310 0.00357 0.01273 0.03643 Eigenvalues --- 0.03952 0.04189 0.04421 0.04568 0.04684 Eigenvalues --- 0.04778 0.04932 0.05064 0.05398 0.07749 Eigenvalues --- 0.10616 0.12042 0.12226 0.12375 0.12745 Eigenvalues --- 0.13168 0.14752 0.15077 0.15717 0.16319 Eigenvalues --- 0.17744 0.18368 0.23479 0.27840 0.28067 Eigenvalues --- 0.29089 0.30900 0.32742 0.33236 0.33597 Eigenvalues --- 0.33815 0.33920 0.34026 0.34232 0.34353 Eigenvalues --- 0.34609 0.34695 0.34951 0.356721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16385807D-06 EMin= 2.50290414D-03 Quartic linear search produced a step of 0.05087. Iteration 1 RMS(Cart)= 0.00198964 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89937 -0.00000 0.00001 -0.00002 -0.00001 2.89936 R2 2.06549 0.00001 -0.00000 0.00006 0.00006 2.06554 R3 2.06509 -0.00001 -0.00003 -0.00006 -0.00009 2.06500 R4 2.06472 0.00001 0.00000 0.00007 0.00007 2.06479 R5 2.95108 -0.00010 0.00020 -0.00039 -0.00019 2.95088 R6 2.90302 -0.00001 -0.00001 -0.00038 -0.00039 2.90262 R7 2.06887 0.00002 -0.00001 0.00018 0.00017 2.06904 R8 2.89546 0.00003 0.00000 0.00003 0.00003 2.89549 R9 2.06708 0.00000 -0.00001 0.00011 0.00011 2.06719 R10 2.06923 -0.00000 -0.00002 -0.00014 -0.00016 2.06907 R11 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R12 2.06582 -0.00000 -0.00002 -0.00002 -0.00004 2.06578 R13 2.06242 0.00002 0.00000 0.00010 0.00010 2.06252 R14 2.06632 0.00002 -0.00000 0.00008 0.00008 2.06640 R15 2.06932 -0.00004 0.00001 -0.00012 -0.00011 2.06921 R16 2.06559 0.00001 0.00000 0.00002 0.00002 2.06561 A1 1.92217 -0.00000 -0.00004 0.00004 0.00000 1.92217 A2 1.95886 -0.00001 0.00005 -0.00048 -0.00043 1.95843 A3 1.94823 -0.00000 0.00003 0.00024 0.00027 1.94850 A4 1.87397 0.00001 -0.00002 0.00020 0.00018 1.87415 A5 1.87600 -0.00000 -0.00001 -0.00010 -0.00011 1.87589 A6 1.88106 0.00001 -0.00000 0.00010 0.00010 1.88116 A7 1.99810 -0.00034 -0.00028 0.00043 0.00014 1.99824 A8 1.91052 0.00119 0.00153 -0.00003 0.00151 1.91202 A9 1.87474 -0.00085 -0.00124 -0.00017 -0.00141 1.87333 A10 1.93020 -0.00004 -0.00009 0.00088 0.00079 1.93099 A11 1.87419 -0.00001 0.00005 -0.00098 -0.00094 1.87325 A12 1.87071 -0.00001 -0.00002 -0.00024 -0.00025 1.87046 A13 2.04652 0.00004 0.00016 -0.00008 0.00007 2.04659 A14 1.89814 -0.00000 0.00008 -0.00115 -0.00108 1.89707 A15 1.89282 -0.00004 -0.00003 0.00076 0.00072 1.89354 A16 1.90143 -0.00103 -0.00153 0.00004 -0.00149 1.89994 A17 1.87421 0.00106 0.00140 0.00041 0.00182 1.87603 A18 1.83979 -0.00000 -0.00006 0.00005 0.00000 1.83979 A19 1.92022 0.00001 -0.00004 0.00022 0.00018 1.92040 A20 1.95980 -0.00002 0.00001 -0.00057 -0.00055 1.95925 A21 1.95421 0.00002 0.00003 0.00041 0.00043 1.95465 A22 1.87111 0.00001 0.00000 0.00015 0.00015 1.87127 A23 1.87542 -0.00002 -0.00001 -0.00015 -0.00016 1.87527 A24 1.87913 -0.00000 -0.00000 -0.00006 -0.00006 1.87907 A25 1.94544 -0.00000 0.00002 -0.00020 -0.00018 1.94525 A26 1.93441 0.00001 -0.00005 0.00044 0.00039 1.93480 A27 1.94275 0.00000 0.00001 -0.00015 -0.00014 1.94261 A28 1.87775 -0.00000 0.00003 -0.00001 0.00002 1.87777 A29 1.88214 -0.00001 0.00001 -0.00027 -0.00025 1.88189 A30 1.87844 0.00000 -0.00001 0.00018 0.00017 1.87861 D1 -3.08335 0.00048 0.00031 -0.00017 0.00014 -3.08322 D2 1.02152 -0.00017 -0.00057 -0.00164 -0.00222 1.01930 D3 -1.00405 -0.00032 -0.00069 -0.00125 -0.00194 -1.00598 D4 -0.99658 0.00048 0.00029 -0.00020 0.00008 -0.99650 D5 3.10829 -0.00017 -0.00060 -0.00168 -0.00228 3.10602 D6 1.08272 -0.00032 -0.00071 -0.00129 -0.00199 1.08073 D7 1.11740 0.00048 0.00033 -0.00023 0.00010 1.11750 D8 -1.06091 -0.00017 -0.00055 -0.00170 -0.00226 -1.06316 D9 -3.08648 -0.00032 -0.00067 -0.00131 -0.00197 -3.08845 D10 -0.27925 -0.00261 0.00000 0.00000 0.00000 -0.27925 D11 -2.44518 -0.00124 0.00189 0.00098 0.00288 -2.44230 D12 1.84567 -0.00121 0.00194 0.00112 0.00306 1.84873 D13 1.88862 -0.00130 0.00176 0.00101 0.00276 1.89138 D14 -0.27730 0.00007 0.00365 0.00199 0.00564 -0.27167 D15 -2.26964 0.00010 0.00370 0.00213 0.00582 -2.26382 D16 -2.35887 -0.00134 0.00171 0.00063 0.00234 -2.35653 D17 1.75839 0.00003 0.00360 0.00161 0.00522 1.76361 D18 -0.23395 0.00006 0.00365 0.00175 0.00540 -0.22855 D19 -0.95422 0.00025 0.00024 -0.00169 -0.00145 -0.95567 D20 1.13674 0.00026 0.00026 -0.00154 -0.00128 1.13546 D21 -3.05640 0.00027 0.00020 -0.00111 -0.00091 -3.05731 D22 3.11175 -0.00016 -0.00044 -0.00287 -0.00332 3.10843 D23 -1.08047 -0.00016 -0.00043 -0.00272 -0.00315 -1.08362 D24 1.00958 -0.00014 -0.00048 -0.00229 -0.00278 1.00680 D25 1.07391 -0.00013 -0.00045 -0.00203 -0.00248 1.07143 D26 -3.11832 -0.00012 -0.00043 -0.00188 -0.00231 -3.12062 D27 -1.02827 -0.00011 -0.00048 -0.00145 -0.00193 -1.03020 D28 -3.12532 0.00056 0.00036 0.00084 0.00120 -3.12412 D29 -1.04287 0.00056 0.00035 0.00080 0.00115 -1.04171 D30 1.07360 0.00056 0.00038 0.00061 0.00099 1.07459 D31 -0.96106 -0.00030 -0.00073 -0.00075 -0.00147 -0.96253 D32 1.12140 -0.00029 -0.00074 -0.00078 -0.00152 1.11988 D33 -3.04532 -0.00029 -0.00071 -0.00097 -0.00168 -3.04700 D34 1.02332 -0.00026 -0.00081 -0.00046 -0.00127 1.02204 D35 3.10577 -0.00026 -0.00082 -0.00049 -0.00132 3.10445 D36 -1.06095 -0.00026 -0.00079 -0.00068 -0.00148 -1.06243 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006267 0.001800 NO RMS Displacement 0.001989 0.001200 NO Predicted change in Energy=-1.321784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158819 -1.566114 0.853253 2 6 0 0.136778 -0.069468 0.689937 3 6 0 1.617934 0.332966 0.977398 4 6 0 2.486764 -0.679603 1.730762 5 1 0 3.489462 -0.272473 1.882912 6 1 0 2.081828 -0.919503 2.717412 7 1 0 2.593856 -1.615876 1.180156 8 1 0 -1.195609 -1.776964 0.578767 9 1 0 0.479410 -2.184952 0.217793 10 1 0 -0.019597 -1.893973 1.886204 11 1 0 1.624027 1.280251 1.524434 12 1 0 2.111679 0.544704 0.023355 13 6 0 -0.825434 0.743432 1.568939 14 1 0 -1.868769 0.495980 1.354592 15 1 0 -0.648786 0.541255 2.630495 16 1 0 -0.696900 1.817294 1.410473 17 1 0 -0.076392 0.193425 -0.351326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534274 0.000000 3 C 2.603607 1.561541 0.000000 4 C 2.924899 2.641593 1.532227 0.000000 5 H 4.005454 3.564392 2.165440 1.092843 0.000000 6 H 2.985581 2.935376 2.193519 1.093162 1.759679 7 H 2.772465 2.944303 2.188954 1.091441 1.760882 8 H 1.093038 2.168676 3.539312 4.011379 5.090597 9 H 1.092752 2.194445 2.865859 2.929952 3.935811 10 H 1.092641 2.187311 2.909759 2.789391 3.865588 11 H 3.425028 2.174865 1.093908 2.151258 2.453427 12 H 3.209275 2.172964 1.094904 2.134211 2.454387 13 C 2.508104 1.536002 2.547243 3.608583 4.443981 14 H 2.725344 2.187171 3.510833 4.527049 5.438776 15 H 2.799940 2.180793 2.813207 3.483058 4.283238 16 H 3.470947 2.184963 2.783746 4.058670 4.702760 17 H 2.133959 1.094890 2.157712 3.415705 4.233698 6 7 8 9 10 6 H 0.000000 7 H 1.763593 0.000000 8 H 4.006324 3.840268 0.000000 9 H 3.227568 2.391834 1.761376 0.000000 10 H 2.460993 2.721393 1.762410 1.765580 0.000000 11 H 2.543953 3.073539 4.265114 3.876221 3.592781 12 H 3.066388 2.497757 4.078820 3.186397 3.736267 13 C 3.540694 4.172412 2.733105 3.479029 2.775957 14 H 4.412266 4.940180 2.494257 3.740809 3.068212 15 H 3.098003 4.155890 3.143683 3.811320 2.623011 16 H 4.113329 4.761174 3.722785 4.338682 3.802442 17 H 3.913269 3.570606 2.449520 2.507885 3.060556 11 12 13 14 15 11 H 0.000000 12 H 1.741284 0.000000 13 C 2.507991 3.324899 0.000000 14 H 3.583791 4.197444 1.093492 0.000000 15 H 2.633470 3.797019 1.094979 1.765881 0.000000 16 H 2.384976 3.381079 1.093075 1.766995 1.766081 17 H 2.755194 2.247540 2.133305 2.492853 3.056122 16 17 16 H 0.000000 17 H 2.475059 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5676083 3.5654069 2.7768950 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.7634669801 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.60D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000272 -0.000591 0.000304 Rot= 1.000000 0.000102 -0.000081 0.000024 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.826299446 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637477 -0.000421589 -0.002699755 2 6 -0.001259586 0.001116860 0.004909298 3 6 0.001420401 -0.001871299 -0.004709672 4 6 -0.000804666 0.001166963 0.002504901 5 1 -0.000000212 -0.000003084 -0.000002031 6 1 0.000001034 -0.000002371 -0.000004517 7 1 0.000003763 -0.000000015 0.000002057 8 1 -0.000000141 0.000002423 0.000000408 9 1 -0.000003241 -0.000000599 0.000001309 10 1 -0.000002509 -0.000000025 -0.000000665 11 1 0.000008406 0.000001482 0.000001300 12 1 -0.000000820 -0.000001154 -0.000001283 13 6 0.000005335 0.000005513 0.000000460 14 1 -0.000001284 0.000002592 0.000001324 15 1 0.000001950 0.000001941 -0.000001435 16 1 -0.000002380 -0.000000293 -0.000002564 17 1 -0.000003526 0.000002654 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004909298 RMS 0.001178170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002453575 RMS 0.000470406 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 87 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-06 DEPred=-1.32D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.0735D+00 4.8299D-02 Trust test= 9.96D-01 RLast= 1.61D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00257 0.00310 0.00356 0.01246 0.03641 Eigenvalues --- 0.03953 0.04186 0.04426 0.04566 0.04683 Eigenvalues --- 0.04778 0.04935 0.05063 0.05397 0.07758 Eigenvalues --- 0.10608 0.12043 0.12225 0.12377 0.12735 Eigenvalues --- 0.13167 0.14753 0.15077 0.15719 0.16318 Eigenvalues --- 0.17742 0.18363 0.23460 0.27843 0.28074 Eigenvalues --- 0.29086 0.30932 0.32742 0.33238 0.33590 Eigenvalues --- 0.33813 0.33920 0.34027 0.34233 0.34352 Eigenvalues --- 0.34609 0.34697 0.34951 0.356891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.14767113D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94549 0.05451 Iteration 1 RMS(Cart)= 0.00023353 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89936 0.00000 0.00000 0.00000 0.00000 2.89936 R2 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R3 2.06500 -0.00000 0.00000 -0.00001 -0.00001 2.06500 R4 2.06479 -0.00000 -0.00000 0.00001 0.00000 2.06479 R5 2.95088 0.00001 0.00001 0.00001 0.00002 2.95090 R6 2.90262 0.00000 0.00002 -0.00002 0.00000 2.90263 R7 2.06904 0.00000 -0.00001 0.00001 -0.00000 2.06904 R8 2.89549 0.00000 -0.00000 0.00001 0.00001 2.89550 R9 2.06719 0.00000 -0.00001 0.00001 0.00001 2.06719 R10 2.06907 0.00000 0.00001 -0.00000 0.00000 2.06907 R11 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R12 2.06578 -0.00000 0.00000 -0.00002 -0.00001 2.06576 R13 2.06252 -0.00000 -0.00001 0.00000 -0.00000 2.06252 R14 2.06640 0.00000 -0.00000 0.00001 0.00001 2.06641 R15 2.06921 -0.00000 0.00001 -0.00001 -0.00000 2.06921 R16 2.06561 -0.00000 -0.00000 -0.00000 -0.00001 2.06561 A1 1.92217 -0.00000 -0.00000 -0.00001 -0.00001 1.92216 A2 1.95843 0.00000 0.00002 -0.00000 0.00002 1.95845 A3 1.94850 0.00000 -0.00001 0.00002 0.00000 1.94850 A4 1.87415 -0.00000 -0.00001 0.00001 0.00000 1.87416 A5 1.87589 -0.00000 0.00001 -0.00001 -0.00001 1.87588 A6 1.88116 -0.00000 -0.00001 -0.00000 -0.00001 1.88115 A7 1.99824 -0.00031 -0.00001 -0.00001 -0.00002 1.99822 A8 1.91202 0.00107 -0.00008 0.00011 0.00003 1.91205 A9 1.87333 -0.00079 0.00008 -0.00008 -0.00000 1.87333 A10 1.93099 -0.00004 -0.00004 0.00002 -0.00003 1.93096 A11 1.87325 0.00001 0.00005 -0.00001 0.00004 1.87329 A12 1.87046 0.00001 0.00001 -0.00004 -0.00002 1.87044 A13 2.04659 0.00002 -0.00000 0.00005 0.00005 2.04664 A14 1.89707 0.00004 0.00006 -0.00001 0.00005 1.89712 A15 1.89354 -0.00003 -0.00004 0.00001 -0.00003 1.89351 A16 1.89994 -0.00097 0.00008 -0.00013 -0.00005 1.89989 A17 1.87603 0.00097 -0.00010 0.00010 -0.00000 1.87603 A18 1.83979 -0.00001 -0.00000 -0.00003 -0.00003 1.83977 A19 1.92040 -0.00000 -0.00001 -0.00003 -0.00004 1.92036 A20 1.95925 0.00000 0.00003 -0.00001 0.00002 1.95927 A21 1.95465 0.00000 -0.00002 0.00006 0.00004 1.95468 A22 1.87127 0.00000 -0.00001 0.00002 0.00001 1.87128 A23 1.87527 -0.00000 0.00001 -0.00005 -0.00004 1.87523 A24 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A25 1.94525 0.00000 0.00001 0.00001 0.00002 1.94527 A26 1.93480 -0.00000 -0.00002 0.00002 -0.00001 1.93480 A27 1.94261 0.00000 0.00001 -0.00001 0.00000 1.94261 A28 1.87777 -0.00000 -0.00000 0.00000 -0.00000 1.87777 A29 1.88189 -0.00000 0.00001 -0.00004 -0.00003 1.88186 A30 1.87861 0.00000 -0.00001 0.00002 0.00001 1.87862 D1 -3.08322 0.00044 -0.00001 0.00002 0.00001 -3.08321 D2 1.01930 -0.00015 0.00012 -0.00008 0.00004 1.01934 D3 -1.00598 -0.00029 0.00011 -0.00006 0.00005 -1.00594 D4 -0.99650 0.00044 -0.00000 0.00003 0.00002 -0.99648 D5 3.10602 -0.00015 0.00012 -0.00008 0.00005 3.10606 D6 1.08073 -0.00029 0.00011 -0.00005 0.00006 1.08079 D7 1.11750 0.00044 -0.00001 0.00003 0.00002 1.11753 D8 -1.06316 -0.00015 0.00012 -0.00007 0.00005 -1.06311 D9 -3.08845 -0.00029 0.00011 -0.00005 0.00006 -3.08839 D10 -0.27925 -0.00245 -0.00000 0.00000 -0.00000 -0.27925 D11 -2.44230 -0.00118 -0.00016 0.00014 -0.00001 -2.44231 D12 1.84873 -0.00118 -0.00017 0.00017 0.00001 1.84874 D13 1.89138 -0.00128 -0.00015 0.00015 0.00000 1.89138 D14 -0.27167 -0.00001 -0.00031 0.00030 -0.00001 -0.27167 D15 -2.26382 -0.00000 -0.00032 0.00033 0.00001 -2.26381 D16 -2.35653 -0.00128 -0.00013 0.00011 -0.00001 -2.35654 D17 1.76361 -0.00001 -0.00028 0.00026 -0.00003 1.76358 D18 -0.22855 -0.00000 -0.00029 0.00029 -0.00001 -0.22855 D19 -0.95567 0.00025 0.00008 0.00050 0.00058 -0.95509 D20 1.13546 0.00025 0.00007 0.00052 0.00059 1.13605 D21 -3.05731 0.00025 0.00005 0.00055 0.00060 -3.05670 D22 3.10843 -0.00013 0.00018 0.00042 0.00060 3.10903 D23 -1.08362 -0.00013 0.00017 0.00044 0.00061 -1.08301 D24 1.00680 -0.00012 0.00015 0.00047 0.00062 1.00742 D25 1.07143 -0.00012 0.00013 0.00045 0.00058 1.07201 D26 -3.12062 -0.00012 0.00013 0.00046 0.00059 -3.12004 D27 -1.03020 -0.00012 0.00011 0.00050 0.00060 -1.02960 D28 -3.12412 0.00051 -0.00007 0.00027 0.00020 -3.12392 D29 -1.04171 0.00051 -0.00006 0.00027 0.00021 -1.04150 D30 1.07459 0.00051 -0.00005 0.00031 0.00025 1.07484 D31 -0.96253 -0.00026 0.00008 0.00019 0.00027 -0.96226 D32 1.11988 -0.00026 0.00008 0.00019 0.00027 1.12015 D33 -3.04700 -0.00025 0.00009 0.00022 0.00032 -3.04668 D34 1.02204 -0.00025 0.00007 0.00014 0.00021 1.02226 D35 3.10445 -0.00025 0.00007 0.00015 0.00022 3.10467 D36 -1.06243 -0.00025 0.00008 0.00018 0.00026 -1.06217 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000878 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.410082D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5615 -DE/DX = 0.0 ! ! R6 R(2,13) 1.536 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.095 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.1323 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.2096 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6406 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3811 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4805 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7827 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4907 -DE/DX = -0.0003 ! ! A8 A(1,2,13) 109.551 -DE/DX = 0.0011 ! ! A9 A(1,2,17) 107.334 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 110.6374 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.3294 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.1695 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.2613 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6941 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.4918 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.8587 -DE/DX = -0.001 ! ! A17 A(4,3,12) 107.4887 -DE/DX = 0.001 ! ! A18 A(11,3,12) 105.4123 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0307 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2565 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.993 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2156 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4449 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6627 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4548 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.856 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.3032 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.5886 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8241 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6362 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.6554 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) 58.4016 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -57.6387 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -57.0953 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 177.9617 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 61.9214 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 64.0282 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -60.9148 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -176.9551 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -16.0 -DE/DX = -0.0025 ! ! D11 D(1,2,3,11) -139.9334 -DE/DX = -0.0012 ! ! D12 D(1,2,3,12) 105.9245 -DE/DX = -0.0012 ! ! D13 D(13,2,3,4) 108.3681 -DE/DX = -0.0013 ! ! D14 D(13,2,3,11) -15.5653 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -129.7074 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -135.0193 -DE/DX = -0.0013 ! ! D17 D(17,2,3,11) 101.0473 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -13.0948 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.756 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 65.0568 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -175.1707 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) 178.1001 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -62.0871 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 57.6854 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 61.3885 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -178.7986 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -59.0262 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -178.9991 -DE/DX = 0.0005 ! ! D29 D(2,3,4,6) -59.6858 -DE/DX = 0.0005 ! ! D30 D(2,3,4,7) 61.5696 -DE/DX = 0.0005 ! ! D31 D(11,3,4,5) -55.149 -DE/DX = -0.0003 ! ! D32 D(11,3,4,6) 64.1643 -DE/DX = -0.0003 ! ! D33 D(11,3,4,7) -174.5803 -DE/DX = -0.0003 ! ! D34 D(12,3,4,5) 58.5588 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) 177.8721 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -60.8725 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00928335 RMS(Int)= 0.00630212 Iteration 2 RMS(Cart)= 0.00005194 RMS(Int)= 0.00630204 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00630204 Iteration 1 RMS(Cart)= 0.00619450 RMS(Int)= 0.00421081 Iteration 2 RMS(Cart)= 0.00413517 RMS(Int)= 0.00465423 Iteration 3 RMS(Cart)= 0.00276112 RMS(Int)= 0.00535445 Iteration 4 RMS(Cart)= 0.00184397 RMS(Int)= 0.00594211 Iteration 5 RMS(Cart)= 0.00123162 RMS(Int)= 0.00637315 Iteration 6 RMS(Cart)= 0.00082269 RMS(Int)= 0.00667483 Iteration 7 RMS(Cart)= 0.00054957 RMS(Int)= 0.00688165 Iteration 8 RMS(Cart)= 0.00036714 RMS(Int)= 0.00702197 Iteration 9 RMS(Cart)= 0.00024527 RMS(Int)= 0.00711661 Iteration 10 RMS(Cart)= 0.00016386 RMS(Int)= 0.00718022 Iteration 11 RMS(Cart)= 0.00010947 RMS(Int)= 0.00722288 Iteration 12 RMS(Cart)= 0.00007314 RMS(Int)= 0.00725146 Iteration 13 RMS(Cart)= 0.00004886 RMS(Int)= 0.00727058 Iteration 14 RMS(Cart)= 0.00003264 RMS(Int)= 0.00728337 Iteration 15 RMS(Cart)= 0.00002181 RMS(Int)= 0.00729192 Iteration 16 RMS(Cart)= 0.00001457 RMS(Int)= 0.00729764 Iteration 17 RMS(Cart)= 0.00000973 RMS(Int)= 0.00730146 Iteration 18 RMS(Cart)= 0.00000650 RMS(Int)= 0.00730401 Iteration 19 RMS(Cart)= 0.00000435 RMS(Int)= 0.00730572 Iteration 20 RMS(Cart)= 0.00000290 RMS(Int)= 0.00730686 Iteration 21 RMS(Cart)= 0.00000194 RMS(Int)= 0.00730762 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00730813 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00730847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166604 -1.556366 0.876853 2 6 0 0.146091 -0.066607 0.684632 3 6 0 1.620663 0.342936 0.995124 4 6 0 2.498711 -0.688135 1.711936 5 1 0 3.499827 -0.280273 1.872333 6 1 0 2.099842 -0.961609 2.692349 7 1 0 2.608460 -1.605848 1.131328 8 1 0 -1.202182 -1.762854 0.594584 9 1 0 0.472761 -2.195258 0.262683 10 1 0 -0.042927 -1.862980 1.918307 11 1 0 1.612319 1.287165 1.547419 12 1 0 2.127126 0.562905 0.049633 13 6 0 -0.834162 0.735237 1.553831 14 1 0 -1.872536 0.479205 1.325825 15 1 0 -0.668937 0.531586 2.616946 16 1 0 -0.713209 1.810644 1.399937 17 1 0 -0.053809 0.200633 -0.358164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534311 0.000000 3 C 2.610683 1.561568 0.000000 4 C 2.924909 2.641301 1.532285 0.000000 5 H 4.007757 3.564243 2.165442 1.092846 0.000000 6 H 2.964210 2.940935 2.193632 1.093203 1.759717 7 H 2.787147 2.938037 2.189076 1.091489 1.760902 8 H 1.093039 2.168687 3.544466 4.012494 5.093091 9 H 1.092783 2.194517 2.880378 2.911396 3.926992 10 H 1.092673 2.187382 2.913051 2.807628 3.880488 11 H 3.420511 2.174149 1.093922 2.171305 2.474897 12 H 3.230604 2.173478 1.094918 2.113393 2.432590 13 C 2.481004 1.536020 2.547984 3.627538 4.462754 14 H 2.693572 2.187212 3.511463 4.540877 5.453234 15 H 2.764020 2.180813 2.812145 3.512941 4.311862 16 H 3.450964 2.184979 2.786575 4.081381 4.727025 17 H 2.150590 1.094898 2.157660 3.404495 4.223117 6 7 8 9 10 6 H 0.000000 7 H 1.763667 0.000000 8 H 3.993241 3.851459 0.000000 9 H 3.173730 2.379739 1.761410 0.000000 10 H 2.450117 2.777644 1.762425 1.765626 0.000000 11 H 2.570121 3.087872 4.258160 3.882835 3.577822 12 H 3.051038 2.470878 4.097611 3.223317 3.753131 13 C 3.575457 4.184595 2.701120 3.458744 2.740371 14 H 4.441072 4.946170 2.451716 3.712605 3.030567 15 H 3.146657 4.185333 3.104634 3.779114 2.571756 16 H 4.155595 4.772636 3.695616 4.329795 3.770080 17 H 3.910837 3.545369 2.466124 2.530419 3.072611 11 12 13 14 15 11 H 0.000000 12 H 1.741535 0.000000 13 C 2.507974 3.325889 0.000000 14 H 3.584148 4.199163 1.093508 0.000000 15 H 2.630383 3.796057 1.094983 1.765896 0.000000 16 H 2.388276 3.383442 1.093075 1.766993 1.766087 17 H 2.754593 2.248114 2.133185 2.494231 3.056009 16 17 16 H 0.000000 17 H 2.473431 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6613640 3.5471783 2.7675842 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.8188183790 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.48D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000070 -0.001603 0.000701 Rot= 1.000000 0.000703 -0.000380 0.000098 Ang= 0.09 deg. 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. SCF Done: E(RB3LYP) = -197.825506323 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002761090 -0.001684013 -0.005779600 2 6 -0.003667490 0.001319181 0.008475235 3 6 0.002544392 -0.003894041 -0.008211602 4 6 -0.001521363 0.002217917 0.005421227 5 1 0.000013458 -0.000011335 0.000018649 6 1 0.000343079 -0.000298115 0.000134248 7 1 -0.000302176 0.000341406 -0.000232988 8 1 0.000158512 0.000084389 -0.000048138 9 1 -0.000197512 -0.000557434 0.000108204 10 1 0.000130950 0.000403730 -0.000109507 11 1 0.001123284 -0.001246906 0.001403823 12 1 -0.001432290 0.001710093 -0.000772690 13 6 0.000403370 0.003007974 -0.000425707 14 1 0.000145228 0.000078341 -0.000082511 15 1 0.000124941 -0.000031473 -0.000129983 16 1 -0.000266756 0.000360567 0.000269670 17 1 -0.000360717 -0.001800281 -0.000038332 ------------------------------------------------------------------- Cartesian Forces: Max 0.008475235 RMS 0.002347784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005092769 RMS 0.001212777 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 88 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00310 0.00356 0.01245 0.03649 Eigenvalues --- 0.03935 0.04171 0.04430 0.04567 0.04683 Eigenvalues --- 0.04776 0.04937 0.05061 0.05401 0.07759 Eigenvalues --- 0.10613 0.12044 0.12228 0.12377 0.12745 Eigenvalues --- 0.13165 0.14749 0.15080 0.15720 0.16319 Eigenvalues --- 0.17740 0.18366 0.23438 0.27842 0.28071 Eigenvalues --- 0.29097 0.30927 0.32741 0.33238 0.33587 Eigenvalues --- 0.33814 0.33913 0.34028 0.34230 0.34353 Eigenvalues --- 0.34611 0.34697 0.34955 0.356931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.68650805D-04 EMin= 2.56570808D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02584161 RMS(Int)= 0.00042351 Iteration 2 RMS(Cart)= 0.00049619 RMS(Int)= 0.00009675 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009675 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89943 0.00039 0.00000 0.00024 0.00024 2.89967 R2 2.06554 -0.00015 0.00000 -0.00004 -0.00004 2.06551 R3 2.06506 0.00015 0.00000 -0.00065 -0.00065 2.06441 R4 2.06485 -0.00020 0.00000 0.00025 0.00025 2.06511 R5 2.95094 -0.00003 0.00000 0.00338 0.00338 2.95432 R6 2.90266 0.00131 0.00000 -0.00066 -0.00066 2.90200 R7 2.06906 -0.00034 0.00000 0.00002 0.00002 2.06907 R8 2.89560 0.00014 0.00000 0.00017 0.00017 2.89577 R9 2.06721 -0.00038 0.00000 0.00010 0.00010 2.06732 R10 2.06910 0.00035 0.00000 -0.00046 -0.00046 2.06864 R11 2.06518 0.00001 0.00000 0.00003 0.00003 2.06521 R12 2.06585 0.00007 0.00000 -0.00067 -0.00067 2.06519 R13 2.06261 -0.00020 0.00000 0.00009 0.00009 2.06271 R14 2.06643 -0.00014 0.00000 0.00008 0.00008 2.06651 R15 2.06922 -0.00010 0.00000 -0.00003 -0.00003 2.06918 R16 2.06561 0.00029 0.00000 -0.00003 -0.00003 2.06558 A1 1.92214 -0.00015 0.00000 -0.00074 -0.00074 1.92140 A2 1.95845 0.00098 0.00000 0.00075 0.00075 1.95920 A3 1.94852 -0.00071 0.00000 0.00066 0.00066 1.94917 A4 1.87417 -0.00031 0.00000 -0.00005 -0.00005 1.87411 A5 1.87587 0.00030 0.00000 -0.00055 -0.00055 1.87532 A6 1.88115 -0.00012 0.00000 -0.00012 -0.00012 1.88103 A7 2.00665 -0.00169 0.00000 -0.00591 -0.00618 2.00047 A8 1.88169 0.00500 0.00000 0.03176 0.03183 1.91352 A9 1.89558 -0.00234 0.00000 -0.02549 -0.02553 1.87004 A10 1.93179 -0.00188 0.00000 -0.00118 -0.00128 1.93051 A11 1.87314 0.00135 0.00000 0.00101 0.00082 1.87397 A12 1.87027 -0.00050 0.00000 -0.00106 -0.00083 1.86944 A13 2.04614 0.00046 0.00000 0.00335 0.00312 2.04926 A14 1.89606 0.00116 0.00000 0.00175 0.00155 1.89761 A15 1.89418 -0.00141 0.00000 -0.00011 -0.00041 1.89377 A16 1.92731 -0.00317 0.00000 -0.03176 -0.03170 1.89561 A17 1.84844 0.00299 0.00000 0.02903 0.02903 1.87747 A18 1.84014 -0.00003 0.00000 -0.00149 -0.00122 1.83892 A19 1.92033 0.00003 0.00000 -0.00083 -0.00083 1.91950 A20 1.95929 0.00083 0.00000 0.00006 0.00006 1.95935 A21 1.95470 -0.00084 0.00000 0.00123 0.00123 1.95593 A22 1.87127 -0.00028 0.00000 0.00046 0.00046 1.87173 A23 1.87523 0.00026 0.00000 -0.00087 -0.00087 1.87437 A24 1.87907 0.00001 0.00000 -0.00011 -0.00011 1.87896 A25 1.94527 -0.00015 0.00000 0.00037 0.00037 1.94565 A26 1.93480 -0.00030 0.00000 -0.00074 -0.00074 1.93407 A27 1.94261 0.00068 0.00000 0.00004 0.00004 1.94265 A28 1.87777 0.00016 0.00000 0.00057 0.00057 1.87834 A29 1.88186 -0.00024 0.00000 -0.00037 -0.00037 1.88150 A30 1.87861 -0.00018 0.00000 0.00015 0.00015 1.87876 D1 -3.09583 0.00034 0.00000 0.00838 0.00832 -3.08751 D2 1.02351 0.00009 0.00000 -0.01064 -0.01075 1.01276 D3 -0.99750 -0.00076 0.00000 -0.01296 -0.01280 -1.01030 D4 -1.00910 0.00048 0.00000 0.00830 0.00824 -1.00087 D5 3.11024 0.00023 0.00000 -0.01073 -0.01084 3.09940 D6 1.08923 -0.00061 0.00000 -0.01305 -0.01288 1.07634 D7 1.10492 0.00052 0.00000 0.00914 0.00908 1.11400 D8 -1.05893 0.00027 0.00000 -0.00989 -0.01000 -1.06892 D9 -3.07994 -0.00057 0.00000 -0.01221 -0.01204 -3.09198 D10 -0.20944 -0.00509 0.00000 0.00000 0.00001 -0.20944 D11 -2.40861 -0.00211 0.00000 0.03948 0.03952 -2.36909 D12 1.88221 -0.00195 0.00000 0.04038 0.04036 1.92257 D13 1.92768 -0.00119 0.00000 0.03692 0.03685 1.96453 D14 -0.27148 0.00179 0.00000 0.07639 0.07636 -0.19512 D15 -2.26385 0.00196 0.00000 0.07729 0.07721 -2.18664 D16 -2.32009 -0.00201 0.00000 0.03560 0.03564 -2.28445 D17 1.76394 0.00097 0.00000 0.07508 0.07516 1.83909 D18 -0.22843 0.00113 0.00000 0.07598 0.07600 -0.15244 D19 -0.96212 0.00022 0.00000 0.00904 0.00906 -0.95307 D20 1.12902 0.00013 0.00000 0.00950 0.00952 1.13854 D21 -3.06374 0.00016 0.00000 0.00922 0.00924 -3.05450 D22 3.11262 0.00010 0.00000 -0.00516 -0.00524 3.10738 D23 -1.07942 0.00001 0.00000 -0.00469 -0.00477 -1.08419 D24 1.01101 0.00004 0.00000 -0.00497 -0.00505 1.00595 D25 1.07543 -0.00022 0.00000 -0.00512 -0.00506 1.07037 D26 -3.11661 -0.00031 0.00000 -0.00465 -0.00459 -3.12120 D27 -1.02619 -0.00029 0.00000 -0.00493 -0.00487 -1.03106 D28 -3.13836 0.00041 0.00000 0.01227 0.01229 -3.12607 D29 -1.05596 0.00061 0.00000 0.01233 0.01235 -1.04362 D30 1.06041 0.00061 0.00000 0.01312 0.01314 1.07355 D31 -0.95470 -0.00043 0.00000 -0.01086 -0.01071 -0.96541 D32 1.12770 -0.00023 0.00000 -0.01080 -0.01065 1.11704 D33 -3.03911 -0.00024 0.00000 -0.01001 -0.00986 -3.04898 D34 1.02914 -0.00038 0.00000 -0.01223 -0.01240 1.01674 D35 3.11153 -0.00018 0.00000 -0.01217 -0.01234 3.09919 D36 -1.05528 -0.00019 0.00000 -0.01138 -0.01155 -1.06682 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.094664 0.001800 NO RMS Displacement 0.025817 0.001200 NO Predicted change in Energy=-3.460499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161603 -1.566864 0.882061 2 6 0 0.137675 -0.073154 0.698316 3 6 0 1.615364 0.337141 1.001921 4 6 0 2.504480 -0.695444 1.702926 5 1 0 3.501068 -0.278783 1.868923 6 1 0 2.108978 -0.987896 2.678821 7 1 0 2.625148 -1.603283 1.109022 8 1 0 -1.195489 -1.780212 0.598764 9 1 0 0.482607 -2.196908 0.264434 10 1 0 -0.035695 -1.878895 1.921777 11 1 0 1.609763 1.254760 1.597513 12 1 0 2.101916 0.606384 0.059006 13 6 0 -0.838566 0.756714 1.544814 14 1 0 -1.878452 0.505193 1.318478 15 1 0 -0.678612 0.575510 2.612769 16 1 0 -0.707393 1.827222 1.367102 17 1 0 -0.059756 0.168896 -0.351091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534438 0.000000 3 C 2.607147 1.563356 0.000000 4 C 2.922532 2.645421 1.532373 0.000000 5 H 4.006021 3.567214 2.164932 1.092863 0.000000 6 H 2.952810 2.940270 2.193483 1.092850 1.759741 7 H 2.796215 2.949152 2.190064 1.091537 1.760394 8 H 1.093020 2.168245 3.542120 4.010694 5.091683 9 H 1.092440 2.194895 2.872009 2.900280 3.919783 10 H 1.092807 2.188063 2.912550 2.810862 3.882247 11 H 3.407517 2.176913 1.093977 2.148239 2.449990 12 H 3.244063 2.174565 1.094675 2.135249 2.452946 13 C 2.509289 1.535671 2.548047 3.648249 4.473222 14 H 2.726069 2.187203 3.512151 4.560639 5.464142 15 H 2.802217 2.179959 2.813179 3.546155 4.330455 16 H 3.471739 2.184684 2.783685 4.097897 4.732676 17 H 2.131642 1.094907 2.159856 3.397260 4.219994 6 7 8 9 10 6 H 0.000000 7 H 1.763350 0.000000 8 H 3.984206 3.858617 0.000000 9 H 3.152152 2.378277 1.761084 0.000000 10 H 2.442666 2.795822 1.762164 1.765377 0.000000 11 H 2.539281 3.072139 4.251822 3.868022 3.554219 12 H 3.066791 2.501785 4.106100 3.243888 3.770399 13 C 3.607997 4.213883 2.731006 3.479763 2.780852 14 H 4.469837 4.977144 2.491487 3.739915 3.073045 15 H 3.196757 4.233583 3.142102 3.814369 2.629623 16 H 4.192545 4.789655 3.720506 4.338848 3.807118 17 H 3.901530 3.532882 2.447680 2.504008 3.059405 11 12 13 14 15 11 H 0.000000 12 H 1.740578 0.000000 13 C 2.499028 3.297978 0.000000 14 H 3.578737 4.176104 1.093551 0.000000 15 H 2.593990 3.775446 1.094965 1.766282 0.000000 16 H 2.397919 3.330733 1.093058 1.766778 1.766153 17 H 2.786297 2.243302 2.132259 2.491628 3.054961 16 17 16 H 0.000000 17 H 2.474201 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6376915 3.5445541 2.7460206 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6095876045 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.47D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.003002 -0.004723 0.001846 Rot= 0.999999 0.000885 -0.000409 0.000489 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825846578 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000517209 -0.000352064 -0.002019528 2 6 -0.000980539 0.000844896 0.004051389 3 6 0.001157906 -0.001363969 -0.003949230 4 6 -0.000611071 0.000807282 0.001943864 5 1 0.000002057 0.000000347 0.000020477 6 1 -0.000024465 0.000015853 0.000035564 7 1 -0.000046182 -0.000030194 -0.000033336 8 1 -0.000019770 0.000000082 -0.000009918 9 1 0.000028905 0.000018706 -0.000022964 10 1 -0.000007719 0.000004241 -0.000006954 11 1 -0.000125912 -0.000030571 0.000032108 12 1 -0.000019130 0.000069687 0.000008413 13 6 -0.000043422 0.000004639 -0.000035658 14 1 0.000032145 0.000006856 -0.000029139 15 1 -0.000015468 -0.000001429 0.000004579 16 1 0.000059042 0.000037362 0.000039224 17 1 0.000096414 -0.000031726 -0.000028890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051389 RMS 0.000951937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903059 RMS 0.000366878 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 88 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.40D-04 DEPred=-3.46D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.0735D+00 5.6361D-01 Trust test= 9.83D-01 RLast= 1.88D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00310 0.00357 0.01243 0.03639 Eigenvalues --- 0.03956 0.04186 0.04425 0.04569 0.04683 Eigenvalues --- 0.04778 0.04937 0.05061 0.05399 0.07766 Eigenvalues --- 0.10706 0.12045 0.12221 0.12375 0.12762 Eigenvalues --- 0.13166 0.14758 0.15105 0.15719 0.16312 Eigenvalues --- 0.17730 0.18431 0.23412 0.27830 0.28064 Eigenvalues --- 0.29084 0.30956 0.32739 0.33238 0.33589 Eigenvalues --- 0.33813 0.33920 0.34025 0.34231 0.34350 Eigenvalues --- 0.34609 0.34698 0.34950 0.356901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.33073205D-06 EMin= 2.56192143D-03 Quartic linear search produced a step of 0.02339. Iteration 1 RMS(Cart)= 0.00329238 RMS(Int)= 0.00001155 Iteration 2 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89967 -0.00002 0.00001 -0.00009 -0.00009 2.89958 R2 2.06551 0.00002 -0.00000 0.00008 0.00008 2.06559 R3 2.06441 0.00002 -0.00002 0.00006 0.00005 2.06446 R4 2.06511 -0.00001 0.00001 -0.00003 -0.00003 2.06508 R5 2.95432 -0.00020 0.00008 -0.00057 -0.00049 2.95383 R6 2.90200 -0.00001 -0.00002 -0.00019 -0.00020 2.90180 R7 2.06907 0.00000 0.00000 0.00010 0.00010 2.06918 R8 2.89577 -0.00004 0.00000 -0.00015 -0.00015 2.89562 R9 2.06732 -0.00001 0.00000 0.00003 0.00004 2.06735 R10 2.06864 0.00000 -0.00001 -0.00009 -0.00010 2.06853 R11 2.06521 0.00001 0.00000 -0.00000 -0.00000 2.06521 R12 2.06519 0.00003 -0.00002 0.00010 0.00009 2.06528 R13 2.06271 0.00004 0.00000 0.00012 0.00013 2.06283 R14 2.06651 -0.00002 0.00000 -0.00010 -0.00010 2.06642 R15 2.06918 0.00000 -0.00000 0.00003 0.00003 2.06921 R16 2.06558 0.00004 -0.00000 0.00010 0.00010 2.06568 A1 1.92140 0.00001 -0.00002 0.00006 0.00005 1.92144 A2 1.95920 -0.00005 0.00002 -0.00060 -0.00058 1.95862 A3 1.94917 0.00001 0.00002 0.00027 0.00028 1.94946 A4 1.87411 0.00002 -0.00000 0.00006 0.00006 1.87417 A5 1.87532 -0.00000 -0.00001 0.00002 0.00001 1.87533 A6 1.88103 0.00002 -0.00000 0.00020 0.00020 1.88123 A7 2.00047 -0.00020 -0.00014 0.00063 0.00048 2.00095 A8 1.91352 0.00084 0.00074 0.00008 0.00083 1.91435 A9 1.87004 -0.00061 -0.00060 -0.00018 -0.00078 1.86927 A10 1.93051 -0.00004 -0.00003 0.00059 0.00056 1.93107 A11 1.87397 -0.00006 0.00002 -0.00132 -0.00131 1.87266 A12 1.86944 0.00004 -0.00002 0.00011 0.00010 1.86954 A13 2.04926 -0.00006 0.00007 -0.00046 -0.00040 2.04887 A14 1.89761 -0.00005 0.00004 -0.00150 -0.00147 1.89614 A15 1.89377 0.00001 -0.00001 0.00067 0.00065 1.89442 A16 1.89561 -0.00066 -0.00074 0.00047 -0.00027 1.89534 A17 1.87747 0.00079 0.00068 0.00068 0.00136 1.87883 A18 1.83892 -0.00001 -0.00003 0.00024 0.00022 1.83914 A19 1.91950 0.00003 -0.00002 0.00048 0.00047 1.91997 A20 1.95935 -0.00003 0.00000 -0.00060 -0.00060 1.95875 A21 1.95593 -0.00005 0.00003 -0.00027 -0.00024 1.95568 A22 1.87173 -0.00000 0.00001 -0.00003 -0.00002 1.87171 A23 1.87437 0.00003 -0.00002 0.00038 0.00036 1.87472 A24 1.87896 0.00003 -0.00000 0.00008 0.00008 1.87904 A25 1.94565 -0.00003 0.00001 -0.00026 -0.00025 1.94540 A26 1.93407 0.00002 -0.00002 0.00020 0.00018 1.93425 A27 1.94265 -0.00001 0.00000 -0.00010 -0.00010 1.94254 A28 1.87834 0.00001 0.00001 0.00006 0.00008 1.87842 A29 1.88150 0.00003 -0.00001 0.00033 0.00032 1.88181 A30 1.87876 -0.00002 0.00000 -0.00022 -0.00022 1.87854 D1 -3.08751 0.00037 0.00019 0.00115 0.00134 -3.08617 D2 1.01276 -0.00010 -0.00025 -0.00019 -0.00044 1.01232 D3 -1.01030 -0.00025 -0.00030 -0.00026 -0.00056 -1.01085 D4 -1.00087 0.00037 0.00019 0.00088 0.00107 -0.99980 D5 3.09940 -0.00011 -0.00025 -0.00046 -0.00071 3.09869 D6 1.07634 -0.00025 -0.00030 -0.00053 -0.00083 1.07552 D7 1.11400 0.00036 0.00021 0.00090 0.00111 1.11511 D8 -1.06892 -0.00011 -0.00023 -0.00043 -0.00067 -1.06959 D9 -3.09198 -0.00026 -0.00028 -0.00050 -0.00078 -3.09276 D10 -0.20944 -0.00190 0.00000 0.00000 0.00000 -0.20944 D11 -2.36909 -0.00091 0.00092 0.00098 0.00191 -2.36718 D12 1.92257 -0.00089 0.00094 0.00113 0.00207 1.92464 D13 1.96453 -0.00097 0.00086 0.00108 0.00194 1.96647 D14 -0.19512 0.00002 0.00179 0.00206 0.00385 -0.19127 D15 -2.18664 0.00005 0.00181 0.00220 0.00401 -2.18263 D16 -2.28445 -0.00098 0.00083 0.00076 0.00160 -2.28285 D17 1.83909 0.00001 0.00176 0.00175 0.00351 1.84260 D18 -0.15244 0.00004 0.00178 0.00189 0.00367 -0.14877 D19 -0.95307 0.00018 0.00021 -0.00798 -0.00776 -0.96083 D20 1.13854 0.00018 0.00022 -0.00793 -0.00771 1.13083 D21 -3.05450 0.00017 0.00022 -0.00815 -0.00793 -3.06243 D22 3.10738 -0.00015 -0.00012 -0.00929 -0.00941 3.09797 D23 -1.08419 -0.00015 -0.00011 -0.00925 -0.00936 -1.09355 D24 1.00595 -0.00017 -0.00012 -0.00946 -0.00958 0.99637 D25 1.07037 -0.00008 -0.00012 -0.00809 -0.00820 1.06217 D26 -3.12120 -0.00008 -0.00011 -0.00804 -0.00815 -3.12935 D27 -1.03106 -0.00010 -0.00011 -0.00826 -0.00837 -1.03943 D28 -3.12607 0.00044 0.00029 -0.00149 -0.00120 -3.12727 D29 -1.04362 0.00043 0.00029 -0.00159 -0.00130 -1.04491 D30 1.07355 0.00041 0.00031 -0.00211 -0.00180 1.07175 D31 -0.96541 -0.00025 -0.00025 -0.00347 -0.00372 -0.96913 D32 1.11704 -0.00025 -0.00025 -0.00357 -0.00381 1.11323 D33 -3.04898 -0.00027 -0.00023 -0.00409 -0.00432 -3.05330 D34 1.01674 -0.00018 -0.00029 -0.00261 -0.00290 1.01384 D35 3.09919 -0.00019 -0.00029 -0.00271 -0.00300 3.09619 D36 -1.06682 -0.00020 -0.00027 -0.00323 -0.00351 -1.07033 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012767 0.001800 NO RMS Displacement 0.003292 0.001200 NO Predicted change in Energy=-1.838269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161264 -1.567540 0.883570 2 6 0 0.137682 -0.073852 0.699491 3 6 0 1.615201 0.337251 1.001496 4 6 0 2.505089 -0.695064 1.701745 5 1 0 3.502240 -0.279056 1.865986 6 1 0 2.110644 -0.986189 2.678517 7 1 0 2.623816 -1.603577 1.108360 8 1 0 -1.195017 -1.781303 0.599948 9 1 0 0.483464 -2.197090 0.265932 10 1 0 -0.035528 -1.879558 1.923298 11 1 0 1.608036 1.253908 1.598586 12 1 0 2.100614 0.608784 0.058714 13 6 0 -0.838887 0.757044 1.544407 14 1 0 -1.878642 0.511054 1.311721 15 1 0 -0.685200 0.570993 2.612464 16 1 0 -0.701721 1.827675 1.371714 17 1 0 -0.059095 0.166902 -0.350393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534392 0.000000 3 C 2.607291 1.563098 0.000000 4 C 2.922339 2.644813 1.532294 0.000000 5 H 4.005820 3.566941 2.165200 1.092862 0.000000 6 H 2.953196 2.939640 2.193024 1.092897 1.759768 7 H 2.794369 2.947558 2.189872 1.091604 1.760677 8 H 1.093061 2.168267 3.542151 4.010568 5.091544 9 H 1.092466 2.194465 2.871370 2.899071 3.918168 10 H 1.092794 2.188214 2.913566 2.811912 3.883387 11 H 3.406206 2.175606 1.093997 2.147985 2.451426 12 H 3.245438 2.174785 1.094621 2.136158 2.453375 13 C 2.509895 1.535564 2.548240 3.649048 4.474628 14 H 2.730066 2.186894 3.511892 4.563326 5.466752 15 H 2.799448 2.180006 2.818103 3.551093 4.337565 16 H 3.472444 2.184556 2.779668 4.093503 4.728203 17 H 2.131055 1.094961 2.158678 3.395482 4.218332 6 7 8 9 10 6 H 0.000000 7 H 1.763493 0.000000 8 H 3.984977 3.856625 0.000000 9 H 3.151914 2.375510 1.761176 0.000000 10 H 2.444283 2.795067 1.762192 1.765514 0.000000 11 H 2.537105 3.072028 4.250516 3.866525 3.553217 12 H 3.067149 2.504005 4.106901 3.245157 3.772482 13 C 3.608988 4.213429 2.731672 3.479945 2.782196 14 H 4.474848 4.978469 2.495769 3.742628 3.079955 15 H 3.200925 4.235643 3.137424 3.812384 2.627209 16 H 4.187476 4.785608 3.723397 4.338911 3.806788 17 H 3.900216 3.529953 2.447237 2.502536 3.059122 11 12 13 14 15 11 H 0.000000 12 H 1.740697 0.000000 13 C 2.497447 3.296958 0.000000 14 H 3.576457 4.173016 1.093501 0.000000 15 H 2.598703 3.779396 1.094980 1.766303 0.000000 16 H 2.390744 3.326071 1.093109 1.766984 1.766065 17 H 2.785575 2.242091 2.132279 2.488336 3.055131 16 17 16 H 0.000000 17 H 2.477254 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6383870 3.5448322 2.7454489 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6133216496 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.46D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000485 -0.000855 0.000311 Rot= 1.000000 0.000137 -0.000121 -0.000046 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.825848161 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486245 -0.000337752 -0.002000673 2 6 -0.000979781 0.000844189 0.003639756 3 6 0.001083672 -0.001260910 -0.003537950 4 6 -0.000594818 0.000764951 0.001882792 5 1 -0.000000679 -0.000001772 0.000002892 6 1 -0.000004097 -0.000002790 0.000000669 7 1 0.000003636 0.000002305 0.000008517 8 1 -0.000001516 0.000005496 0.000001818 9 1 -0.000009395 0.000001253 0.000004119 10 1 0.000005496 0.000000036 0.000003156 11 1 0.000015824 -0.000006347 0.000004602 12 1 -0.000000738 0.000000011 0.000000972 13 6 -0.000005022 -0.000004713 -0.000015555 14 1 -0.000000201 -0.000003877 0.000004053 15 1 0.000008558 0.000005769 0.000006564 16 1 -0.000002780 -0.000004698 -0.000004545 17 1 -0.000004403 -0.000001148 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639756 RMS 0.000874923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812059 RMS 0.000347503 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 88 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-06 DEPred=-1.84D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 1.0735D+00 8.6201D-02 Trust test= 8.62D-01 RLast= 2.87D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00283 0.00311 0.00371 0.01183 0.03643 Eigenvalues --- 0.03958 0.04186 0.04439 0.04574 0.04682 Eigenvalues --- 0.04776 0.04956 0.05062 0.05405 0.07767 Eigenvalues --- 0.10784 0.12045 0.12228 0.12375 0.12754 Eigenvalues --- 0.13165 0.14759 0.15115 0.15721 0.16320 Eigenvalues --- 0.17725 0.18429 0.23417 0.27870 0.28111 Eigenvalues --- 0.29096 0.31068 0.32741 0.33237 0.33594 Eigenvalues --- 0.33811 0.33921 0.34034 0.34231 0.34354 Eigenvalues --- 0.34609 0.34696 0.34947 0.357511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.18924829D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84087 0.15913 Iteration 1 RMS(Cart)= 0.00062852 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89958 -0.00001 0.00001 -0.00003 -0.00001 2.89957 R2 2.06559 -0.00000 -0.00001 0.00000 -0.00001 2.06557 R3 2.06446 -0.00001 -0.00001 -0.00001 -0.00002 2.06445 R4 2.06508 0.00000 0.00000 0.00001 0.00002 2.06510 R5 2.95383 0.00003 0.00008 -0.00001 0.00006 2.95389 R6 2.90180 -0.00001 0.00003 -0.00006 -0.00003 2.90177 R7 2.06918 0.00000 -0.00002 0.00002 -0.00000 2.06918 R8 2.89562 -0.00000 0.00002 -0.00003 -0.00001 2.89561 R9 2.06735 -0.00000 -0.00001 0.00000 -0.00000 2.06735 R10 2.06853 -0.00000 0.00002 -0.00002 -0.00001 2.06853 R11 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R12 2.06528 0.00000 -0.00001 0.00002 0.00000 2.06528 R13 2.06283 -0.00001 -0.00002 0.00001 -0.00001 2.06282 R14 2.06642 0.00000 0.00002 -0.00002 -0.00000 2.06642 R15 2.06921 0.00001 -0.00000 0.00003 0.00002 2.06923 R16 2.06568 -0.00001 -0.00002 0.00001 -0.00001 2.06567 A1 1.92144 -0.00000 -0.00001 -0.00001 -0.00002 1.92142 A2 1.95862 0.00001 0.00009 -0.00005 0.00004 1.95866 A3 1.94946 -0.00000 -0.00005 0.00002 -0.00002 1.94943 A4 1.87417 -0.00000 -0.00001 0.00004 0.00003 1.87420 A5 1.87533 0.00000 -0.00000 0.00003 0.00002 1.87536 A6 1.88123 -0.00000 -0.00003 -0.00002 -0.00005 1.88118 A7 2.00095 -0.00022 -0.00008 0.00009 0.00002 2.00097 A8 1.91435 0.00078 -0.00013 0.00006 -0.00007 1.91428 A9 1.86927 -0.00058 0.00012 -0.00017 -0.00004 1.86923 A10 1.93107 -0.00002 -0.00009 0.00009 0.00001 1.93107 A11 1.87266 0.00000 0.00021 -0.00014 0.00007 1.87273 A12 1.86954 0.00001 -0.00002 0.00003 0.00002 1.86955 A13 2.04887 0.00002 0.00006 0.00001 0.00007 2.04894 A14 1.89614 0.00003 0.00023 -0.00019 0.00005 1.89618 A15 1.89442 -0.00003 -0.00010 0.00010 -0.00001 1.89442 A16 1.89534 -0.00073 0.00004 -0.00019 -0.00015 1.89520 A17 1.87883 0.00071 -0.00022 0.00026 0.00005 1.87888 A18 1.83914 -0.00000 -0.00004 0.00001 -0.00003 1.83911 A19 1.91997 -0.00000 -0.00007 0.00003 -0.00004 1.91993 A20 1.95875 -0.00000 0.00010 -0.00014 -0.00004 1.95871 A21 1.95568 0.00001 0.00004 0.00006 0.00010 1.95579 A22 1.87171 0.00000 0.00000 -0.00001 -0.00001 1.87170 A23 1.87472 -0.00000 -0.00006 0.00005 -0.00000 1.87472 A24 1.87904 -0.00000 -0.00001 -0.00000 -0.00001 1.87903 A25 1.94540 -0.00000 0.00004 -0.00003 0.00001 1.94541 A26 1.93425 -0.00000 -0.00003 0.00001 -0.00002 1.93423 A27 1.94254 0.00000 0.00002 -0.00001 0.00000 1.94255 A28 1.87842 0.00000 -0.00001 0.00003 0.00002 1.87844 A29 1.88181 0.00000 -0.00005 0.00007 0.00002 1.88184 A30 1.87854 0.00000 0.00003 -0.00007 -0.00003 1.87850 D1 -3.08617 0.00032 -0.00021 -0.00038 -0.00059 -3.08676 D2 1.01232 -0.00012 0.00007 -0.00063 -0.00055 1.01176 D3 -1.01085 -0.00021 0.00009 -0.00061 -0.00052 -1.01137 D4 -0.99980 0.00032 -0.00017 -0.00037 -0.00054 -1.00034 D5 3.09869 -0.00012 0.00011 -0.00062 -0.00051 3.09818 D6 1.07552 -0.00021 0.00013 -0.00060 -0.00047 1.07505 D7 1.11511 0.00032 -0.00018 -0.00041 -0.00059 1.11452 D8 -1.06959 -0.00012 0.00011 -0.00066 -0.00056 -1.07014 D9 -3.09276 -0.00021 0.00012 -0.00064 -0.00052 -3.09328 D10 -0.20944 -0.00181 -0.00000 0.00000 -0.00000 -0.20944 D11 -2.36718 -0.00087 -0.00030 0.00041 0.00010 -2.36707 D12 1.92464 -0.00086 -0.00033 0.00044 0.00011 1.92476 D13 1.96647 -0.00095 -0.00031 0.00023 -0.00007 1.96639 D14 -0.19127 -0.00001 -0.00061 0.00064 0.00003 -0.19124 D15 -2.18263 -0.00001 -0.00064 0.00068 0.00004 -2.18260 D16 -2.28285 -0.00095 -0.00025 0.00024 -0.00001 -2.28286 D17 1.84260 -0.00000 -0.00056 0.00065 0.00009 1.84269 D18 -0.14877 -0.00000 -0.00058 0.00069 0.00010 -0.14866 D19 -0.96083 0.00019 0.00124 0.00039 0.00163 -0.95920 D20 1.13083 0.00019 0.00123 0.00042 0.00165 1.13248 D21 -3.06243 0.00019 0.00126 0.00033 0.00159 -3.06084 D22 3.09797 -0.00009 0.00150 0.00015 0.00165 3.09962 D23 -1.09355 -0.00009 0.00149 0.00018 0.00167 -1.09188 D24 0.99637 -0.00009 0.00152 0.00009 0.00162 0.99799 D25 1.06217 -0.00009 0.00131 0.00025 0.00156 1.06372 D26 -3.12935 -0.00009 0.00130 0.00028 0.00157 -3.12778 D27 -1.03943 -0.00009 0.00133 0.00019 0.00152 -1.03791 D28 -3.12727 0.00038 0.00019 0.00025 0.00044 -3.12683 D29 -1.04491 0.00037 0.00021 0.00017 0.00038 -1.04454 D30 1.07175 0.00038 0.00029 0.00012 0.00040 1.07215 D31 -0.96913 -0.00018 0.00059 -0.00016 0.00043 -0.96869 D32 1.11323 -0.00019 0.00061 -0.00024 0.00037 1.11360 D33 -3.05330 -0.00019 0.00069 -0.00029 0.00040 -3.05290 D34 1.01384 -0.00019 0.00046 -0.00011 0.00035 1.01419 D35 3.09619 -0.00019 0.00048 -0.00019 0.00029 3.09649 D36 -1.07033 -0.00019 0.00056 -0.00024 0.00032 -1.07001 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002148 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-6.134120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161388 -1.567459 0.883376 2 6 0 0.137717 -0.073794 0.699413 3 6 0 1.615272 0.337184 1.001590 4 6 0 2.505095 -0.695163 1.701866 5 1 0 3.502096 -0.278977 1.866572 6 1 0 2.110343 -0.986568 2.678433 7 1 0 2.624244 -1.603535 1.108363 8 1 0 -1.195309 -1.780978 0.600204 9 1 0 0.482948 -2.197044 0.265381 10 1 0 -0.035202 -1.879656 1.923004 11 1 0 1.608171 1.253751 1.598818 12 1 0 2.100758 0.608837 0.058883 13 6 0 -0.838860 0.757049 1.544345 14 1 0 -1.878598 0.509971 1.312743 15 1 0 -0.684116 0.572117 2.612456 16 1 0 -0.702721 1.827632 1.370577 17 1 0 -0.059016 0.167012 -0.350467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534386 0.000000 3 C 2.607328 1.563132 0.000000 4 C 2.922492 2.644898 1.532289 0.000000 5 H 4.005993 3.566989 2.165168 1.092864 0.000000 6 H 2.953037 2.939545 2.192993 1.092899 1.759767 7 H 2.794936 2.947908 2.189935 1.091596 1.760670 8 H 1.093055 2.168243 3.542187 4.010691 5.091691 9 H 1.092458 2.194483 2.871667 2.899692 3.918935 10 H 1.092802 2.188198 2.913322 2.811589 3.883019 11 H 3.406233 2.175670 1.093996 2.147872 2.451101 12 H 3.245513 2.174809 1.094618 2.136188 2.453509 13 C 2.509818 1.535550 2.548261 3.649077 4.474492 14 H 2.729263 2.186888 3.511951 4.562951 5.466354 15 H 2.800133 2.179987 2.817316 3.550526 4.336482 16 H 3.472326 2.184541 2.780410 4.094426 4.729091 17 H 2.131018 1.094961 2.158762 3.395596 4.218493 6 7 8 9 10 6 H 0.000000 7 H 1.763480 0.000000 8 H 3.984653 3.857292 0.000000 9 H 3.152220 2.376557 1.761183 0.000000 10 H 2.443695 2.795091 1.762210 1.765483 0.000000 11 H 2.537079 3.071975 4.250448 3.866803 3.553028 12 H 3.067157 2.504004 4.107104 3.245446 3.772250 13 C 3.608899 4.213731 2.731307 3.479884 2.782348 14 H 4.473968 4.978379 2.494602 3.741897 3.079097 15 H 3.200446 4.235682 3.138077 3.813011 2.628236 16 H 4.188501 4.786477 3.722658 4.338812 3.807196 17 H 3.900141 3.530283 2.447367 2.502350 3.059099 11 12 13 14 15 11 H 0.000000 12 H 1.740677 0.000000 13 C 2.497527 3.296956 0.000000 14 H 3.576675 4.173393 1.093500 0.000000 15 H 2.597435 3.778572 1.094991 1.766325 0.000000 16 H 2.391999 3.326484 1.093104 1.766993 1.766048 17 H 2.785718 2.242186 2.132279 2.488929 3.055122 16 17 16 H 0.000000 17 H 2.476693 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6384937 3.5446738 2.7453885 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6123090324 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.46D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000094 0.000085 -0.000057 Rot= 1.000000 -0.000013 0.000017 0.000012 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -197.825848220 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500798 -0.000343565 -0.001980983 2 6 -0.000974539 0.000831277 0.003641863 3 6 0.001072410 -0.001250554 -0.003548182 4 6 -0.000600086 0.000760777 0.001888261 5 1 -0.000000708 -0.000003692 0.000001662 6 1 -0.000000578 -0.000002074 0.000000871 7 1 -0.000002346 -0.000001785 0.000000864 8 1 -0.000001102 0.000002261 -0.000001203 9 1 -0.000001517 -0.000000018 -0.000000492 10 1 -0.000002747 0.000000116 -0.000000796 11 1 0.000002216 -0.000000376 0.000000445 12 1 0.000002204 -0.000002444 -0.000000102 13 6 0.000003357 0.000004102 0.000000048 14 1 0.000000602 0.000003107 -0.000000948 15 1 -0.000000022 0.000000368 -0.000000565 16 1 0.000002159 0.000000639 0.000000143 17 1 -0.000000098 0.000001859 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641863 RMS 0.000874532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001811439 RMS 0.000347320 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 88 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.88D-08 DEPred=-6.13D-08 R= 9.59D-01 Trust test= 9.59D-01 RLast= 5.22D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00283 0.00312 0.00384 0.01226 0.03643 Eigenvalues --- 0.03957 0.04188 0.04437 0.04566 0.04681 Eigenvalues --- 0.04779 0.04949 0.05062 0.05390 0.07760 Eigenvalues --- 0.10723 0.12042 0.12232 0.12374 0.12731 Eigenvalues --- 0.13165 0.14755 0.15092 0.15720 0.16318 Eigenvalues --- 0.17728 0.18360 0.23419 0.27906 0.28180 Eigenvalues --- 0.29101 0.31162 0.32741 0.33237 0.33597 Eigenvalues --- 0.33813 0.33934 0.34022 0.34232 0.34357 Eigenvalues --- 0.34609 0.34698 0.34941 0.357381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.00945524D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90795 0.08134 0.01070 Iteration 1 RMS(Cart)= 0.00003637 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89957 0.00000 0.00000 0.00000 0.00000 2.89957 R2 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R3 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R4 2.06510 0.00000 -0.00000 0.00000 -0.00000 2.06510 R5 2.95389 -0.00000 -0.00000 -0.00001 -0.00001 2.95389 R6 2.90177 -0.00000 0.00000 -0.00000 0.00000 2.90177 R7 2.06918 0.00000 -0.00000 0.00000 0.00000 2.06918 R8 2.89561 0.00000 0.00000 -0.00000 0.00000 2.89561 R9 2.06735 0.00000 -0.00000 0.00000 0.00000 2.06735 R10 2.06853 0.00000 0.00000 0.00000 0.00000 2.06853 R11 2.06521 -0.00000 -0.00000 -0.00000 -0.00000 2.06521 R12 2.06528 0.00000 -0.00000 0.00000 0.00000 2.06528 R13 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R14 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R15 2.06923 -0.00000 -0.00000 0.00000 -0.00000 2.06923 R16 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 A1 1.92142 0.00000 0.00000 -0.00000 0.00000 1.92142 A2 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A3 1.94943 0.00000 -0.00000 0.00000 0.00000 1.94943 A4 1.87420 -0.00000 -0.00000 0.00000 -0.00000 1.87420 A5 1.87536 -0.00000 -0.00000 -0.00000 -0.00000 1.87536 A6 1.88118 -0.00000 0.00000 -0.00000 -0.00000 1.88118 A7 2.00097 -0.00023 -0.00001 -0.00000 -0.00001 2.00096 A8 1.91428 0.00079 -0.00000 -0.00000 -0.00001 1.91427 A9 1.86923 -0.00058 0.00001 -0.00000 0.00001 1.86924 A10 1.93107 -0.00003 -0.00001 -0.00000 -0.00001 1.93106 A11 1.87273 0.00000 0.00001 0.00001 0.00002 1.87275 A12 1.86955 0.00001 -0.00000 0.00000 -0.00000 1.86955 A13 2.04894 0.00000 -0.00000 -0.00000 -0.00001 2.04894 A14 1.89618 0.00003 0.00001 0.00001 0.00002 1.89620 A15 1.89442 -0.00002 -0.00001 -0.00000 -0.00001 1.89441 A16 1.89520 -0.00071 0.00002 -0.00000 0.00002 1.89521 A17 1.87888 0.00071 -0.00002 0.00000 -0.00002 1.87886 A18 1.83911 -0.00000 0.00000 0.00000 0.00000 1.83911 A19 1.91993 0.00000 -0.00000 -0.00000 -0.00000 1.91993 A20 1.95871 0.00000 0.00001 -0.00000 0.00001 1.95872 A21 1.95579 -0.00000 -0.00001 0.00000 -0.00001 1.95578 A22 1.87170 -0.00000 0.00000 -0.00001 -0.00001 1.87170 A23 1.87472 0.00000 -0.00000 0.00001 0.00000 1.87472 A24 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87903 A25 1.94541 0.00000 0.00000 -0.00000 -0.00000 1.94541 A26 1.93423 -0.00000 0.00000 -0.00000 -0.00000 1.93422 A27 1.94255 0.00000 0.00000 0.00000 0.00000 1.94255 A28 1.87844 -0.00000 -0.00000 -0.00000 -0.00001 1.87843 A29 1.88184 -0.00000 -0.00001 0.00000 -0.00000 1.88183 A30 1.87850 0.00000 0.00001 0.00000 0.00001 1.87851 D1 -3.08676 0.00032 0.00004 -0.00001 0.00003 -3.08672 D2 1.01176 -0.00011 0.00006 -0.00000 0.00006 1.01182 D3 -1.01137 -0.00021 0.00005 0.00000 0.00005 -1.01132 D4 -1.00034 0.00032 0.00004 -0.00000 0.00003 -1.00030 D5 3.09818 -0.00011 0.00005 0.00000 0.00006 3.09824 D6 1.07505 -0.00021 0.00005 0.00000 0.00005 1.07510 D7 1.11452 0.00032 0.00004 -0.00001 0.00004 1.11456 D8 -1.07014 -0.00011 0.00006 -0.00000 0.00006 -1.07009 D9 -3.09328 -0.00021 0.00006 -0.00000 0.00006 -3.09322 D10 -0.20944 -0.00181 0.00000 0.00000 -0.00000 -0.20944 D11 -2.36707 -0.00087 -0.00003 -0.00000 -0.00003 -2.36711 D12 1.92476 -0.00087 -0.00003 -0.00001 -0.00004 1.92472 D13 1.96639 -0.00095 -0.00001 -0.00001 -0.00002 1.96637 D14 -0.19124 -0.00001 -0.00004 -0.00001 -0.00005 -0.19129 D15 -2.18260 -0.00000 -0.00005 -0.00001 -0.00006 -2.18266 D16 -2.28286 -0.00094 -0.00002 -0.00000 -0.00002 -2.28287 D17 1.84269 -0.00001 -0.00005 -0.00000 -0.00005 1.84264 D18 -0.14866 -0.00000 -0.00005 -0.00001 -0.00006 -0.14872 D19 -0.95920 0.00018 -0.00007 0.00001 -0.00006 -0.95926 D20 1.13248 0.00018 -0.00007 0.00000 -0.00007 1.13241 D21 -3.06084 0.00018 -0.00006 0.00000 -0.00006 -3.06089 D22 3.09962 -0.00009 -0.00005 0.00002 -0.00003 3.09959 D23 -1.09188 -0.00009 -0.00005 0.00001 -0.00004 -1.09193 D24 0.99799 -0.00009 -0.00005 0.00001 -0.00003 0.99795 D25 1.06372 -0.00009 -0.00006 0.00001 -0.00005 1.06367 D26 -3.12778 -0.00009 -0.00006 -0.00000 -0.00006 -3.12784 D27 -1.03791 -0.00009 -0.00005 0.00000 -0.00005 -1.03796 D28 -3.12683 0.00038 -0.00003 -0.00003 -0.00006 -3.12689 D29 -1.04454 0.00038 -0.00002 -0.00004 -0.00006 -1.04460 D30 1.07215 0.00038 -0.00002 -0.00004 -0.00006 1.07210 D31 -0.96869 -0.00019 -0.00000 -0.00002 -0.00002 -0.96872 D32 1.11360 -0.00019 0.00001 -0.00003 -0.00003 1.11357 D33 -3.05290 -0.00019 0.00001 -0.00003 -0.00002 -3.05292 D34 1.01419 -0.00018 -0.00000 -0.00002 -0.00002 1.01417 D35 3.09649 -0.00019 0.00001 -0.00003 -0.00003 3.09646 D36 -1.07001 -0.00018 0.00001 -0.00003 -0.00002 -1.07004 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-4.218627D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5631 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5355 -DE/DX = 0.0 ! ! R7 R(2,17) 1.095 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,11) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0916 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.095 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0894 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.2229 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6942 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3837 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4501 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7835 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6471 -DE/DX = -0.0002 ! ! A8 A(1,2,13) 109.6801 -DE/DX = 0.0008 ! ! A9 A(1,2,17) 107.0987 -DE/DX = -0.0006 ! ! A10 A(3,2,13) 110.6422 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.2996 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.1175 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.3957 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6433 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.5421 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.5867 -DE/DX = -0.0007 ! ! A17 A(4,3,12) 107.6517 -DE/DX = 0.0007 ! ! A18 A(11,3,12) 105.3734 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0038 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.2256 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0583 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2406 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4135 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6603 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4637 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.823 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2997 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6265 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8212 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6303 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.8582 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) 57.9697 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -57.9473 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -57.3151 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 177.5127 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 61.5958 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 63.8574 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -61.3148 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -177.2318 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -12.0 -DE/DX = -0.0018 ! ! D11 D(1,2,3,11) -135.6234 -DE/DX = -0.0009 ! ! D12 D(1,2,3,12) 110.2804 -DE/DX = -0.0009 ! ! D13 D(13,2,3,4) 112.6661 -DE/DX = -0.0009 ! ! D14 D(13,2,3,11) -10.9572 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -125.0535 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -130.798 -DE/DX = -0.0009 ! ! D17 D(17,2,3,11) 105.5786 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -8.5177 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -54.9583 -DE/DX = 0.0002 ! ! D20 D(1,2,13,15) 64.8862 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -175.3731 -DE/DX = 0.0002 ! ! D22 D(3,2,13,14) 177.5953 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -62.5602 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 57.1805 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 60.9468 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -179.2087 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -59.468 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -179.1541 -DE/DX = 0.0004 ! ! D29 D(2,3,4,6) -59.8475 -DE/DX = 0.0004 ! ! D30 D(2,3,4,7) 61.4298 -DE/DX = 0.0004 ! ! D31 D(11,3,4,5) -55.5021 -DE/DX = -0.0002 ! ! D32 D(11,3,4,6) 63.8045 -DE/DX = -0.0002 ! ! D33 D(11,3,4,7) -174.9182 -DE/DX = -0.0002 ! ! D34 D(12,3,4,5) 58.1089 -DE/DX = -0.0002 ! ! D35 D(12,3,4,6) 177.4155 -DE/DX = -0.0002 ! ! D36 D(12,3,4,7) -61.3072 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00926558 RMS(Int)= 0.00630234 Iteration 2 RMS(Cart)= 0.00005237 RMS(Int)= 0.00630226 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00630226 Iteration 1 RMS(Cart)= 0.00618325 RMS(Int)= 0.00421122 Iteration 2 RMS(Cart)= 0.00412802 RMS(Int)= 0.00465464 Iteration 3 RMS(Cart)= 0.00275654 RMS(Int)= 0.00535494 Iteration 4 RMS(Cart)= 0.00184102 RMS(Int)= 0.00594271 Iteration 5 RMS(Cart)= 0.00122971 RMS(Int)= 0.00637385 Iteration 6 RMS(Cart)= 0.00082146 RMS(Int)= 0.00667562 Iteration 7 RMS(Cart)= 0.00054877 RMS(Int)= 0.00688252 Iteration 8 RMS(Cart)= 0.00036662 RMS(Int)= 0.00702289 Iteration 9 RMS(Cart)= 0.00024493 RMS(Int)= 0.00711756 Iteration 10 RMS(Cart)= 0.00016364 RMS(Int)= 0.00718120 Iteration 11 RMS(Cart)= 0.00010933 RMS(Int)= 0.00722389 Iteration 12 RMS(Cart)= 0.00007304 RMS(Int)= 0.00725248 Iteration 13 RMS(Cart)= 0.00004880 RMS(Int)= 0.00727162 Iteration 14 RMS(Cart)= 0.00003261 RMS(Int)= 0.00728441 Iteration 15 RMS(Cart)= 0.00002178 RMS(Int)= 0.00729297 Iteration 16 RMS(Cart)= 0.00001455 RMS(Int)= 0.00729869 Iteration 17 RMS(Cart)= 0.00000972 RMS(Int)= 0.00730252 Iteration 18 RMS(Cart)= 0.00000650 RMS(Int)= 0.00730507 Iteration 19 RMS(Cart)= 0.00000434 RMS(Int)= 0.00730678 Iteration 20 RMS(Cart)= 0.00000290 RMS(Int)= 0.00730792 Iteration 21 RMS(Cart)= 0.00000194 RMS(Int)= 0.00730868 Iteration 22 RMS(Cart)= 0.00000129 RMS(Int)= 0.00730919 Iteration 23 RMS(Cart)= 0.00000086 RMS(Int)= 0.00730953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170354 -1.557792 0.906481 2 6 0 0.147235 -0.071642 0.694479 3 6 0 1.617989 0.345948 1.019949 4 6 0 2.517632 -0.702427 1.682989 5 1 0 3.512957 -0.285465 1.855693 6 1 0 2.129727 -1.026795 2.651932 7 1 0 2.639153 -1.591001 1.060610 8 1 0 -1.202997 -1.766316 0.615032 9 1 0 0.474631 -2.207319 0.310117 10 1 0 -0.060344 -1.848975 1.954047 11 1 0 1.596075 1.259036 1.622144 12 1 0 2.115954 0.625671 0.086137 13 6 0 -0.846967 0.748359 1.529418 14 1 0 -1.881576 0.493536 1.283614 15 1 0 -0.704482 0.561140 2.598842 16 1 0 -0.717425 1.820597 1.360882 17 1 0 -0.035778 0.173825 -0.356812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534422 0.000000 3 C 2.614435 1.563147 0.000000 4 C 2.925728 2.644584 1.532341 0.000000 5 H 4.010811 3.566823 2.165192 1.092866 0.000000 6 H 2.935802 2.945202 2.193095 1.092948 1.759799 7 H 2.813928 2.941455 2.190022 1.091645 1.760715 8 H 1.093059 2.168262 3.547334 4.014409 5.096311 9 H 1.092494 2.194548 2.886226 2.885019 3.913280 10 H 1.092833 2.188268 2.916681 2.834433 3.901631 11 H 3.401024 2.174949 1.094007 2.168019 2.472745 12 H 3.266142 2.175357 1.094632 2.115450 2.431690 13 C 2.482778 1.535566 2.549020 3.667273 4.492682 14 H 2.697861 2.186912 3.512586 4.576337 5.480430 15 H 2.763919 2.180008 2.816573 3.580141 4.365296 16 H 3.452430 2.184558 2.782981 4.115215 4.751470 17 H 2.147678 1.094971 2.158713 3.383565 4.207095 6 7 8 9 10 6 H 0.000000 7 H 1.763562 0.000000 8 H 3.975287 3.871872 0.000000 9 H 3.101142 2.372392 1.761219 0.000000 10 H 2.441196 2.855182 1.762229 1.765536 0.000000 11 H 2.563254 3.086429 4.242857 3.872295 3.537459 12 H 3.051908 2.477291 4.125139 3.281759 3.788039 13 C 3.643064 4.224384 2.699342 3.459675 2.746858 14 H 4.502694 4.983173 2.452428 3.714031 3.041994 15 H 3.249169 4.263539 3.098559 3.780600 2.576689 16 H 4.228561 4.795391 3.695675 4.330036 3.774832 17 H 3.896594 3.504133 2.463947 2.524908 3.071221 11 12 13 14 15 11 H 0.000000 12 H 1.740904 0.000000 13 C 2.497567 3.298032 0.000000 14 H 3.576961 4.175124 1.093513 0.000000 15 H 2.594910 3.777924 1.094997 1.766336 0.000000 16 H 2.394971 3.328792 1.093106 1.767005 1.766053 17 H 2.785120 2.242837 2.132131 2.490017 3.055007 16 17 16 H 0.000000 17 H 2.475272 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7315497 3.5258620 2.7357460 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6557772612 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.39D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000027 -0.002082 0.000849 Rot= 1.000000 0.000740 -0.000398 0.000085 Ang= 0.10 deg. 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. SCF Done: E(RB3LYP) = -197.825193439 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002713175 -0.001614512 -0.004976828 2 6 -0.003385520 0.001110697 0.007163438 3 6 0.002148873 -0.003086065 -0.007093891 4 6 -0.001380654 0.001664951 0.004813274 5 1 0.000012298 -0.000016534 0.000018509 6 1 0.000329556 -0.000306127 0.000116488 7 1 -0.000314749 0.000331913 -0.000235812 8 1 0.000161173 0.000082407 -0.000045666 9 1 -0.000168387 -0.000555792 0.000117970 10 1 0.000134582 0.000404571 -0.000091958 11 1 0.001149829 -0.001313972 0.001352522 12 1 -0.001484343 0.001707143 -0.000686674 13 6 0.000426751 0.002999461 -0.000474931 14 1 0.000150874 0.000076021 -0.000080985 15 1 0.000119204 -0.000034828 -0.000133252 16 1 -0.000274374 0.000365248 0.000256706 17 1 -0.000338288 -0.001814581 -0.000018910 ------------------------------------------------------------------- Cartesian Forces: Max 0.007163438 RMS 0.002056731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004759160 RMS 0.001114672 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 89 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00312 0.00384 0.01224 0.03652 Eigenvalues --- 0.03939 0.04173 0.04440 0.04567 0.04681 Eigenvalues --- 0.04777 0.04951 0.05061 0.05394 0.07761 Eigenvalues --- 0.10730 0.12043 0.12235 0.12375 0.12741 Eigenvalues --- 0.13164 0.14751 0.15095 0.15721 0.16320 Eigenvalues --- 0.17727 0.18363 0.23397 0.27910 0.28174 Eigenvalues --- 0.29112 0.31162 0.32741 0.33237 0.33594 Eigenvalues --- 0.33814 0.33927 0.34023 0.34229 0.34357 Eigenvalues --- 0.34610 0.34698 0.34946 0.357431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.74444663D-04 EMin= 2.82795364D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02583223 RMS(Int)= 0.00042393 Iteration 2 RMS(Cart)= 0.00050359 RMS(Int)= 0.00009815 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009815 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89964 0.00036 0.00000 0.00010 0.00010 2.89974 R2 2.06558 -0.00016 0.00000 0.00001 0.00001 2.06559 R3 2.06451 0.00017 0.00000 -0.00056 -0.00056 2.06395 R4 2.06516 -0.00018 0.00000 0.00027 0.00027 2.06543 R5 2.95392 -0.00019 0.00000 0.00239 0.00239 2.95631 R6 2.90180 0.00131 0.00000 -0.00080 -0.00080 2.90100 R7 2.06919 -0.00033 0.00000 0.00013 0.00013 2.06932 R8 2.89570 0.00009 0.00000 -0.00007 -0.00007 2.89564 R9 2.06737 -0.00037 0.00000 0.00009 0.00009 2.06746 R10 2.06855 0.00035 0.00000 -0.00046 -0.00046 2.06810 R11 2.06522 0.00001 0.00000 0.00003 0.00003 2.06524 R12 2.06537 0.00008 0.00000 -0.00052 -0.00052 2.06485 R13 2.06291 -0.00017 0.00000 0.00017 0.00017 2.06308 R14 2.06644 -0.00014 0.00000 -0.00003 -0.00003 2.06641 R15 2.06924 -0.00011 0.00000 0.00001 0.00001 2.06926 R16 2.06567 0.00028 0.00000 0.00003 0.00003 2.06570 A1 1.92140 -0.00014 0.00000 -0.00055 -0.00055 1.92085 A2 1.95867 0.00096 0.00000 0.00033 0.00033 1.95900 A3 1.94945 -0.00072 0.00000 0.00064 0.00064 1.95010 A4 1.87421 -0.00030 0.00000 0.00010 0.00010 1.87431 A5 1.87534 0.00030 0.00000 -0.00054 -0.00054 1.87480 A6 1.88118 -0.00011 0.00000 -0.00004 -0.00004 1.88114 A7 2.00945 -0.00176 0.00000 -0.00625 -0.00653 2.00292 A8 1.88396 0.00476 0.00000 0.03196 0.03203 1.91599 A9 1.89145 -0.00208 0.00000 -0.02534 -0.02540 1.86605 A10 1.93190 -0.00181 0.00000 -0.00086 -0.00095 1.93095 A11 1.87264 0.00137 0.00000 0.00026 0.00007 1.87271 A12 1.86933 -0.00052 0.00000 -0.00069 -0.00046 1.86886 A13 2.04848 0.00023 0.00000 0.00208 0.00185 2.05033 A14 1.89519 0.00122 0.00000 0.00105 0.00082 1.89601 A15 1.89512 -0.00136 0.00000 -0.00003 -0.00030 1.89482 A16 1.92262 -0.00284 0.00000 -0.03100 -0.03095 1.89166 A17 1.85134 0.00279 0.00000 0.02955 0.02956 1.88090 A18 1.83943 -0.00004 0.00000 -0.00083 -0.00056 1.83887 A19 1.91990 0.00004 0.00000 -0.00021 -0.00021 1.91969 A20 1.95873 0.00081 0.00000 -0.00042 -0.00042 1.95831 A21 1.95579 -0.00086 0.00000 0.00070 0.00070 1.95649 A22 1.87169 -0.00027 0.00000 0.00036 0.00036 1.87205 A23 1.87472 0.00026 0.00000 -0.00043 -0.00043 1.87429 A24 1.87903 0.00001 0.00000 -0.00001 -0.00001 1.87902 A25 1.94541 -0.00015 0.00000 0.00010 0.00010 1.94551 A26 1.93423 -0.00030 0.00000 -0.00067 -0.00067 1.93356 A27 1.94255 0.00069 0.00000 0.00007 0.00007 1.94262 A28 1.87843 0.00016 0.00000 0.00056 0.00056 1.87899 A29 1.88184 -0.00024 0.00000 0.00003 0.00003 1.88186 A30 1.87850 -0.00018 0.00000 -0.00006 -0.00006 1.87844 D1 -3.09939 0.00024 0.00000 0.01085 0.01079 -3.08860 D2 1.01605 0.00012 0.00000 -0.00874 -0.00885 1.00719 D3 -1.00290 -0.00069 0.00000 -0.01153 -0.01136 -1.01427 D4 -1.01297 0.00040 0.00000 0.01083 0.01076 -1.00220 D5 3.10247 0.00028 0.00000 -0.00877 -0.00888 3.09359 D6 1.08352 -0.00053 0.00000 -0.01156 -0.01139 1.07213 D7 1.10191 0.00042 0.00000 0.01148 0.01142 1.11333 D8 -1.06584 0.00030 0.00000 -0.00812 -0.00822 -1.07406 D9 -3.08479 -0.00051 0.00000 -0.01091 -0.01074 -3.09553 D10 -0.13963 -0.00442 0.00000 0.00000 0.00001 -0.13962 D11 -2.33342 -0.00177 0.00000 0.04000 0.04005 -2.29337 D12 1.95819 -0.00165 0.00000 0.04045 0.04044 1.99863 D13 2.00270 -0.00083 0.00000 0.03730 0.03723 2.03994 D14 -0.19109 0.00182 0.00000 0.07731 0.07727 -0.11382 D15 -2.18266 0.00194 0.00000 0.07775 0.07766 -2.10500 D16 -2.24642 -0.00163 0.00000 0.03617 0.03621 -2.21021 D17 1.84297 0.00102 0.00000 0.07617 0.07625 1.91922 D18 -0.14860 0.00114 0.00000 0.07662 0.07664 -0.07196 D19 -0.96631 0.00011 0.00000 0.00331 0.00334 -0.96298 D20 1.12537 0.00001 0.00000 0.00364 0.00366 1.12903 D21 -3.06795 0.00004 0.00000 0.00316 0.00318 -3.06477 D22 3.10320 0.00018 0.00000 -0.01099 -0.01108 3.09212 D23 -1.08831 0.00009 0.00000 -0.01066 -0.01075 -1.09906 D24 1.00156 0.00012 0.00000 -0.01114 -0.01123 0.99033 D25 1.06709 -0.00018 0.00000 -0.01045 -0.01038 1.05670 D26 -3.12442 -0.00028 0.00000 -0.01012 -0.01006 -3.13448 D27 -1.03455 -0.00025 0.00000 -0.01060 -0.01054 -1.04509 D28 -3.14137 0.00027 0.00000 0.01247 0.01248 -3.12889 D29 -1.05910 0.00048 0.00000 0.01250 0.01251 -1.04658 D30 1.05762 0.00046 0.00000 0.01269 0.01270 1.07033 D31 -0.96119 -0.00038 0.00000 -0.01190 -0.01175 -0.97294 D32 1.12108 -0.00016 0.00000 -0.01186 -0.01171 1.10937 D33 -3.04539 -0.00018 0.00000 -0.01167 -0.01152 -3.05690 D34 1.02112 -0.00030 0.00000 -0.01203 -0.01219 1.00893 D35 3.10340 -0.00009 0.00000 -0.01199 -0.01215 3.09124 D36 -1.06307 -0.00010 0.00000 -0.01180 -0.01196 -1.07503 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.090661 0.001800 NO RMS Displacement 0.025816 0.001200 NO Predicted change in Energy=-3.494710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164004 -1.568148 0.913360 2 6 0 0.138872 -0.077856 0.708647 3 6 0 1.612446 0.340846 1.025910 4 6 0 2.522084 -0.709085 1.672569 5 1 0 3.513442 -0.285291 1.851432 6 1 0 2.137253 -1.051629 2.636158 7 1 0 2.652411 -1.587075 1.036937 8 1 0 -1.194282 -1.785083 0.619673 9 1 0 0.487730 -2.208485 0.314943 10 1 0 -0.052939 -1.863680 1.959747 11 1 0 1.593658 1.224922 1.670120 12 1 0 2.089072 0.669095 0.097055 13 6 0 -0.851014 0.769649 1.520138 14 1 0 -1.886865 0.522434 1.271883 15 1 0 -0.717524 0.601310 2.593858 16 1 0 -0.707432 1.836849 1.332031 17 1 0 -0.041475 0.141607 -0.348905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534475 0.000000 3 C 2.610115 1.564413 0.000000 4 C 2.920523 2.647130 1.532306 0.000000 5 H 4.006159 3.568853 2.165022 1.092879 0.000000 6 H 2.920720 2.942288 2.192557 1.092673 1.759820 7 H 2.819188 2.950152 2.190554 1.091733 1.760517 8 H 1.093063 2.167912 3.544337 4.009706 5.092080 9 H 1.092195 2.194603 2.875681 2.868788 3.900565 10 H 1.092978 2.188883 2.916418 2.836601 3.901554 11 H 3.385750 2.176709 1.094053 2.145312 2.449325 12 H 3.278409 2.176066 1.094391 2.137551 2.453064 13 C 2.511068 1.535141 2.548876 3.686147 4.502348 14 H 2.732641 2.186594 3.512642 4.595217 5.491049 15 H 2.799465 2.179151 2.820472 3.613996 4.386152 16 H 3.473415 2.184247 2.777332 4.126441 4.752792 17 H 2.128754 1.095037 2.159923 3.373702 4.202518 6 7 8 9 10 6 H 0.000000 7 H 1.763405 0.000000 8 H 3.962738 3.874321 0.000000 9 H 3.073643 2.365009 1.761049 0.000000 10 H 2.431851 2.871760 1.761999 1.765387 0.000000 11 H 2.532076 3.070702 4.235113 3.853293 3.512069 12 H 3.067614 2.508193 4.132377 3.300339 3.804311 13 C 3.673186 4.249896 2.730445 3.480519 2.786504 14 H 4.531275 5.011014 2.495934 3.743308 3.087068 15 H 3.299053 4.309233 3.133620 3.813271 2.630579 16 H 4.258672 4.806130 3.723288 4.339079 3.810027 17 H 3.883461 3.487968 2.445250 2.498737 3.057971 11 12 13 14 15 11 H 0.000000 12 H 1.740377 0.000000 13 C 2.491222 3.267933 0.000000 14 H 3.572971 4.148470 1.093496 0.000000 15 H 2.565881 3.757073 1.095003 1.766691 0.000000 16 H 2.404947 3.272499 1.093122 1.767022 1.766031 17 H 2.814905 2.239722 2.131459 2.485448 3.054214 16 17 16 H 0.000000 17 H 2.478486 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7092664 3.5259305 2.7171220 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4879615188 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.37D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.003544 -0.004877 0.001971 Rot= 0.999999 0.000967 -0.000526 0.000430 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825544166 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352957 -0.000264959 -0.001314933 2 6 -0.000634022 0.000547465 0.002604971 3 6 0.000688348 -0.000871178 -0.002557974 4 6 -0.000386537 0.000451364 0.001319529 5 1 0.000002997 -0.000004601 -0.000008759 6 1 0.000000691 0.000001408 -0.000017233 7 1 0.000016956 -0.000013890 -0.000006090 8 1 -0.000009212 0.000005524 -0.000000380 9 1 -0.000005619 0.000010033 -0.000002783 10 1 -0.000009662 0.000002385 -0.000000783 11 1 -0.000042943 -0.000024436 0.000070224 12 1 -0.000045179 0.000107526 0.000005995 13 6 0.000023970 0.000051928 -0.000034590 14 1 0.000000308 0.000017026 -0.000014992 15 1 -0.000010627 0.000005555 -0.000015820 16 1 0.000004680 0.000020110 0.000004084 17 1 0.000052894 -0.000041259 -0.000030465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604971 RMS 0.000615411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200523 RMS 0.000232220 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 89 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.51D-04 DEPred=-3.49D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.0735D+00 5.7071D-01 Trust test= 1.00D+00 RLast= 1.90D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00312 0.00384 0.01211 0.03641 Eigenvalues --- 0.03957 0.04191 0.04436 0.04566 0.04680 Eigenvalues --- 0.04779 0.04950 0.05061 0.05390 0.07763 Eigenvalues --- 0.10753 0.12043 0.12232 0.12374 0.12733 Eigenvalues --- 0.13164 0.14753 0.15084 0.15720 0.16359 Eigenvalues --- 0.17722 0.18403 0.23353 0.27903 0.28174 Eigenvalues --- 0.29129 0.31162 0.32742 0.33236 0.33599 Eigenvalues --- 0.33813 0.33936 0.34022 0.34233 0.34355 Eigenvalues --- 0.34608 0.34697 0.34943 0.357381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16868325D-06 EMin= 2.82706430D-03 Quartic linear search produced a step of 0.04626. Iteration 1 RMS(Cart)= 0.00196418 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89974 0.00000 0.00000 -0.00006 -0.00005 2.89968 R2 2.06559 0.00001 0.00000 0.00003 0.00003 2.06562 R3 2.06395 -0.00001 -0.00003 -0.00004 -0.00006 2.06389 R4 2.06543 -0.00000 0.00001 0.00005 0.00006 2.06549 R5 2.95631 -0.00011 0.00011 -0.00050 -0.00039 2.95593 R6 2.90100 0.00001 -0.00004 -0.00023 -0.00026 2.90073 R7 2.06932 0.00001 0.00001 0.00015 0.00015 2.06947 R8 2.89564 0.00002 -0.00000 -0.00001 -0.00001 2.89563 R9 2.06746 0.00002 0.00000 0.00017 0.00017 2.06763 R10 2.06810 0.00001 -0.00002 -0.00007 -0.00009 2.06801 R11 2.06524 0.00000 0.00000 -0.00000 0.00000 2.06524 R12 2.06485 -0.00002 -0.00002 -0.00005 -0.00008 2.06478 R13 2.06308 0.00002 0.00001 0.00011 0.00012 2.06319 R14 2.06641 0.00000 -0.00000 0.00001 0.00000 2.06641 R15 2.06926 -0.00002 0.00000 -0.00003 -0.00002 2.06923 R16 2.06570 0.00002 0.00000 0.00004 0.00004 2.06574 A1 1.92085 -0.00001 -0.00003 -0.00001 -0.00004 1.92081 A2 1.95900 -0.00001 0.00002 -0.00036 -0.00035 1.95866 A3 1.95010 0.00000 0.00003 0.00024 0.00027 1.95037 A4 1.87431 0.00001 0.00000 0.00012 0.00012 1.87443 A5 1.87480 -0.00000 -0.00003 -0.00006 -0.00008 1.87472 A6 1.88114 0.00001 -0.00000 0.00008 0.00008 1.88121 A7 2.00292 -0.00010 -0.00030 0.00077 0.00046 2.00338 A8 1.91599 0.00056 0.00148 -0.00008 0.00140 1.91739 A9 1.86605 -0.00040 -0.00117 -0.00012 -0.00130 1.86475 A10 1.93095 -0.00006 -0.00004 0.00054 0.00049 1.93144 A11 1.87271 -0.00003 0.00000 -0.00104 -0.00105 1.87166 A12 1.86886 0.00001 -0.00002 -0.00018 -0.00019 1.86867 A13 2.05033 0.00011 0.00009 0.00038 0.00045 2.05078 A14 1.89601 -0.00005 0.00004 -0.00120 -0.00117 1.89484 A15 1.89482 -0.00006 -0.00001 0.00060 0.00057 1.89538 A16 1.89166 -0.00049 -0.00143 -0.00002 -0.00145 1.89021 A17 1.88090 0.00048 0.00137 0.00038 0.00174 1.88265 A18 1.83887 0.00001 -0.00003 -0.00018 -0.00019 1.83867 A19 1.91969 -0.00001 -0.00001 0.00001 0.00001 1.91970 A20 1.95831 -0.00000 -0.00002 -0.00035 -0.00037 1.95794 A21 1.95649 0.00002 0.00003 0.00034 0.00037 1.95686 A22 1.87205 0.00001 0.00002 0.00014 0.00015 1.87220 A23 1.87429 -0.00001 -0.00002 -0.00012 -0.00014 1.87416 A24 1.87902 -0.00000 -0.00000 -0.00002 -0.00002 1.87901 A25 1.94551 -0.00000 0.00000 -0.00007 -0.00006 1.94544 A26 1.93356 0.00001 -0.00003 0.00031 0.00028 1.93383 A27 1.94262 0.00000 0.00000 -0.00015 -0.00015 1.94247 A28 1.87899 -0.00000 0.00003 0.00003 0.00005 1.87905 A29 1.88186 -0.00001 0.00000 -0.00009 -0.00008 1.88178 A30 1.87844 -0.00001 -0.00000 -0.00003 -0.00003 1.87841 D1 -3.08860 0.00022 0.00050 0.00003 0.00053 -3.08807 D2 1.00719 -0.00007 -0.00041 -0.00123 -0.00164 1.00555 D3 -1.01427 -0.00015 -0.00053 -0.00090 -0.00142 -1.01568 D4 -1.00220 0.00022 0.00050 -0.00006 0.00043 -1.00177 D5 3.09359 -0.00007 -0.00041 -0.00132 -0.00174 3.09185 D6 1.07213 -0.00015 -0.00053 -0.00099 -0.00151 1.07061 D7 1.11333 0.00023 0.00053 -0.00005 0.00048 1.11380 D8 -1.07406 -0.00007 -0.00038 -0.00130 -0.00169 -1.07575 D9 -3.09553 -0.00015 -0.00050 -0.00098 -0.00147 -3.09699 D10 -0.13962 -0.00120 0.00000 0.00000 -0.00000 -0.13962 D11 -2.29337 -0.00057 0.00185 0.00075 0.00261 -2.29077 D12 1.99863 -0.00052 0.00187 0.00128 0.00315 2.00178 D13 2.03994 -0.00058 0.00172 0.00094 0.00266 2.04260 D14 -0.11382 0.00005 0.00357 0.00170 0.00527 -0.10855 D15 -2.10500 0.00010 0.00359 0.00222 0.00581 -2.09919 D16 -2.21021 -0.00061 0.00167 0.00041 0.00209 -2.20813 D17 1.91922 0.00002 0.00353 0.00116 0.00470 1.92391 D18 -0.07196 0.00006 0.00355 0.00169 0.00523 -0.06673 D19 -0.96298 0.00013 0.00015 -0.00162 -0.00147 -0.96444 D20 1.12903 0.00014 0.00017 -0.00143 -0.00126 1.12777 D21 -3.06477 0.00014 0.00015 -0.00136 -0.00121 -3.06598 D22 3.09212 -0.00011 -0.00051 -0.00298 -0.00349 3.08863 D23 -1.09906 -0.00010 -0.00050 -0.00278 -0.00328 -1.10234 D24 0.99033 -0.00010 -0.00052 -0.00271 -0.00324 0.98709 D25 1.05670 -0.00005 -0.00048 -0.00191 -0.00239 1.05431 D26 -3.13448 -0.00005 -0.00047 -0.00172 -0.00218 -3.13666 D27 -1.04509 -0.00004 -0.00049 -0.00165 -0.00214 -1.04722 D28 -3.12889 0.00027 0.00058 0.00070 0.00128 -3.12761 D29 -1.04658 0.00027 0.00058 0.00066 0.00124 -1.04535 D30 1.07033 0.00028 0.00059 0.00062 0.00121 1.07154 D31 -0.97294 -0.00014 -0.00054 -0.00065 -0.00118 -0.97412 D32 1.10937 -0.00014 -0.00054 -0.00069 -0.00123 1.10814 D33 -3.05690 -0.00013 -0.00053 -0.00073 -0.00125 -3.05816 D34 1.00893 -0.00013 -0.00056 -0.00068 -0.00125 1.00768 D35 3.09124 -0.00013 -0.00056 -0.00072 -0.00129 3.08995 D36 -1.07503 -0.00012 -0.00055 -0.00076 -0.00132 -1.07635 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005668 0.001800 NO RMS Displacement 0.001963 0.001200 NO Predicted change in Energy=-1.257963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164365 -1.568849 0.914312 2 6 0 0.138676 -0.078561 0.710021 3 6 0 1.612249 0.340291 1.026079 4 6 0 2.523195 -0.709200 1.671597 5 1 0 3.514090 -0.284433 1.850725 6 1 0 2.138621 -1.052817 2.634860 7 1 0 2.654638 -1.586676 1.035378 8 1 0 -1.194782 -1.785490 0.620834 9 1 0 0.487186 -2.208755 0.315298 10 1 0 -0.053071 -1.865052 1.960517 11 1 0 1.592549 1.222616 1.672810 12 1 0 2.087500 0.672095 0.097838 13 6 0 -0.851279 0.770587 1.519442 14 1 0 -1.887034 0.525219 1.268954 15 1 0 -0.720419 0.602276 2.593476 16 1 0 -0.705418 1.837516 1.331427 17 1 0 -0.040904 0.139614 -0.348013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534447 0.000000 3 C 2.610300 1.564208 0.000000 4 C 2.921551 2.647313 1.532301 0.000000 5 H 4.007197 3.568895 2.165022 1.092880 0.000000 6 H 2.920671 2.941761 2.192258 1.092632 1.759885 7 H 2.821658 2.951327 2.190859 1.091795 1.760479 8 H 1.093079 2.167872 3.544375 4.010718 5.093062 9 H 1.092161 2.194309 2.875519 2.869416 3.901628 10 H 1.093008 2.189077 2.917191 2.838418 3.903209 11 H 3.384427 2.175723 1.094143 2.144299 2.448504 12 H 3.280146 2.176274 1.094344 2.138814 2.454123 13 C 2.512169 1.535001 2.549026 3.687818 4.503250 14 H 2.734681 2.186426 3.512573 4.597394 5.492370 15 H 2.800459 2.179217 2.822537 3.618130 4.389646 16 H 3.474197 2.184031 2.776059 4.126188 4.751483 17 H 2.127805 1.095118 2.159007 3.372523 4.201457 6 7 8 9 10 6 H 0.000000 7 H 1.763412 0.000000 8 H 3.962913 3.876778 0.000000 9 H 3.073076 2.367139 1.761114 0.000000 10 H 2.432689 2.874902 1.761984 1.765433 0.000000 11 H 2.530086 3.070257 4.233742 3.852139 3.510632 12 H 3.068292 2.510513 4.133597 3.302664 3.806407 13 C 3.675386 4.252348 2.731121 3.481082 2.788957 14 H 4.534511 5.014125 2.497728 3.744462 3.091129 15 H 3.303809 4.313953 3.133331 3.814486 2.633192 16 H 4.259287 4.806528 3.724324 4.339024 3.811866 17 H 3.881977 3.487090 2.444611 2.496737 3.057474 11 12 13 14 15 11 H 0.000000 12 H 1.740284 0.000000 13 C 2.490010 3.266050 0.000000 14 H 3.571689 4.146084 1.093498 0.000000 15 H 2.565593 3.757326 1.094990 1.766717 0.000000 16 H 2.403185 3.268079 1.093143 1.766987 1.766016 17 H 2.815099 2.238844 2.131249 2.484244 3.054203 16 17 16 H 0.000000 17 H 2.478904 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7096351 3.5248537 2.7153584 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.4750008929 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.37D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000340 -0.000699 0.000284 Rot= 1.000000 0.000109 -0.000085 0.000020 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.825545423 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307335 -0.000217791 -0.001136188 2 6 -0.000584317 0.000483043 0.002108039 3 6 0.000623799 -0.000653205 -0.002084047 4 6 -0.000354593 0.000375660 0.001124194 5 1 -0.000001132 -0.000003950 -0.000001114 6 1 -0.000000947 -0.000001821 -0.000004642 7 1 0.000003443 -0.000000385 0.000001428 8 1 0.000001252 0.000002665 -0.000002218 9 1 0.000003366 -0.000001423 -0.000001538 10 1 -0.000006350 -0.000001087 -0.000003087 11 1 0.000006538 0.000004655 0.000004214 12 1 0.000000929 -0.000001351 -0.000000477 13 6 0.000002855 0.000007126 -0.000002029 14 1 0.000000690 0.000003818 -0.000000362 15 1 0.000000154 0.000000846 -0.000001323 16 1 0.000000987 0.000000485 -0.000000527 17 1 -0.000004008 0.000002716 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108039 RMS 0.000507617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048208 RMS 0.000201026 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 89 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-06 DEPred=-1.26D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 1.0735D+00 4.6066D-02 Trust test= 9.99D-01 RLast= 1.54D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00287 0.00314 0.00383 0.01191 0.03636 Eigenvalues --- 0.03956 0.04195 0.04439 0.04569 0.04679 Eigenvalues --- 0.04779 0.04955 0.05055 0.05387 0.07773 Eigenvalues --- 0.10755 0.12043 0.12231 0.12375 0.12716 Eigenvalues --- 0.13163 0.14746 0.15086 0.15720 0.16358 Eigenvalues --- 0.17730 0.18409 0.23344 0.27897 0.28162 Eigenvalues --- 0.29143 0.31169 0.32741 0.33241 0.33601 Eigenvalues --- 0.33813 0.33936 0.34020 0.34232 0.34352 Eigenvalues --- 0.34608 0.34696 0.34936 0.357381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.01763424D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96813 0.03187 Iteration 1 RMS(Cart)= 0.00017913 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89968 0.00000 0.00000 0.00001 0.00001 2.89969 R2 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R3 2.06389 0.00000 0.00000 0.00001 0.00001 2.06389 R4 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R5 2.95593 -0.00001 0.00001 -0.00004 -0.00003 2.95590 R6 2.90073 0.00000 0.00001 -0.00000 0.00000 2.90074 R7 2.06947 0.00000 -0.00000 0.00001 0.00000 2.06948 R8 2.89563 0.00000 0.00000 0.00001 0.00001 2.89564 R9 2.06763 0.00001 -0.00001 0.00003 0.00002 2.06765 R10 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R11 2.06524 -0.00000 -0.00000 -0.00000 -0.00000 2.06524 R12 2.06478 -0.00001 0.00000 -0.00002 -0.00002 2.06476 R13 2.06319 -0.00000 -0.00000 0.00000 -0.00000 2.06319 R14 2.06641 -0.00000 -0.00000 0.00000 0.00000 2.06641 R15 2.06923 -0.00000 0.00000 -0.00000 -0.00000 2.06923 R16 2.06574 -0.00000 -0.00000 -0.00000 -0.00001 2.06574 A1 1.92081 -0.00000 0.00000 -0.00000 -0.00000 1.92081 A2 1.95866 -0.00000 0.00001 -0.00003 -0.00001 1.95864 A3 1.95037 0.00000 -0.00001 0.00004 0.00003 1.95040 A4 1.87443 0.00000 -0.00000 0.00001 0.00000 1.87444 A5 1.87472 -0.00000 0.00000 -0.00002 -0.00002 1.87471 A6 1.88121 -0.00000 -0.00000 0.00000 -0.00000 1.88121 A7 2.00338 -0.00014 -0.00001 -0.00003 -0.00004 2.00333 A8 1.91739 0.00046 -0.00004 0.00010 0.00005 1.91745 A9 1.86475 -0.00034 0.00004 -0.00006 -0.00001 1.86473 A10 1.93144 -0.00002 -0.00002 0.00001 -0.00001 1.93143 A11 1.87166 0.00000 0.00003 0.00001 0.00004 1.87171 A12 1.86867 0.00000 0.00001 -0.00004 -0.00003 1.86864 A13 2.05078 -0.00000 -0.00001 0.00001 -0.00000 2.05078 A14 1.89484 0.00002 0.00004 0.00002 0.00005 1.89490 A15 1.89538 -0.00001 -0.00002 0.00000 -0.00002 1.89537 A16 1.89021 -0.00041 0.00005 -0.00007 -0.00002 1.89019 A17 1.88265 0.00041 -0.00006 0.00005 -0.00000 1.88264 A18 1.83867 -0.00000 0.00001 -0.00002 -0.00002 1.83866 A19 1.91970 -0.00000 -0.00000 -0.00003 -0.00003 1.91967 A20 1.95794 0.00000 0.00001 0.00000 0.00002 1.95796 A21 1.95686 0.00000 -0.00001 0.00003 0.00002 1.95688 A22 1.87220 0.00000 -0.00000 0.00003 0.00002 1.87222 A23 1.87416 -0.00000 0.00000 -0.00005 -0.00004 1.87411 A24 1.87901 -0.00000 0.00000 0.00001 0.00001 1.87902 A25 1.94544 0.00000 0.00000 0.00002 0.00002 1.94546 A26 1.93383 -0.00000 -0.00001 0.00000 -0.00000 1.93383 A27 1.94247 0.00000 0.00000 -0.00001 -0.00000 1.94247 A28 1.87905 -0.00000 -0.00000 -0.00001 -0.00001 1.87904 A29 1.88178 -0.00000 0.00000 -0.00001 -0.00001 1.88177 A30 1.87841 0.00000 0.00000 0.00001 0.00001 1.87842 D1 -3.08807 0.00019 -0.00002 0.00043 0.00041 -3.08766 D2 1.00555 -0.00006 0.00005 0.00036 0.00041 1.00597 D3 -1.01568 -0.00012 0.00005 0.00039 0.00043 -1.01525 D4 -1.00177 0.00019 -0.00001 0.00042 0.00041 -1.00137 D5 3.09185 -0.00006 0.00006 0.00035 0.00041 3.09226 D6 1.07061 -0.00012 0.00005 0.00038 0.00043 1.07104 D7 1.11380 0.00019 -0.00002 0.00043 0.00042 1.11422 D8 -1.07575 -0.00006 0.00005 0.00036 0.00042 -1.07534 D9 -3.09699 -0.00012 0.00005 0.00039 0.00044 -3.09656 D10 -0.13962 -0.00105 0.00000 0.00000 -0.00000 -0.13962 D11 -2.29077 -0.00050 -0.00008 0.00007 -0.00002 -2.29078 D12 2.00178 -0.00050 -0.00010 0.00008 -0.00002 2.00176 D13 2.04260 -0.00054 -0.00008 0.00011 0.00003 2.04263 D14 -0.10855 -0.00000 -0.00017 0.00018 0.00001 -0.10853 D15 -2.09919 -0.00000 -0.00019 0.00020 0.00001 -2.09918 D16 -2.20813 -0.00055 -0.00007 0.00008 0.00001 -2.20812 D17 1.92391 -0.00000 -0.00015 0.00015 -0.00000 1.92391 D18 -0.06673 -0.00000 -0.00017 0.00016 -0.00001 -0.06674 D19 -0.96444 0.00010 0.00005 0.00010 0.00014 -0.96430 D20 1.12777 0.00010 0.00004 0.00010 0.00014 1.12791 D21 -3.06598 0.00010 0.00004 0.00011 0.00015 -3.06583 D22 3.08863 -0.00005 0.00011 0.00005 0.00016 3.08879 D23 -1.10234 -0.00005 0.00010 0.00006 0.00016 -1.10218 D24 0.98709 -0.00005 0.00010 0.00007 0.00017 0.98726 D25 1.05431 -0.00005 0.00008 0.00006 0.00014 1.05445 D26 -3.13666 -0.00005 0.00007 0.00006 0.00013 -3.13652 D27 -1.04722 -0.00005 0.00007 0.00007 0.00014 -1.04708 D28 -3.12761 0.00022 -0.00004 0.00021 0.00017 -3.12744 D29 -1.04535 0.00022 -0.00004 0.00023 0.00019 -1.04515 D30 1.07154 0.00022 -0.00004 0.00027 0.00023 1.07177 D31 -0.97412 -0.00011 0.00004 0.00019 0.00023 -0.97389 D32 1.10814 -0.00011 0.00004 0.00021 0.00025 1.10839 D33 -3.05816 -0.00011 0.00004 0.00025 0.00029 -3.05787 D34 1.00768 -0.00011 0.00004 0.00016 0.00020 1.00788 D35 3.08995 -0.00011 0.00004 0.00018 0.00022 3.09017 D36 -1.07635 -0.00011 0.00004 0.00022 0.00026 -1.07609 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.100383D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,10) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5642 -DE/DX = 0.0 ! ! R6 R(2,13) 1.535 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0943 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0918 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.095 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0545 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.2227 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.748 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3971 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4136 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7856 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.785 -DE/DX = -0.0001 ! ! A8 A(1,2,13) 109.8586 -DE/DX = 0.0005 ! ! A9 A(1,2,17) 106.8421 -DE/DX = -0.0003 ! ! A10 A(3,2,13) 110.6634 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.2383 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.0669 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.5013 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.5664 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.5974 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3013 -DE/DX = -0.0004 ! ! A17 A(4,3,12) 107.8676 -DE/DX = 0.0004 ! ! A18 A(11,3,12) 105.3483 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9905 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1817 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.12 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.269 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3812 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6591 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4657 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.8004 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2954 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6616 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.818 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6247 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.9335 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) 57.614 -DE/DX = -0.0001 ! ! D3 D(8,1,2,17) -58.1945 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -57.3974 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 177.1502 -DE/DX = -0.0001 ! ! D6 D(9,1,2,17) 61.3417 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 63.8163 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -61.6361 -DE/DX = -0.0001 ! ! D9 D(10,1,2,17) -177.4446 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -7.9998 -DE/DX = -0.001 ! ! D11 D(1,2,3,11) -131.2512 -DE/DX = -0.0005 ! ! D12 D(1,2,3,12) 114.6933 -DE/DX = -0.0005 ! ! D13 D(13,2,3,4) 117.0322 -DE/DX = -0.0005 ! ! D14 D(13,2,3,11) -6.2193 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -120.2748 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -126.5164 -DE/DX = -0.0005 ! ! D17 D(17,2,3,11) 110.2322 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -3.8233 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.2586 -DE/DX = 0.0001 ! ! D20 D(1,2,13,15) 64.6165 -DE/DX = 0.0001 ! ! D21 D(1,2,13,16) -175.6677 -DE/DX = 0.0001 ! ! D22 D(3,2,13,14) 176.9653 -DE/DX = -0.0001 ! ! D23 D(3,2,13,15) -63.1597 -DE/DX = -0.0001 ! ! D24 D(3,2,13,16) 56.5562 -DE/DX = -0.0001 ! ! D25 D(17,2,13,14) 60.4077 -DE/DX = -0.0001 ! ! D26 D(17,2,13,15) -179.7172 -DE/DX = -0.0001 ! ! D27 D(17,2,13,16) -60.0014 -DE/DX = -0.0001 ! ! D28 D(2,3,4,5) -179.1989 -DE/DX = 0.0002 ! ! D29 D(2,3,4,6) -59.894 -DE/DX = 0.0002 ! ! D30 D(2,3,4,7) 61.3947 -DE/DX = 0.0002 ! ! D31 D(11,3,4,5) -55.8131 -DE/DX = -0.0001 ! ! D32 D(11,3,4,6) 63.4919 -DE/DX = -0.0001 ! ! D33 D(11,3,4,7) -175.2194 -DE/DX = -0.0001 ! ! D34 D(12,3,4,5) 57.7361 -DE/DX = -0.0001 ! ! D35 D(12,3,4,6) 177.0411 -DE/DX = -0.0001 ! ! D36 D(12,3,4,7) -61.6703 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00925219 RMS(Int)= 0.00630241 Iteration 2 RMS(Cart)= 0.00005278 RMS(Int)= 0.00630233 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630233 Iteration 1 RMS(Cart)= 0.00617557 RMS(Int)= 0.00421191 Iteration 2 RMS(Cart)= 0.00412355 RMS(Int)= 0.00465534 Iteration 3 RMS(Cart)= 0.00275393 RMS(Int)= 0.00535578 Iteration 4 RMS(Cart)= 0.00183950 RMS(Int)= 0.00594375 Iteration 5 RMS(Cart)= 0.00122884 RMS(Int)= 0.00637510 Iteration 6 RMS(Cart)= 0.00082096 RMS(Int)= 0.00667704 Iteration 7 RMS(Cart)= 0.00054849 RMS(Int)= 0.00688408 Iteration 8 RMS(Cart)= 0.00036647 RMS(Int)= 0.00702456 Iteration 9 RMS(Cart)= 0.00024486 RMS(Int)= 0.00711932 Iteration 10 RMS(Cart)= 0.00016360 RMS(Int)= 0.00718303 Iteration 11 RMS(Cart)= 0.00010932 RMS(Int)= 0.00722576 Iteration 12 RMS(Cart)= 0.00007304 RMS(Int)= 0.00725438 Iteration 13 RMS(Cart)= 0.00004881 RMS(Int)= 0.00727354 Iteration 14 RMS(Cart)= 0.00003261 RMS(Int)= 0.00728636 Iteration 15 RMS(Cart)= 0.00002179 RMS(Int)= 0.00729493 Iteration 16 RMS(Cart)= 0.00001456 RMS(Int)= 0.00730066 Iteration 17 RMS(Cart)= 0.00000973 RMS(Int)= 0.00730449 Iteration 18 RMS(Cart)= 0.00000650 RMS(Int)= 0.00730705 Iteration 19 RMS(Cart)= 0.00000434 RMS(Int)= 0.00730876 Iteration 20 RMS(Cart)= 0.00000290 RMS(Int)= 0.00730990 Iteration 21 RMS(Cart)= 0.00000194 RMS(Int)= 0.00731066 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00731117 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00731151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174571 -1.559291 0.936884 2 6 0 0.148340 -0.077120 0.705482 3 6 0 1.614947 0.347748 1.045045 4 6 0 2.536311 -0.715269 1.652669 5 1 0 3.525277 -0.289525 1.839955 6 1 0 2.159174 -1.091569 2.606659 7 1 0 2.670285 -1.571471 0.988523 8 1 0 -1.203522 -1.770392 0.634356 9 1 0 0.477305 -2.219013 0.360057 10 1 0 -0.080376 -1.834667 1.990462 11 1 0 1.580214 1.226139 1.696519 12 1 0 2.102360 0.687520 0.126022 13 6 0 -0.858699 0.761526 1.504747 14 1 0 -1.889175 0.508750 1.240190 15 1 0 -0.740308 0.590802 2.579853 16 1 0 -0.718960 1.830180 1.321951 17 1 0 -0.017170 0.146033 -0.353819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534487 0.000000 3 C 2.617417 1.564210 0.000000 4 C 2.928071 2.647036 1.532358 0.000000 5 H 4.014564 3.568733 2.165031 1.092881 0.000000 6 H 2.907452 2.947377 2.192362 1.092672 1.759929 7 H 2.845350 2.945064 2.190967 1.091843 1.760493 8 H 1.093081 2.167892 3.549500 4.017038 5.099802 9 H 1.092202 2.194366 2.889931 2.858601 3.899123 10 H 1.093038 2.189168 2.920765 2.866043 3.925666 11 H 3.378600 2.175064 1.094164 2.164511 2.470037 12 H 3.300011 2.176843 1.094358 2.118202 2.432463 13 C 2.485295 1.535018 2.549797 3.705252 4.520655 14 H 2.703453 2.186463 3.513243 4.610128 5.505748 15 H 2.764472 2.179238 2.821690 3.647152 4.417877 16 H 3.454439 2.184041 2.778741 4.145536 4.772318 17 H 2.144486 1.095130 2.159008 3.359776 4.189425 6 7 8 9 10 6 H 0.000000 7 H 1.763492 0.000000 8 H 3.957082 3.895045 0.000000 9 H 3.024407 2.371379 1.761159 0.000000 10 H 2.438745 2.939266 1.761990 1.765489 0.000000 11 H 2.556427 3.084823 4.225704 3.856373 3.494638 12 H 3.053186 2.483845 4.150734 3.338190 3.821243 13 C 3.708871 4.261818 2.699461 3.461046 2.753529 14 H 4.562607 5.017901 2.455940 3.716928 3.053893 15 H 3.352325 4.340495 3.094310 3.782213 2.581819 16 H 4.297760 4.813458 3.697526 4.330387 3.779655 17 H 3.877185 3.460363 2.461018 2.519438 3.069662 11 12 13 14 15 11 H 0.000000 12 H 1.740462 0.000000 13 C 2.490169 3.267145 0.000000 14 H 3.572051 4.147974 1.093511 0.000000 15 H 2.562958 3.756515 1.094995 1.766727 0.000000 16 H 2.406526 3.270438 1.093143 1.766993 1.766021 17 H 2.814631 2.239612 2.131026 2.485323 3.054043 16 17 16 H 0.000000 17 H 2.477310 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8012094 3.5053561 2.7054758 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5048811209 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.34D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000023 -0.002536 0.001004 Rot= 1.000000 0.000774 -0.000415 0.000082 Ang= 0.10 deg. 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. SCF Done: E(RB3LYP) = -197.825054260 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002610323 -0.001481519 -0.004045547 2 6 -0.002993764 0.000842926 0.005593871 3 6 0.001646117 -0.002294861 -0.005670256 4 6 -0.001203283 0.001138739 0.004034739 5 1 0.000011386 -0.000019409 0.000017193 6 1 0.000313399 -0.000314766 0.000102448 7 1 -0.000329618 0.000322723 -0.000240021 8 1 0.000162688 0.000081148 -0.000043789 9 1 -0.000132730 -0.000555669 0.000122515 10 1 0.000140963 0.000408925 -0.000072869 11 1 0.001179084 -0.001376371 0.001291028 12 1 -0.001534059 0.001693519 -0.000601520 13 6 0.000454674 0.002980869 -0.000519080 14 1 0.000156288 0.000070733 -0.000078986 15 1 0.000113751 -0.000038901 -0.000134610 16 1 -0.000281616 0.000368545 0.000242353 17 1 -0.000313603 -0.001826631 0.000002532 ------------------------------------------------------------------- Cartesian Forces: Max 0.005670256 RMS 0.001716200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004471442 RMS 0.001010144 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 90 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00314 0.00383 0.01189 0.03646 Eigenvalues --- 0.03939 0.04180 0.04442 0.04570 0.04679 Eigenvalues --- 0.04777 0.04956 0.05053 0.05392 0.07774 Eigenvalues --- 0.10761 0.12044 0.12235 0.12376 0.12726 Eigenvalues --- 0.13163 0.14742 0.15089 0.15720 0.16360 Eigenvalues --- 0.17731 0.18412 0.23325 0.27900 0.28156 Eigenvalues --- 0.29154 0.31171 0.32741 0.33241 0.33598 Eigenvalues --- 0.33814 0.33928 0.34021 0.34230 0.34352 Eigenvalues --- 0.34609 0.34697 0.34940 0.357431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.02796038D-04 EMin= 2.86758759D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02747944 RMS(Int)= 0.00045972 Iteration 2 RMS(Cart)= 0.00055372 RMS(Int)= 0.00010584 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010584 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89976 0.00030 0.00000 0.00006 0.00006 2.89982 R2 2.06562 -0.00016 0.00000 -0.00003 -0.00003 2.06559 R3 2.06396 0.00019 0.00000 -0.00045 -0.00045 2.06351 R4 2.06554 -0.00016 0.00000 0.00033 0.00033 2.06587 R5 2.95593 -0.00038 0.00000 0.00103 0.00103 2.95696 R6 2.90076 0.00130 0.00000 -0.00097 -0.00097 2.89980 R7 2.06950 -0.00033 0.00000 0.00035 0.00035 2.06984 R8 2.89574 0.00004 0.00000 -0.00001 -0.00001 2.89573 R9 2.06767 -0.00037 0.00000 0.00048 0.00048 2.06815 R10 2.06804 0.00035 0.00000 -0.00038 -0.00038 2.06766 R11 2.06525 0.00001 0.00000 -0.00000 -0.00000 2.06524 R12 2.06485 0.00009 0.00000 -0.00078 -0.00078 2.06407 R13 2.06329 -0.00015 0.00000 0.00024 0.00024 2.06352 R14 2.06644 -0.00014 0.00000 -0.00001 -0.00001 2.06642 R15 2.06924 -0.00011 0.00000 -0.00006 -0.00006 2.06918 R16 2.06574 0.00028 0.00000 0.00001 0.00001 2.06575 A1 1.92079 -0.00013 0.00000 -0.00042 -0.00042 1.92038 A2 1.95864 0.00094 0.00000 -0.00011 -0.00011 1.95854 A3 1.95042 -0.00074 0.00000 0.00099 0.00099 1.95141 A4 1.87445 -0.00028 0.00000 0.00035 0.00035 1.87479 A5 1.87469 0.00030 0.00000 -0.00087 -0.00087 1.87383 A6 1.88121 -0.00010 0.00000 -0.00000 -0.00000 1.88121 A7 2.01189 -0.00183 0.00000 -0.00710 -0.00741 2.00447 A8 1.88719 0.00447 0.00000 0.03355 0.03363 1.92082 A9 1.88692 -0.00179 0.00000 -0.02600 -0.02607 1.86085 A10 1.93230 -0.00172 0.00000 -0.00055 -0.00065 1.93165 A11 1.87165 0.00138 0.00000 0.00002 -0.00019 1.87146 A12 1.86834 -0.00054 0.00000 -0.00102 -0.00077 1.86757 A13 2.05038 -0.00003 0.00000 0.00163 0.00139 2.05177 A14 1.89393 0.00129 0.00000 0.00109 0.00084 1.89478 A15 1.89613 -0.00130 0.00000 -0.00007 -0.00036 1.89577 A16 1.91761 -0.00245 0.00000 -0.03171 -0.03167 1.88594 A17 1.85519 0.00256 0.00000 0.03057 0.03058 1.88578 A18 1.83890 -0.00005 0.00000 -0.00080 -0.00051 1.83839 A19 1.91964 0.00005 0.00000 -0.00038 -0.00038 1.91926 A20 1.95797 0.00080 0.00000 -0.00043 -0.00043 1.95755 A21 1.95689 -0.00088 0.00000 0.00098 0.00098 1.95787 A22 1.87221 -0.00026 0.00000 0.00079 0.00079 1.87300 A23 1.87412 0.00027 0.00000 -0.00113 -0.00113 1.87299 A24 1.87902 0.00002 0.00000 0.00013 0.00013 1.87916 A25 1.94546 -0.00016 0.00000 0.00023 0.00023 1.94569 A26 1.93383 -0.00029 0.00000 -0.00045 -0.00045 1.93338 A27 1.94246 0.00069 0.00000 -0.00005 -0.00005 1.94242 A28 1.87904 0.00016 0.00000 0.00043 0.00043 1.87947 A29 1.88177 -0.00024 0.00000 -0.00020 -0.00020 1.88157 A30 1.87841 -0.00018 0.00000 0.00006 0.00006 1.87847 D1 -3.10035 0.00013 0.00000 0.01716 0.01709 -3.08326 D2 1.01026 0.00016 0.00000 -0.00375 -0.00387 1.00639 D3 -1.00687 -0.00061 0.00000 -0.00648 -0.00630 -1.01317 D4 -1.01406 0.00030 0.00000 0.01725 0.01718 -0.99688 D5 3.09656 0.00033 0.00000 -0.00367 -0.00378 3.09277 D6 1.07943 -0.00044 0.00000 -0.00639 -0.00621 1.07322 D7 1.10155 0.00031 0.00000 0.01789 0.01782 1.11936 D8 -1.07103 0.00034 0.00000 -0.00303 -0.00314 -1.07417 D9 -3.08816 -0.00043 0.00000 -0.00576 -0.00557 -3.09373 D10 -0.06982 -0.00363 0.00000 0.00000 0.00001 -0.06981 D11 -2.25713 -0.00137 0.00000 0.04123 0.04127 -2.21585 D12 2.03523 -0.00131 0.00000 0.04163 0.04162 2.07686 D13 2.07900 -0.00042 0.00000 0.03918 0.03910 2.11810 D14 -0.10831 0.00184 0.00000 0.08040 0.08037 -0.02795 D15 -2.09914 0.00191 0.00000 0.08081 0.08071 -2.01843 D16 -2.17167 -0.00119 0.00000 0.03768 0.03772 -2.13394 D17 1.92421 0.00107 0.00000 0.07891 0.07899 2.00320 D18 -0.06662 0.00114 0.00000 0.07932 0.07934 0.01272 D19 -0.97138 -0.00003 0.00000 0.00389 0.00392 -0.96746 D20 1.12084 -0.00013 0.00000 0.00428 0.00431 1.12515 D21 -3.07291 -0.00009 0.00000 0.00402 0.00406 -3.06886 D22 3.09243 0.00028 0.00000 -0.01092 -0.01102 3.08141 D23 -1.09854 0.00018 0.00000 -0.01053 -0.01063 -1.10917 D24 0.99089 0.00022 0.00000 -0.01078 -0.01088 0.98001 D25 1.05786 -0.00014 0.00000 -0.01007 -0.01000 1.04786 D26 -3.13311 -0.00024 0.00000 -0.00967 -0.00961 3.14047 D27 -1.04367 -0.00020 0.00000 -0.00993 -0.00986 -1.05354 D28 3.14123 0.00010 0.00000 0.01644 0.01645 -3.12550 D29 -1.05969 0.00032 0.00000 0.01691 0.01691 -1.04277 D30 1.05727 0.00029 0.00000 0.01748 0.01749 1.07475 D31 -0.96642 -0.00031 0.00000 -0.00872 -0.00855 -0.97497 D32 1.11585 -0.00009 0.00000 -0.00825 -0.00809 1.10776 D33 -3.05038 -0.00011 0.00000 -0.00768 -0.00752 -3.05790 D34 1.01493 -0.00020 0.00000 -0.00881 -0.00898 1.00595 D35 3.09719 0.00002 0.00000 -0.00834 -0.00852 3.08868 D36 -1.06904 -0.00001 0.00000 -0.00777 -0.00794 -1.07698 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.089963 0.001800 NO RMS Displacement 0.027465 0.001200 NO Predicted change in Energy=-3.650526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167165 -1.569627 0.945448 2 6 0 0.139500 -0.082930 0.720858 3 6 0 1.608725 0.342523 1.050742 4 6 0 2.539681 -0.722246 1.640403 5 1 0 3.523867 -0.289784 1.837234 6 1 0 2.164251 -1.119748 2.585958 7 1 0 2.684870 -1.564740 0.961048 8 1 0 -1.191822 -1.791415 0.636137 9 1 0 0.495763 -2.219396 0.370371 10 1 0 -0.076755 -1.848355 1.998658 11 1 0 1.579046 1.188745 1.744126 12 1 0 2.072805 0.731398 0.139377 13 6 0 -0.862385 0.783856 1.495208 14 1 0 -1.894092 0.538335 1.228654 15 1 0 -0.752926 0.633901 2.574316 16 1 0 -0.708358 1.846728 1.291371 17 1 0 -0.023572 0.113134 -0.344355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534521 0.000000 3 C 2.611740 1.564754 0.000000 4 C 2.920279 2.648614 1.532355 0.000000 5 H 4.007118 3.569737 2.164752 1.092880 0.000000 6 H 2.886029 2.941634 2.191742 1.092259 1.760108 7 H 2.852081 2.955057 2.191754 1.091970 1.759866 8 H 1.093063 2.167606 3.545229 4.009462 5.092666 9 H 1.091964 2.194140 2.874894 2.834085 3.878724 10 H 1.093213 2.190038 2.922214 2.870924 3.926790 11 H 3.360916 2.176356 1.094419 2.141370 2.444800 12 H 3.310880 2.176905 1.094157 2.141059 2.455832 13 C 2.514846 1.534506 2.549256 3.723369 4.528674 14 H 2.739706 2.186166 3.512793 4.627844 5.514565 15 H 2.802118 2.178434 2.825521 3.681384 4.437053 16 H 3.476210 2.183558 2.772978 4.155864 4.772250 17 H 2.125063 1.095313 2.159469 3.347744 4.184017 6 7 8 9 10 6 H 0.000000 7 H 1.763347 0.000000 8 H 3.939057 3.896882 0.000000 9 H 2.983606 2.360013 1.761176 0.000000 10 H 2.428559 2.963721 1.761556 1.765436 0.000000 11 H 2.525923 3.068833 4.217428 3.830943 3.468493 12 H 3.069342 2.514362 4.155616 3.353744 3.838315 13 C 3.738177 4.287685 2.734694 3.482721 2.792707 14 H 4.589299 5.045931 2.504395 3.748751 3.097081 15 H 3.403725 4.388063 3.135495 3.815481 2.636321 16 H 4.327564 4.822988 3.728156 4.339528 3.814815 17 H 3.859184 3.443108 2.439975 2.494240 3.056138 11 12 13 14 15 11 H 0.000000 12 H 1.740167 0.000000 13 C 2.487263 3.233630 0.000000 14 H 3.570914 4.118260 1.093504 0.000000 15 H 2.536761 3.731378 1.094962 1.766975 0.000000 16 H 2.422837 3.210283 1.093147 1.766859 1.766035 17 H 2.843778 2.238536 2.130133 2.480725 3.053161 16 17 16 H 0.000000 17 H 2.479895 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7797501 3.5073082 2.6885368 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3642768994 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.33D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.004373 -0.004901 0.002384 Rot= 0.999999 0.001040 -0.000675 0.000462 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825411869 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051317 -0.000081119 -0.000375526 2 6 -0.000167694 0.000111765 0.000790263 3 6 0.000230037 -0.000215292 -0.000768409 4 6 -0.000023879 0.000162118 0.000271065 5 1 0.000006333 0.000005271 0.000034429 6 1 -0.000021576 -0.000005774 0.000048325 7 1 -0.000038625 -0.000028646 -0.000019236 8 1 -0.000029904 0.000003791 -0.000005376 9 1 -0.000049492 0.000031906 0.000010524 10 1 0.000030124 0.000024807 0.000022068 11 1 -0.000094854 -0.000070649 0.000008176 12 1 -0.000021617 0.000082788 0.000026589 13 6 -0.000005797 -0.000019109 -0.000007983 14 1 0.000011987 -0.000001658 -0.000027105 15 1 -0.000004320 0.000003304 0.000003523 16 1 0.000025381 0.000030311 0.000012260 17 1 0.000102580 -0.000033813 -0.000023586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790263 RMS 0.000180202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283700 RMS 0.000066570 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 90 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-04 DEPred=-3.65D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.0735D+00 5.9042D-01 Trust test= 9.80D-01 RLast= 1.97D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00314 0.00384 0.01197 0.03635 Eigenvalues --- 0.03959 0.04199 0.04437 0.04571 0.04677 Eigenvalues --- 0.04779 0.04957 0.05054 0.05388 0.07776 Eigenvalues --- 0.10830 0.12045 0.12230 0.12374 0.12776 Eigenvalues --- 0.13163 0.14748 0.15066 0.15719 0.16365 Eigenvalues --- 0.17705 0.18457 0.23292 0.27894 0.28189 Eigenvalues --- 0.29189 0.31175 0.32741 0.33240 0.33602 Eigenvalues --- 0.33813 0.33934 0.34022 0.34231 0.34354 Eigenvalues --- 0.34607 0.34702 0.34934 0.357371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.09080583D-06 EMin= 2.86403643D-03 Quartic linear search produced a step of 0.02119. Iteration 1 RMS(Cart)= 0.00208033 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89982 -0.00003 0.00000 -0.00014 -0.00013 2.89969 R2 2.06559 0.00003 -0.00000 0.00006 0.00006 2.06565 R3 2.06351 -0.00005 -0.00001 -0.00014 -0.00015 2.06336 R4 2.06587 0.00002 0.00001 0.00007 0.00008 2.06595 R5 2.95696 -0.00007 0.00002 -0.00017 -0.00015 2.95681 R6 2.89980 -0.00002 -0.00002 -0.00017 -0.00020 2.89960 R7 2.06984 0.00000 0.00001 0.00007 0.00007 2.06992 R8 2.89573 -0.00002 -0.00000 -0.00017 -0.00017 2.89556 R9 2.06815 -0.00005 0.00001 -0.00007 -0.00006 2.06809 R10 2.06766 -0.00000 -0.00001 -0.00008 -0.00009 2.06757 R11 2.06524 0.00002 -0.00000 0.00002 0.00002 2.06526 R12 2.06407 0.00005 -0.00002 0.00016 0.00014 2.06421 R13 2.06352 0.00003 0.00001 0.00013 0.00013 2.06366 R14 2.06642 -0.00000 -0.00000 -0.00004 -0.00004 2.06638 R15 2.06918 0.00000 -0.00000 0.00003 0.00003 2.06921 R16 2.06575 0.00003 0.00000 0.00010 0.00010 2.06584 A1 1.92038 -0.00000 -0.00001 -0.00003 -0.00004 1.92034 A2 1.95854 0.00001 -0.00000 -0.00007 -0.00007 1.95846 A3 1.95141 -0.00005 0.00002 -0.00020 -0.00018 1.95123 A4 1.87479 -0.00000 0.00001 0.00008 0.00008 1.87488 A5 1.87383 0.00003 -0.00002 0.00016 0.00014 1.87397 A6 1.88121 0.00002 -0.00000 0.00008 0.00008 1.88129 A7 2.00447 0.00010 -0.00016 0.00105 0.00089 2.00536 A8 1.92082 0.00007 0.00071 -0.00028 0.00043 1.92126 A9 1.86085 -0.00011 -0.00055 -0.00015 -0.00070 1.86015 A10 1.93165 -0.00005 -0.00001 0.00025 0.00024 1.93189 A11 1.87146 -0.00007 -0.00000 -0.00121 -0.00122 1.87024 A12 1.86757 0.00006 -0.00002 0.00024 0.00023 1.86780 A13 2.05177 0.00010 0.00003 0.00031 0.00033 2.05210 A14 1.89478 -0.00011 0.00002 -0.00152 -0.00150 1.89327 A15 1.89577 -0.00002 -0.00001 0.00061 0.00060 1.89637 A16 1.88594 -0.00011 -0.00067 -0.00007 -0.00074 1.88520 A17 1.88578 0.00011 0.00065 0.00070 0.00135 1.88713 A18 1.83839 0.00002 -0.00001 -0.00007 -0.00007 1.83832 A19 1.91926 0.00002 -0.00001 0.00030 0.00030 1.91956 A20 1.95755 -0.00002 -0.00001 -0.00050 -0.00051 1.95704 A21 1.95787 -0.00003 0.00002 -0.00001 0.00001 1.95789 A22 1.87300 -0.00001 0.00002 -0.00010 -0.00008 1.87292 A23 1.87299 0.00003 -0.00002 0.00042 0.00039 1.87338 A24 1.87916 0.00001 0.00000 -0.00009 -0.00009 1.87907 A25 1.94569 -0.00003 0.00000 -0.00024 -0.00024 1.94545 A26 1.93338 0.00001 -0.00001 0.00016 0.00015 1.93353 A27 1.94242 -0.00000 -0.00000 -0.00005 -0.00005 1.94237 A28 1.87947 0.00001 0.00001 0.00014 0.00015 1.87962 A29 1.88157 0.00002 -0.00000 0.00013 0.00013 1.88170 A30 1.87847 -0.00001 0.00000 -0.00014 -0.00014 1.87833 D1 -3.08326 0.00004 0.00036 -0.00298 -0.00262 -3.08588 D2 1.00639 -0.00002 -0.00008 -0.00391 -0.00400 1.00239 D3 -1.01317 -0.00006 -0.00013 -0.00397 -0.00410 -1.01727 D4 -0.99688 0.00005 0.00036 -0.00295 -0.00259 -0.99946 D5 3.09277 -0.00002 -0.00008 -0.00388 -0.00397 3.08881 D6 1.07322 -0.00006 -0.00013 -0.00394 -0.00407 1.06915 D7 1.11936 0.00004 0.00038 -0.00304 -0.00266 1.11670 D8 -1.07417 -0.00002 -0.00007 -0.00397 -0.00404 -1.07821 D9 -3.09373 -0.00006 -0.00012 -0.00403 -0.00414 -3.09788 D10 -0.06981 -0.00028 0.00000 0.00000 -0.00000 -0.06981 D11 -2.21585 -0.00012 0.00087 0.00114 0.00201 -2.21384 D12 2.07686 -0.00008 0.00088 0.00169 0.00257 2.07943 D13 2.11810 -0.00016 0.00083 0.00066 0.00149 2.11958 D14 -0.02795 0.00000 0.00170 0.00180 0.00350 -0.02444 D15 -2.01843 0.00005 0.00171 0.00235 0.00406 -2.01436 D16 -2.13394 -0.00016 0.00080 0.00039 0.00119 -2.13276 D17 2.00320 0.00000 0.00167 0.00153 0.00320 2.00640 D18 0.01272 0.00005 0.00168 0.00208 0.00376 0.01648 D19 -0.96746 0.00006 0.00008 -0.00277 -0.00268 -0.97014 D20 1.12515 0.00006 0.00009 -0.00264 -0.00255 1.12260 D21 -3.06886 0.00006 0.00009 -0.00274 -0.00266 -3.07151 D22 3.08141 -0.00009 -0.00023 -0.00412 -0.00436 3.07705 D23 -1.10917 -0.00008 -0.00023 -0.00400 -0.00423 -1.11339 D24 0.98001 -0.00009 -0.00023 -0.00410 -0.00433 0.97568 D25 1.04786 -0.00001 -0.00021 -0.00296 -0.00317 1.04469 D26 3.14047 -0.00000 -0.00020 -0.00283 -0.00303 3.13744 D27 -1.05354 -0.00001 -0.00021 -0.00293 -0.00314 -1.05667 D28 -3.12550 0.00011 0.00035 -0.00012 0.00023 -3.12527 D29 -1.04277 0.00010 0.00036 -0.00036 -0.00000 -1.04277 D30 1.07475 0.00008 0.00037 -0.00084 -0.00047 1.07428 D31 -0.97497 -0.00005 -0.00018 -0.00199 -0.00217 -0.97714 D32 1.10776 -0.00006 -0.00017 -0.00223 -0.00240 1.10536 D33 -3.05790 -0.00008 -0.00016 -0.00271 -0.00287 -3.06077 D34 1.00595 -0.00003 -0.00019 -0.00175 -0.00195 1.00400 D35 3.08868 -0.00004 -0.00018 -0.00200 -0.00218 3.08650 D36 -1.07698 -0.00006 -0.00017 -0.00248 -0.00265 -1.07963 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007230 0.001800 NO RMS Displacement 0.002080 0.001200 NO Predicted change in Energy=-1.195126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167751 -1.570175 0.946006 2 6 0 0.139614 -0.083673 0.721566 3 6 0 1.608792 0.342242 1.050693 4 6 0 2.540687 -0.721783 1.639981 5 1 0 3.524759 -0.288900 1.836510 6 1 0 2.165573 -1.119042 2.585850 7 1 0 2.685656 -1.564591 0.960854 8 1 0 -1.193520 -1.790786 0.639440 9 1 0 0.492956 -2.220043 0.368644 10 1 0 -0.074509 -1.849541 1.998843 11 1 0 1.577559 1.187115 1.745600 12 1 0 2.071998 0.733728 0.140059 13 6 0 -0.862419 0.784020 1.494501 14 1 0 -1.893831 0.540777 1.224828 15 1 0 -0.756040 0.632578 2.573727 16 1 0 -0.705700 1.846892 1.292454 17 1 0 -0.022392 0.111562 -0.344002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534450 0.000000 3 C 2.612356 1.564676 0.000000 4 C 2.921816 2.648740 1.532266 0.000000 5 H 4.008652 3.569933 2.164897 1.092890 0.000000 6 H 2.887387 2.941437 2.191361 1.092333 1.760123 7 H 2.853451 2.955115 2.191739 1.092041 1.760186 8 H 1.093094 2.167539 3.545686 4.011004 5.094192 9 H 1.091883 2.193965 2.876732 2.838007 3.882754 10 H 1.093254 2.189881 2.921712 2.870517 3.926408 11 H 3.359778 2.175140 1.094386 2.140715 2.445091 12 H 3.312702 2.177246 1.094109 2.141950 2.456466 13 C 2.515083 1.534403 2.549317 3.724210 4.529399 14 H 2.741024 2.185889 3.512564 4.629402 5.515763 15 H 2.801370 2.178465 2.827782 3.684370 4.440478 16 H 3.476458 2.183472 2.771153 4.154262 4.770155 17 H 2.124498 1.095352 2.158506 3.346644 4.182975 6 7 8 9 10 6 H 0.000000 7 H 1.763409 0.000000 8 H 3.939956 3.899036 0.000000 9 H 2.987617 2.363951 1.761191 0.000000 10 H 2.428203 2.962622 1.761708 1.765457 0.000000 11 H 2.523913 3.068483 4.215491 3.831592 3.466228 12 H 3.069756 2.516455 4.157663 3.357140 3.838730 13 C 3.739174 4.288308 2.733200 3.482670 2.794782 14 H 4.591965 5.047173 2.503857 3.748590 3.102040 15 H 3.406485 4.390237 3.131381 3.815734 2.637402 16 H 4.325950 4.821770 3.727881 4.339373 3.815888 17 H 3.858187 3.441753 2.440825 2.491953 3.055743 11 12 13 14 15 11 H 0.000000 12 H 1.740055 0.000000 13 C 2.485766 3.232313 0.000000 14 H 3.569245 4.116036 1.093482 0.000000 15 H 2.537516 3.732394 1.094979 1.767067 0.000000 16 H 2.419488 3.206673 1.093197 1.766965 1.765999 17 H 2.843079 2.237828 2.130244 2.479463 3.053332 16 17 16 H 0.000000 17 H 2.481183 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7798630 3.5064483 2.6874231 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3564655584 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.33D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000066 -0.000678 0.000021 Rot= 1.000000 0.000096 -0.000040 -0.000014 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -197.825413051 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069991 -0.000043493 -0.000213809 2 6 -0.000109504 0.000104037 0.000405886 3 6 0.000113118 -0.000111577 -0.000404400 4 6 -0.000065618 0.000055621 0.000209988 5 1 -0.000001819 -0.000004043 0.000006042 6 1 0.000000313 -0.000001389 0.000005606 7 1 -0.000008892 -0.000003216 0.000003515 8 1 -0.000002714 0.000002232 -0.000002610 9 1 0.000001234 -0.000000242 -0.000003498 10 1 0.000000625 -0.000001049 -0.000000390 11 1 0.000001774 0.000000172 0.000006114 12 1 -0.000004485 -0.000001422 -0.000001076 13 6 0.000010639 0.000008371 -0.000002211 14 1 -0.000003403 0.000002231 -0.000000952 15 1 0.000000493 -0.000001675 -0.000000561 16 1 -0.000000617 -0.000004844 -0.000000569 17 1 -0.000001135 0.000000286 -0.000007075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405886 RMS 0.000097107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205254 RMS 0.000039693 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 90 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.18D-06 DEPred=-1.20D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 1.0735D+00 5.4978D-02 Trust test= 9.89D-01 RLast= 1.83D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00286 0.00307 0.00382 0.01205 0.03633 Eigenvalues --- 0.03960 0.04212 0.04443 0.04566 0.04681 Eigenvalues --- 0.04779 0.04956 0.05058 0.05389 0.07768 Eigenvalues --- 0.10898 0.12046 0.12230 0.12372 0.12824 Eigenvalues --- 0.13158 0.14748 0.15064 0.15716 0.16378 Eigenvalues --- 0.17772 0.18478 0.23340 0.27888 0.28291 Eigenvalues --- 0.29205 0.31364 0.32741 0.33270 0.33611 Eigenvalues --- 0.33813 0.33973 0.34021 0.34232 0.34354 Eigenvalues --- 0.34607 0.34693 0.34930 0.357431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.10152145D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02721 -0.02721 Iteration 1 RMS(Cart)= 0.00020731 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89969 -0.00000 -0.00000 0.00001 0.00000 2.89969 R2 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R3 2.06336 0.00000 -0.00000 0.00001 0.00001 2.06337 R4 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R5 2.95681 -0.00002 -0.00000 -0.00005 -0.00005 2.95676 R6 2.89960 -0.00000 -0.00001 -0.00001 -0.00002 2.89958 R7 2.06992 0.00001 0.00000 0.00002 0.00002 2.06994 R8 2.89556 0.00000 -0.00000 0.00001 0.00001 2.89557 R9 2.06809 0.00000 -0.00000 0.00001 0.00001 2.06810 R10 2.06757 -0.00000 -0.00000 0.00000 -0.00000 2.06756 R11 2.06526 -0.00000 0.00000 -0.00000 -0.00000 2.06526 R12 2.06421 0.00000 0.00000 0.00001 0.00001 2.06422 R13 2.06366 -0.00000 0.00000 -0.00002 -0.00001 2.06365 R14 2.06638 0.00000 -0.00000 0.00001 0.00001 2.06639 R15 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R16 2.06584 -0.00001 0.00000 -0.00002 -0.00002 2.06583 A1 1.92034 -0.00000 -0.00000 0.00000 0.00000 1.92034 A2 1.95846 -0.00000 -0.00000 -0.00002 -0.00003 1.95844 A3 1.95123 0.00000 -0.00000 0.00002 0.00002 1.95125 A4 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A5 1.87397 0.00000 0.00000 0.00001 0.00002 1.87399 A6 1.88129 -0.00000 0.00000 -0.00001 -0.00000 1.88129 A7 2.00536 -0.00004 0.00002 -0.00010 -0.00008 2.00529 A8 1.92126 0.00010 0.00001 0.00000 0.00001 1.92127 A9 1.86015 -0.00006 -0.00002 0.00001 -0.00001 1.86014 A10 1.93189 0.00000 0.00001 -0.00000 0.00001 1.93189 A11 1.87024 0.00001 -0.00003 0.00008 0.00005 1.87028 A12 1.86780 -0.00000 0.00001 0.00002 0.00003 1.86783 A13 2.05210 -0.00002 0.00001 -0.00006 -0.00005 2.05205 A14 1.89327 0.00001 -0.00004 0.00008 0.00004 1.89331 A15 1.89637 -0.00000 0.00002 -0.00006 -0.00005 1.89632 A16 1.88520 -0.00008 -0.00002 0.00001 -0.00001 1.88519 A17 1.88713 0.00009 0.00004 0.00001 0.00005 1.88717 A18 1.83832 -0.00000 -0.00000 0.00003 0.00003 1.83834 A19 1.91956 0.00000 0.00001 0.00002 0.00003 1.91958 A20 1.95704 0.00000 -0.00001 -0.00002 -0.00003 1.95701 A21 1.95789 -0.00000 0.00000 0.00001 0.00001 1.95789 A22 1.87292 -0.00000 -0.00000 -0.00004 -0.00004 1.87288 A23 1.87338 0.00000 0.00001 0.00004 0.00005 1.87344 A24 1.87907 -0.00000 -0.00000 -0.00001 -0.00001 1.87906 A25 1.94545 0.00000 -0.00001 0.00002 0.00002 1.94547 A26 1.93353 -0.00000 0.00000 -0.00003 -0.00002 1.93351 A27 1.94237 0.00000 -0.00000 0.00001 0.00001 1.94238 A28 1.87962 -0.00000 0.00000 -0.00001 -0.00001 1.87962 A29 1.88170 -0.00000 0.00000 -0.00001 -0.00001 1.88169 A30 1.87833 0.00000 -0.00000 0.00002 0.00002 1.87834 D1 -3.08588 0.00004 -0.00007 -0.00009 -0.00016 -3.08604 D2 1.00239 -0.00001 -0.00011 -0.00001 -0.00012 1.00227 D3 -1.01727 -0.00002 -0.00011 -0.00004 -0.00015 -1.01742 D4 -0.99946 0.00004 -0.00007 -0.00011 -0.00018 -0.99964 D5 3.08881 -0.00001 -0.00011 -0.00003 -0.00014 3.08867 D6 1.06915 -0.00003 -0.00011 -0.00006 -0.00017 1.06898 D7 1.11670 0.00004 -0.00007 -0.00012 -0.00019 1.11651 D8 -1.07821 -0.00001 -0.00011 -0.00004 -0.00015 -1.07836 D9 -3.09788 -0.00003 -0.00011 -0.00007 -0.00018 -3.09806 D10 -0.06981 -0.00021 -0.00000 0.00000 -0.00000 -0.06981 D11 -2.21384 -0.00010 0.00005 -0.00004 0.00001 -2.21383 D12 2.07943 -0.00010 0.00007 -0.00008 -0.00001 2.07941 D13 2.11958 -0.00011 0.00004 -0.00008 -0.00004 2.11955 D14 -0.02444 0.00000 0.00010 -0.00012 -0.00002 -0.02447 D15 -2.01436 -0.00000 0.00011 -0.00016 -0.00005 -2.01442 D16 -2.13276 -0.00010 0.00003 -0.00001 0.00002 -2.13273 D17 2.00640 0.00000 0.00009 -0.00005 0.00004 2.00644 D18 0.01648 0.00000 0.00010 -0.00009 0.00001 0.01649 D19 -0.97014 0.00002 -0.00007 0.00012 0.00005 -0.97009 D20 1.12260 0.00001 -0.00007 0.00010 0.00004 1.12264 D21 -3.07151 0.00002 -0.00007 0.00012 0.00005 -3.07146 D22 3.07705 -0.00000 -0.00012 0.00025 0.00014 3.07718 D23 -1.11339 -0.00000 -0.00011 0.00024 0.00012 -1.11327 D24 0.97568 -0.00000 -0.00012 0.00025 0.00013 0.97581 D25 1.04469 -0.00001 -0.00009 0.00015 0.00006 1.04476 D26 3.13744 -0.00001 -0.00008 0.00013 0.00005 3.13749 D27 -1.05667 -0.00001 -0.00009 0.00014 0.00006 -1.05662 D28 -3.12527 0.00004 0.00001 -0.00046 -0.00046 -3.12573 D29 -1.04277 0.00004 -0.00000 -0.00051 -0.00051 -1.04329 D30 1.07428 0.00004 -0.00001 -0.00053 -0.00055 1.07374 D31 -0.97714 -0.00002 -0.00006 -0.00038 -0.00044 -0.97758 D32 1.10536 -0.00002 -0.00007 -0.00044 -0.00050 1.10486 D33 -3.06077 -0.00003 -0.00008 -0.00046 -0.00053 -3.06130 D34 1.00400 -0.00002 -0.00005 -0.00034 -0.00040 1.00360 D35 3.08650 -0.00002 -0.00006 -0.00039 -0.00045 3.08605 D36 -1.07963 -0.00002 -0.00007 -0.00041 -0.00049 -1.08012 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-9.418803D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5647 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5344 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R13 R(4,7) 1.092 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.095 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0272 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.2118 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7975 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4226 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3706 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.79 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8988 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.0799 -DE/DX = 0.0001 ! ! A9 A(1,2,17) 106.5788 -DE/DX = -0.0001 ! ! A10 A(3,2,13) 110.689 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.1568 -DE/DX = 0.0 ! ! A12 A(13,2,17) 107.0172 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.5766 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.4764 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6538 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.0137 -DE/DX = -0.0001 ! ! A17 A(4,3,12) 108.1244 -DE/DX = 0.0001 ! ! A18 A(11,3,12) 105.3279 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9825 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.13 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1786 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3105 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3369 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6627 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.4662 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7833 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2897 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6946 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8134 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6201 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.8079 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) 57.4328 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -58.2853 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -57.2651 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 176.9757 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 61.2576 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 63.9821 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -61.7771 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -177.4952 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -3.9998 -DE/DX = -0.0002 ! ! D11 D(1,2,3,11) -126.8436 -DE/DX = -0.0001 ! ! D12 D(1,2,3,12) 119.1423 -DE/DX = -0.0001 ! ! D13 D(13,2,3,4) 121.4433 -DE/DX = -0.0001 ! ! D14 D(13,2,3,11) -1.4006 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -115.4146 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -122.1979 -DE/DX = -0.0001 ! ! D17 D(17,2,3,11) 114.9583 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 0.9443 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.585 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 64.3205 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -175.9846 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 176.3019 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -63.7926 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 55.9023 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 59.8566 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 179.7621 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -60.543 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.0649 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -59.7464 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 61.5519 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) -55.9859 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 63.3326 -DE/DX = 0.0 ! ! D33 D(11,3,4,7) -175.369 -DE/DX = 0.0 ! ! D34 D(12,3,4,5) 57.5248 -DE/DX = 0.0 ! ! D35 D(12,3,4,6) 176.8433 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -61.8584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00924553 RMS(Int)= 0.00630311 Iteration 2 RMS(Cart)= 0.00005319 RMS(Int)= 0.00630303 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00630303 Iteration 1 RMS(Cart)= 0.00617252 RMS(Int)= 0.00421307 Iteration 2 RMS(Cart)= 0.00412240 RMS(Int)= 0.00465653 Iteration 3 RMS(Cart)= 0.00275368 RMS(Int)= 0.00535720 Iteration 4 RMS(Cart)= 0.00183965 RMS(Int)= 0.00594548 Iteration 5 RMS(Cart)= 0.00122914 RMS(Int)= 0.00637713 Iteration 6 RMS(Cart)= 0.00082129 RMS(Int)= 0.00667934 Iteration 7 RMS(Cart)= 0.00054879 RMS(Int)= 0.00688659 Iteration 8 RMS(Cart)= 0.00036672 RMS(Int)= 0.00702724 Iteration 9 RMS(Cart)= 0.00024506 RMS(Int)= 0.00712213 Iteration 10 RMS(Cart)= 0.00016376 RMS(Int)= 0.00718592 Iteration 11 RMS(Cart)= 0.00010944 RMS(Int)= 0.00722872 Iteration 12 RMS(Cart)= 0.00007313 RMS(Int)= 0.00725740 Iteration 13 RMS(Cart)= 0.00004887 RMS(Int)= 0.00727660 Iteration 14 RMS(Cart)= 0.00003266 RMS(Int)= 0.00728944 Iteration 15 RMS(Cart)= 0.00002183 RMS(Int)= 0.00729803 Iteration 16 RMS(Cart)= 0.00001459 RMS(Int)= 0.00730377 Iteration 17 RMS(Cart)= 0.00000975 RMS(Int)= 0.00730761 Iteration 18 RMS(Cart)= 0.00000651 RMS(Int)= 0.00731017 Iteration 19 RMS(Cart)= 0.00000435 RMS(Int)= 0.00731189 Iteration 20 RMS(Cart)= 0.00000291 RMS(Int)= 0.00731304 Iteration 21 RMS(Cart)= 0.00000194 RMS(Int)= 0.00731380 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00731431 Iteration 23 RMS(Cart)= 0.00000087 RMS(Int)= 0.00731466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179106 -1.560714 0.967931 2 6 0 0.149475 -0.082918 0.717323 3 6 0 1.611512 0.348448 1.070248 4 6 0 2.554293 -0.726575 1.621150 5 1 0 3.536472 -0.292926 1.825324 6 1 0 2.187560 -1.155402 2.556526 7 1 0 2.701067 -1.547094 0.915563 8 1 0 -1.203480 -1.775143 0.652418 9 1 0 0.480965 -2.230236 0.412642 10 1 0 -0.102941 -1.819562 2.027397 11 1 0 1.564924 1.188918 1.769646 12 1 0 2.086587 0.747753 0.169161 13 6 0 -0.869147 0.774494 1.479988 14 1 0 -1.895094 0.524297 1.196136 15 1 0 -0.775622 0.620220 2.560011 16 1 0 -0.717986 1.839200 1.283476 17 1 0 0.001952 0.117619 -0.349384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534487 0.000000 3 C 2.619481 1.564668 0.000000 4 C 2.931545 2.648462 1.532320 0.000000 5 H 4.018448 3.569806 2.164941 1.092891 0.000000 6 H 2.879066 2.947318 2.191442 1.092389 1.760137 7 H 2.880682 2.948514 2.191834 1.092085 1.760256 8 H 1.093101 2.167562 3.550831 4.019801 5.102922 9 H 1.091924 2.194012 2.891399 2.831992 3.883936 10 H 1.093285 2.189963 2.925021 2.901818 3.951806 11 H 3.353336 2.174499 1.094404 2.161022 2.466975 12 H 3.331729 2.177820 1.094120 2.121477 2.434760 13 C 2.488283 1.534407 2.550112 3.740732 4.546220 14 H 2.709974 2.185918 3.513269 4.641376 5.528620 15 H 2.765325 2.178465 2.826953 3.712634 4.468529 16 H 3.456786 2.183473 2.773872 4.171934 4.789569 17 H 2.141238 1.095372 2.158545 3.333184 4.170219 6 7 8 9 10 6 H 0.000000 7 H 1.763483 0.000000 8 H 3.938129 3.920044 0.000000 9 H 2.943463 2.376650 1.761238 0.000000 10 H 2.442843 3.028675 1.761740 1.765512 0.000000 11 H 2.550038 3.083188 4.206889 3.834976 3.449516 12 H 3.054784 2.490186 4.174097 3.392008 3.852035 13 C 3.771855 4.295902 2.701351 3.462720 2.759684 14 H 4.619537 5.049167 2.461987 3.721152 3.065368 15 H 3.454460 4.414615 3.091882 3.783557 2.586255 16 H 4.362396 4.826207 3.701001 4.330836 3.783945 17 H 3.852503 3.414173 2.457483 2.514470 3.068022 11 12 13 14 15 11 H 0.000000 12 H 1.740205 0.000000 13 C 2.486030 3.233473 0.000000 14 H 3.569644 4.118057 1.093499 0.000000 15 H 2.535004 3.731577 1.094987 1.767081 0.000000 16 H 2.422995 3.209140 1.093191 1.766970 1.766006 17 H 2.842684 2.238673 2.130000 2.480485 3.053164 16 17 16 H 0.000000 17 H 2.479593 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8694468 3.4863237 2.6775721 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3743774496 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.35D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= 0.000029 -0.002956 0.001089 Rot= 1.000000 0.000799 -0.000414 0.000071 Ang= 0.10 deg. 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. SCF Done: E(RB3LYP) = -197.825098840 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002466811 -0.001297759 -0.003047624 2 6 -0.002518527 0.000543803 0.003861449 3 6 0.001070243 -0.001575539 -0.004040378 4 6 -0.001001201 0.000677834 0.003137904 5 1 0.000010633 -0.000021301 0.000016713 6 1 0.000293972 -0.000323235 0.000099920 7 1 -0.000352459 0.000311498 -0.000242453 8 1 0.000161050 0.000080057 -0.000041534 9 1 -0.000100354 -0.000556126 0.000121914 10 1 0.000159490 0.000413508 -0.000056356 11 1 0.001209851 -0.001433493 0.001222683 12 1 -0.001580541 0.001670444 -0.000518671 13 6 0.000490852 0.002960593 -0.000557344 14 1 0.000159104 0.000062187 -0.000074871 15 1 0.000111204 -0.000044682 -0.000133788 16 1 -0.000289634 0.000368493 0.000226501 17 1 -0.000290494 -0.001836282 0.000025936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040378 RMS 0.001361948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004167059 RMS 0.000916283 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 91 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00307 0.00382 0.01203 0.03642 Eigenvalues --- 0.03943 0.04197 0.04446 0.04567 0.04681 Eigenvalues --- 0.04778 0.04958 0.05055 0.05394 0.07768 Eigenvalues --- 0.10904 0.12046 0.12233 0.12373 0.12834 Eigenvalues --- 0.13158 0.14744 0.15067 0.15717 0.16383 Eigenvalues --- 0.17771 0.18483 0.23323 0.27890 0.28285 Eigenvalues --- 0.29216 0.31370 0.32741 0.33269 0.33608 Eigenvalues --- 0.33814 0.33964 0.34022 0.34229 0.34354 Eigenvalues --- 0.34609 0.34692 0.34935 0.357491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.01125120D-04 EMin= 2.85514602D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02685828 RMS(Int)= 0.00045266 Iteration 2 RMS(Cart)= 0.00054407 RMS(Int)= 0.00010553 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010553 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000221 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89976 0.00024 0.00000 -0.00018 -0.00018 2.89958 R2 2.06566 -0.00016 0.00000 0.00006 0.00006 2.06572 R3 2.06344 0.00022 0.00000 -0.00047 -0.00047 2.06296 R4 2.06601 -0.00014 0.00000 0.00041 0.00041 2.06642 R5 2.95679 -0.00059 0.00000 -0.00001 -0.00001 2.95678 R6 2.89961 0.00129 0.00000 -0.00117 -0.00117 2.89844 R7 2.06995 -0.00032 0.00000 0.00052 0.00052 2.07047 R8 2.89566 -0.00002 0.00000 -0.00025 -0.00025 2.89541 R9 2.06812 -0.00037 0.00000 0.00040 0.00040 2.06853 R10 2.06759 0.00035 0.00000 -0.00037 -0.00037 2.06721 R11 2.06527 0.00001 0.00000 -0.00000 -0.00000 2.06527 R12 2.06432 0.00011 0.00000 -0.00041 -0.00041 2.06390 R13 2.06374 -0.00013 0.00000 0.00026 0.00026 2.06400 R14 2.06641 -0.00014 0.00000 0.00000 0.00000 2.06641 R15 2.06922 -0.00012 0.00000 -0.00003 -0.00003 2.06920 R16 2.06583 0.00028 0.00000 -0.00001 -0.00001 2.06582 A1 1.92032 -0.00012 0.00000 -0.00027 -0.00027 1.92005 A2 1.95844 0.00091 0.00000 -0.00023 -0.00023 1.95821 A3 1.95127 -0.00076 0.00000 0.00052 0.00052 1.95179 A4 1.87489 -0.00027 0.00000 0.00045 0.00045 1.87534 A5 1.87397 0.00031 0.00000 -0.00050 -0.00050 1.87347 A6 1.88129 -0.00009 0.00000 0.00002 0.00002 1.88130 A7 2.01391 -0.00191 0.00000 -0.00759 -0.00790 2.00601 A8 1.89106 0.00417 0.00000 0.03318 0.03327 1.92433 A9 1.88233 -0.00148 0.00000 -0.02545 -0.02554 1.85679 A10 1.93279 -0.00163 0.00000 -0.00058 -0.00066 1.93213 A11 1.87028 0.00140 0.00000 -0.00049 -0.00071 1.86957 A12 1.86746 -0.00056 0.00000 -0.00018 0.00006 1.86752 A13 2.05171 -0.00033 0.00000 0.00059 0.00034 2.05205 A14 1.89241 0.00137 0.00000 0.00047 0.00020 1.89260 A15 1.89714 -0.00123 0.00000 -0.00038 -0.00066 1.89648 A16 1.91263 -0.00204 0.00000 -0.03103 -0.03101 1.88162 A17 1.85978 0.00231 0.00000 0.03122 0.03125 1.89103 A18 1.83851 -0.00007 0.00000 -0.00019 0.00010 1.83861 A19 1.91955 0.00007 0.00000 0.00035 0.00035 1.91990 A20 1.95703 0.00078 0.00000 -0.00105 -0.00105 1.95598 A21 1.95791 -0.00090 0.00000 0.00062 0.00062 1.95853 A22 1.87287 -0.00025 0.00000 0.00031 0.00031 1.87318 A23 1.87344 0.00028 0.00000 -0.00018 -0.00018 1.87326 A24 1.87906 0.00003 0.00000 -0.00004 -0.00004 1.87902 A25 1.94547 -0.00017 0.00000 0.00004 0.00004 1.94551 A26 1.93352 -0.00029 0.00000 -0.00054 -0.00054 1.93298 A27 1.94238 0.00069 0.00000 0.00009 0.00009 1.94246 A28 1.87962 0.00016 0.00000 0.00047 0.00047 1.88008 A29 1.88169 -0.00023 0.00000 -0.00010 -0.00010 1.88160 A30 1.87833 -0.00018 0.00000 0.00007 0.00007 1.87841 D1 -3.09875 -0.00000 0.00000 0.01288 0.01281 -3.08595 D2 1.00662 0.00020 0.00000 -0.00760 -0.00771 0.99891 D3 -1.00908 -0.00052 0.00000 -0.01122 -0.01104 -1.02011 D4 -1.01235 0.00018 0.00000 0.01312 0.01304 -0.99931 D5 3.09302 0.00038 0.00000 -0.00736 -0.00747 3.08555 D6 1.07732 -0.00034 0.00000 -0.01098 -0.01080 1.06653 D7 1.10382 0.00017 0.00000 0.01335 0.01328 1.11709 D8 -1.07399 0.00037 0.00000 -0.00713 -0.00724 -1.08124 D9 -3.08969 -0.00035 0.00000 -0.01075 -0.01057 -3.10026 D10 -0.00000 -0.00279 0.00000 0.00000 0.00001 0.00000 D11 -2.18020 -0.00095 0.00000 0.04153 0.04157 -2.13863 D12 2.11289 -0.00094 0.00000 0.04171 0.04170 2.15459 D13 2.15596 0.00001 0.00000 0.03841 0.03833 2.19430 D14 -0.02423 0.00186 0.00000 0.07994 0.07990 0.05567 D15 -2.01432 0.00186 0.00000 0.08012 0.08002 -1.93430 D16 -2.09628 -0.00072 0.00000 0.03760 0.03764 -2.05864 D17 2.00671 0.00113 0.00000 0.07913 0.07920 2.08591 D18 0.01661 0.00113 0.00000 0.07931 0.07933 0.09594 D19 -0.97720 -0.00018 0.00000 0.00217 0.00221 -0.97500 D20 1.11553 -0.00028 0.00000 0.00243 0.00246 1.11799 D21 -3.07858 -0.00024 0.00000 0.00221 0.00224 -3.07633 D22 3.08085 0.00039 0.00000 -0.01196 -0.01206 3.06880 D23 -1.10960 0.00028 0.00000 -0.01170 -0.01180 -1.12140 D24 0.97948 0.00032 0.00000 -0.01192 -0.01202 0.96746 D25 1.04817 -0.00010 0.00000 -0.01096 -0.01089 1.03728 D26 3.14090 -0.00020 0.00000 -0.01070 -0.01064 3.13027 D27 -1.05321 -0.00016 0.00000 -0.01092 -0.01085 -1.06406 D28 -3.14027 -0.00008 0.00000 0.01365 0.01366 -3.12662 D29 -1.05784 0.00015 0.00000 0.01360 0.01360 -1.04424 D30 1.05921 0.00010 0.00000 0.01324 0.01324 1.07245 D31 -0.97017 -0.00023 0.00000 -0.01239 -0.01222 -0.98239 D32 1.11226 -0.00001 0.00000 -0.01244 -0.01227 1.09999 D33 -3.05387 -0.00005 0.00000 -0.01280 -0.01263 -3.06651 D34 1.01073 -0.00009 0.00000 -0.01132 -0.01150 0.99924 D35 3.09316 0.00013 0.00000 -0.01138 -0.01155 3.08161 D36 -1.07298 0.00009 0.00000 -0.01174 -0.01191 -1.08489 Item Value Threshold Converged? Maximum Force 0.002962 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.086537 0.001800 NO RMS Displacement 0.026862 0.001200 NO Predicted change in Energy=-3.642139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170182 -1.570463 0.976694 2 6 0 0.141101 -0.088003 0.732222 3 6 0 1.605157 0.344011 1.075829 4 6 0 2.555795 -0.732896 1.608887 5 1 0 3.534640 -0.295621 1.821170 6 1 0 2.191064 -1.179603 2.536388 7 1 0 2.709332 -1.540737 0.890017 8 1 0 -1.191455 -1.795654 0.658528 9 1 0 0.498893 -2.229596 0.420248 10 1 0 -0.093286 -1.832867 2.035458 11 1 0 1.563769 1.149895 1.815440 12 1 0 2.056236 0.791322 0.185263 13 6 0 -0.872341 0.796040 1.469721 14 1 0 -1.899065 0.553145 1.182352 15 1 0 -0.788713 0.661189 2.553136 16 1 0 -0.706434 1.854844 1.254174 17 1 0 -0.003080 0.085375 -0.339970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534390 0.000000 3 C 2.612828 1.564660 0.000000 4 C 2.920982 2.648618 1.532186 0.000000 5 H 4.008001 3.570017 2.165079 1.092891 0.000000 6 H 2.856728 2.940910 2.190415 1.092169 1.760158 7 H 2.880972 2.954851 2.192261 1.092224 1.760254 8 H 1.093132 2.167304 3.545891 4.009303 5.092917 9 H 1.091674 2.193574 2.876989 2.807814 3.862461 10 H 1.093504 2.190414 2.923080 2.899919 3.945997 11 H 3.333231 2.174795 1.094616 2.138149 2.444153 12 H 3.340857 2.177181 1.093923 2.144646 2.458316 13 C 2.517228 1.533787 2.549015 3.756212 4.553759 14 H 2.746096 2.185399 3.512073 4.656352 5.536573 15 H 2.801432 2.177515 2.830839 3.744438 4.488056 16 H 3.478116 2.182981 2.767287 4.179038 4.788810 17 H 2.122104 1.095647 2.158195 3.318953 4.163069 6 7 8 9 10 6 H 0.000000 7 H 1.763393 0.000000 8 H 3.917563 3.915956 0.000000 9 H 2.905852 2.362467 1.761352 0.000000 10 H 2.428155 3.041717 1.761617 1.765496 0.000000 11 H 2.517901 3.067283 4.195945 3.808081 3.419226 12 H 3.070914 2.522244 4.178985 3.406829 3.863940 13 C 3.798077 4.315665 2.734363 3.483698 2.799667 14 H 4.643811 5.070220 2.508378 3.751621 3.111540 15 H 3.502551 4.455420 3.128548 3.816253 2.640441 16 H 4.387190 4.830118 3.730438 4.339459 3.819106 17 H 3.832475 3.393271 2.438750 2.487770 3.054578 11 12 13 14 15 11 H 0.000000 12 H 1.740281 0.000000 13 C 2.485833 3.197877 0.000000 14 H 3.570452 4.085991 1.093499 0.000000 15 H 2.513404 3.703713 1.094973 1.767371 0.000000 16 H 2.442498 3.147380 1.093184 1.766903 1.766035 17 H 2.869497 2.239422 2.129705 2.476093 3.052678 16 17 16 H 0.000000 17 H 2.483350 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8494064 3.4913527 2.6641507 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2832691937 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.34D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.004093 -0.004567 0.002011 Rot= 0.999999 0.001030 -0.000623 0.000401 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -197.825459571 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198392 0.000095718 0.000535873 2 6 0.000365449 -0.000298760 -0.000943646 3 6 -0.000384413 0.000153219 0.000936410 4 6 0.000168312 -0.000121344 -0.000483739 5 1 0.000005114 0.000003406 -0.000031284 6 1 0.000006133 0.000001254 -0.000039675 7 1 0.000040905 -0.000003242 -0.000024279 8 1 0.000007852 -0.000001119 0.000005403 9 1 -0.000020485 0.000003709 0.000007974 10 1 -0.000013880 0.000006159 -0.000003373 11 1 -0.000030211 -0.000009171 0.000036611 12 1 -0.000002029 0.000087147 0.000021645 13 6 -0.000006913 0.000039302 -0.000013891 14 1 0.000021048 0.000014143 -0.000007901 15 1 -0.000012157 0.000012605 -0.000011888 16 1 0.000014256 0.000042116 0.000008390 17 1 0.000039409 -0.000025141 0.000007369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943646 RMS 0.000234207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542640 RMS 0.000109883 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 91 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.61D-04 DEPred=-3.64D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.0735D+00 5.9024D-01 Trust test= 9.90D-01 RLast= 1.97D-01 DXMaxT set to 6.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00307 0.00382 0.01212 0.03630 Eigenvalues --- 0.03962 0.04217 0.04441 0.04566 0.04679 Eigenvalues --- 0.04781 0.04957 0.05058 0.05387 0.07767 Eigenvalues --- 0.10936 0.12045 0.12228 0.12373 0.12812 Eigenvalues --- 0.13157 0.14745 0.15043 0.15717 0.16408 Eigenvalues --- 0.17749 0.18495 0.23291 0.27884 0.28297 Eigenvalues --- 0.29212 0.31397 0.32741 0.33270 0.33615 Eigenvalues --- 0.33813 0.33973 0.34020 0.34232 0.34352 Eigenvalues --- 0.34607 0.34690 0.34935 0.357491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10224578D-06 EMin= 2.85637254D-03 Quartic linear search produced a step of 0.03164. Iteration 1 RMS(Cart)= 0.00176219 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89958 0.00003 -0.00001 0.00002 0.00001 2.89959 R2 2.06572 -0.00001 0.00000 -0.00002 -0.00002 2.06570 R3 2.06296 -0.00002 -0.00002 -0.00007 -0.00008 2.06288 R4 2.06642 -0.00000 0.00001 0.00003 0.00004 2.06646 R5 2.95678 -0.00006 -0.00000 -0.00039 -0.00039 2.95639 R6 2.89844 0.00004 -0.00004 0.00001 -0.00003 2.89841 R7 2.07047 -0.00002 0.00002 0.00004 0.00005 2.07053 R8 2.89541 0.00002 -0.00001 0.00003 0.00003 2.89544 R9 2.06853 0.00002 0.00001 0.00013 0.00015 2.06867 R10 2.06721 0.00002 -0.00001 0.00001 -0.00001 2.06721 R11 2.06527 0.00000 -0.00000 0.00000 0.00000 2.06527 R12 2.06390 -0.00004 -0.00001 -0.00013 -0.00014 2.06376 R13 2.06400 0.00002 0.00001 0.00013 0.00014 2.06415 R14 2.06641 -0.00002 0.00000 -0.00004 -0.00004 2.06637 R15 2.06920 -0.00001 -0.00000 -0.00003 -0.00003 2.06917 R16 2.06582 0.00004 -0.00000 0.00009 0.00009 2.06591 A1 1.92005 0.00000 -0.00001 0.00001 0.00000 1.92005 A2 1.95821 0.00002 -0.00001 -0.00011 -0.00012 1.95810 A3 1.95179 -0.00001 0.00002 0.00011 0.00013 1.95192 A4 1.87534 -0.00001 0.00001 0.00003 0.00005 1.87539 A5 1.87347 -0.00001 -0.00002 -0.00011 -0.00012 1.87335 A6 1.88130 0.00000 0.00000 0.00005 0.00006 1.88136 A7 2.00601 0.00017 -0.00025 0.00085 0.00059 2.00660 A8 1.92433 -0.00020 0.00105 0.00013 0.00119 1.92552 A9 1.85679 0.00014 -0.00081 -0.00011 -0.00092 1.85587 A10 1.93213 -0.00008 -0.00002 0.00001 -0.00001 1.93212 A11 1.86957 -0.00002 -0.00002 -0.00072 -0.00075 1.86881 A12 1.86752 0.00001 0.00000 -0.00029 -0.00028 1.86724 A13 2.05205 0.00015 0.00001 0.00052 0.00052 2.05257 A14 1.89260 -0.00009 0.00001 -0.00090 -0.00091 1.89170 A15 1.89648 -0.00001 -0.00002 0.00068 0.00065 1.89713 A16 1.88162 0.00019 -0.00098 -0.00004 -0.00102 1.88060 A17 1.89103 -0.00025 0.00099 0.00001 0.00100 1.89204 A18 1.83861 0.00001 0.00000 -0.00038 -0.00036 1.83824 A19 1.91990 -0.00003 0.00001 -0.00020 -0.00018 1.91972 A20 1.95598 0.00001 -0.00003 0.00005 0.00002 1.95600 A21 1.95853 0.00001 0.00002 0.00013 0.00015 1.95868 A22 1.87318 0.00002 0.00001 0.00029 0.00030 1.87348 A23 1.87326 -0.00002 -0.00001 -0.00034 -0.00035 1.87291 A24 1.87902 -0.00000 -0.00000 0.00006 0.00006 1.87908 A25 1.94551 -0.00001 0.00000 -0.00003 -0.00003 1.94548 A26 1.93298 0.00002 -0.00002 0.00028 0.00026 1.93324 A27 1.94246 0.00000 0.00000 -0.00017 -0.00017 1.94229 A28 1.88008 -0.00000 0.00001 0.00002 0.00004 1.88012 A29 1.88160 -0.00000 -0.00000 -0.00002 -0.00002 1.88157 A30 1.87841 -0.00002 0.00000 -0.00009 -0.00009 1.87832 D1 -3.08595 -0.00011 0.00041 0.00026 0.00066 -3.08529 D2 0.99891 0.00004 -0.00024 -0.00055 -0.00080 0.99811 D3 -1.02011 0.00006 -0.00035 -0.00022 -0.00057 -1.02068 D4 -0.99931 -0.00011 0.00041 0.00023 0.00065 -0.99866 D5 3.08555 0.00004 -0.00024 -0.00057 -0.00081 3.08474 D6 1.06653 0.00006 -0.00034 -0.00024 -0.00058 1.06595 D7 1.11709 -0.00010 0.00042 0.00031 0.00073 1.11782 D8 -1.08124 0.00005 -0.00023 -0.00050 -0.00073 -1.08197 D9 -3.10026 0.00007 -0.00033 -0.00017 -0.00050 -3.10076 D10 0.00000 0.00054 0.00000 0.00000 -0.00000 0.00000 D11 -2.13863 0.00026 0.00132 0.00043 0.00174 -2.13688 D12 2.15459 0.00030 0.00132 0.00099 0.00230 2.15689 D13 2.19430 0.00033 0.00121 0.00088 0.00209 2.19638 D14 0.05567 0.00005 0.00253 0.00130 0.00383 0.05950 D15 -1.93430 0.00009 0.00253 0.00186 0.00439 -1.92991 D16 -2.05864 0.00028 0.00119 0.00013 0.00132 -2.05732 D17 2.08591 -0.00000 0.00251 0.00056 0.00306 2.08898 D18 0.09594 0.00004 0.00251 0.00111 0.00362 0.09957 D19 -0.97500 -0.00003 0.00007 -0.00151 -0.00144 -0.97643 D20 1.11799 -0.00003 0.00008 -0.00131 -0.00123 1.11676 D21 -3.07633 -0.00003 0.00007 -0.00135 -0.00127 -3.07761 D22 3.06880 -0.00003 -0.00038 -0.00275 -0.00313 3.06566 D23 -1.12140 -0.00003 -0.00037 -0.00255 -0.00292 -1.12432 D24 0.96746 -0.00003 -0.00038 -0.00259 -0.00297 0.96449 D25 1.03728 0.00004 -0.00034 -0.00173 -0.00207 1.03521 D26 3.13027 0.00004 -0.00034 -0.00153 -0.00186 3.12841 D27 -1.06406 0.00004 -0.00034 -0.00157 -0.00191 -1.06597 D28 -3.12662 -0.00010 0.00043 0.00155 0.00199 -3.12463 D29 -1.04424 -0.00008 0.00043 0.00182 0.00225 -1.04199 D30 1.07245 -0.00007 0.00042 0.00203 0.00245 1.07490 D31 -0.98239 0.00004 -0.00039 0.00068 0.00030 -0.98208 D32 1.09999 0.00006 -0.00039 0.00095 0.00056 1.10055 D33 -3.06651 0.00008 -0.00040 0.00116 0.00077 -3.06574 D34 0.99924 0.00002 -0.00036 0.00023 -0.00014 0.99910 D35 3.08161 0.00004 -0.00037 0.00050 0.00012 3.08173 D36 -1.08489 0.00006 -0.00038 0.00071 0.00033 -1.08456 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005552 0.001800 NO RMS Displacement 0.001762 0.001200 NO Predicted change in Energy=-8.823240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170775 -1.571233 0.977500 2 6 0 0.140837 -0.088798 0.733254 3 6 0 1.604841 0.343471 1.075824 4 6 0 2.556704 -0.732738 1.608146 5 1 0 3.534741 -0.294153 1.821454 6 1 0 2.191985 -1.181233 2.534699 7 1 0 2.712271 -1.539399 0.888273 8 1 0 -1.192068 -1.796162 0.659252 9 1 0 0.498215 -2.230301 0.420959 10 1 0 -0.094092 -1.833929 2.036230 11 1 0 1.562843 1.148050 1.816933 12 1 0 2.054993 0.793240 0.186031 13 6 0 -0.872291 0.796825 1.469260 14 1 0 -1.898922 0.555759 1.180115 15 1 0 -0.790770 0.661939 2.552815 16 1 0 -0.704145 1.855381 1.253981 17 1 0 -0.002935 0.083662 -0.339168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534396 0.000000 3 C 2.613153 1.564455 0.000000 4 C 2.922316 2.648869 1.532199 0.000000 5 H 4.009244 3.570004 2.164957 1.092892 0.000000 6 H 2.856502 2.940378 2.190382 1.092094 1.760291 7 H 2.884601 2.956441 2.192435 1.092300 1.760091 8 H 1.093122 2.167303 3.546021 4.010557 5.094062 9 H 1.091630 2.193463 2.877112 2.808823 3.864007 10 H 1.093526 2.190530 2.924009 2.902172 3.947844 11 H 3.332353 2.173995 1.094694 2.137456 2.443022 12 H 3.342334 2.177484 1.093920 2.145398 2.459001 13 C 2.518263 1.533773 2.548824 3.757241 4.553702 14 H 2.748025 2.185351 3.511738 4.657901 5.536999 15 H 2.802332 2.177682 2.832292 3.747413 4.489883 16 H 3.478880 2.182884 2.765688 4.178149 4.786509 17 H 2.121429 1.095675 2.157464 3.318177 4.162473 6 7 8 9 10 6 H 0.000000 7 H 1.763434 0.000000 8 H 3.917558 3.919469 0.000000 9 H 2.904704 2.365961 1.761340 0.000000 10 H 2.429122 3.046346 1.761547 1.765514 0.000000 11 H 2.517254 3.066916 4.195014 3.807287 3.418439 12 H 3.071409 2.523165 4.179994 3.408893 3.865724 13 C 3.799692 4.317935 2.735315 3.484352 2.801413 14 H 4.646242 5.073259 2.510472 3.752961 3.114636 15 H 3.506342 4.459583 3.128718 3.817243 2.642267 16 H 4.387348 4.830131 3.731693 4.339630 3.820351 17 H 3.831025 3.393122 2.438158 2.486638 3.054175 11 12 13 14 15 11 H 0.000000 12 H 1.740098 0.000000 13 C 2.484775 3.196197 0.000000 14 H 3.569336 4.083876 1.093476 0.000000 15 H 2.513428 3.703684 1.094957 1.767366 0.000000 16 H 2.440586 3.143486 1.093233 1.766908 1.766006 17 H 2.869382 2.239287 2.129505 2.475048 3.052647 16 17 16 H 0.000000 17 H 2.483708 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8481392 3.4906115 2.6627611 Standard basis: 6-311+G(2d,p) (5D, 7F) 207 basis functions, 306 primitive gaussians, 217 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.2696307076 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 207 RedAO= T EigKep= 1.34D-05 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241371/Gau-178549.chk" B after Tr= -0.000396 -0.000693 0.000235 Rot= 1.000000 0.000104 -0.000080 0.000015 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -197.825460501 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221292 0.000165226 0.000699378 2 6 0.000397166 -0.000296615 -0.001296572 3 6 -0.000392797 0.000281613 0.001315734 4 6 0.000211139 -0.000162669 -0.000701214 5 1 0.000001138 -0.000001059 -0.000005289 6 1 -0.000005859 0.000000986 -0.000006608 7 1 0.000008465 -0.000000690 -0.000001995 8 1 0.000001374 0.000002913 -0.000001458 9 1 0.000006224 -0.000000462 -0.000001569 10 1 -0.000006192 -0.000001100 -0.000002112 11 1 -0.000000551 0.000004163 0.000003641 12 1 0.000000239 0.000001279 0.000000904 13 6 -0.000011865 -0.000006764 -0.000007012 14 1 0.000004738 0.000002161 0.000000420 15 1 0.000001589 0.000003179 0.000001197 16 1 0.000004986 0.000004129 0.000001673 17 1 0.000001497 0.000003712 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315734 RMS 0.000313749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649817 RMS 0.000124725 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 91 out of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.29D-07 DEPred=-8.82D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.19D-02 DXMaxT set to 6.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00292 0.00303 0.00378 0.01173 0.03625 Eigenvalues --- 0.03957 0.04218 0.04439 0.04565 0.04674 Eigenvalues --- 0.04777 0.04959 0.05026 0.05368 0.07768 Eigenvalues --- 0.10959 0.12044 0.12227 0.12373 0.12835 Eigenvalues --- 0.13152 0.14739 0.15081 0.15714 0.16371 Eigenvalues --- 0.17830 0.18493 0.23174 0.27917 0.28293 Eigenvalues --- 0.29208 0.31300 0.32741 0.33279 0.33617 Eigenvalues --- 0.33810 0.33965 0.34017 0.34232 0.34346 Eigenvalues --- 0.34606 0.34675 0.34904 0.357391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.46486482D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04867 -0.04867 Iteration 1 RMS(Cart)= 0.00027095 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89959 -0.00000 0.00000 -0.00001 -0.00001 2.89958 R2 2.06570 -0.00000 -0.00000 -0.00000 -0.00001 2.06570 R3 2.06288 0.00001 -0.00000 0.00002 0.00001 2.06290 R4 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06647 R5 2.95639 0.00000 -0.00002 -0.00000 -0.00002 2.95637 R6 2.89841 -0.00000 -0.00000 -0.00001 -0.00001 2.89840 R7 2.07053 -0.00000 0.00000 0.00000 0.00000 2.07053 R8 2.89544 -0.00000 0.00000 -0.00002 -0.00002 2.89542 R9 2.06867 0.00001 0.00001 0.00002 0.00003 2.06870 R10 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R11 2.06527 0.00000 0.00000 0.00000 0.00000 2.06527 R12 2.06376 -0.00001 -0.00001 -0.00001 -0.00002 2.06374 R13 2.06415 0.00000 0.00001 0.00001 0.00001 2.06416 R14 2.06637 -0.00000 -0.00000 -0.00001 -0.00001 2.06636 R15 2.06917 0.00000 -0.00000 0.00001 0.00000 2.06917 R16 2.06591 0.00000 0.00000 0.00001 0.00001 2.06592 A1 1.92005 -0.00000 0.00000 -0.00000 -0.00000 1.92005 A2 1.95810 -0.00000 -0.00001 -0.00003 -0.00003 1.95806 A3 1.95192 0.00000 0.00001 0.00002 0.00003 1.95195 A4 1.87539 0.00000 0.00000 0.00002 0.00002 1.87541 A5 1.87335 -0.00000 -0.00001 -0.00001 -0.00002 1.87333 A6 1.88136 0.00000 0.00000 -0.00000 0.00000 1.88136 A7 2.00660 0.00009 0.00003 0.00000 0.00003 2.00663 A8 1.92552 -0.00029 0.00006 -0.00003 0.00003 1.92555 A9 1.85587 0.00021 -0.00004 0.00002 -0.00003 1.85584 A10 1.93212 0.00001 -0.00000 0.00006 0.00006 1.93218 A11 1.86881 -0.00000 -0.00004 -0.00002 -0.00006 1.86875 A12 1.86724 -0.00001 -0.00001 -0.00003 -0.00004 1.86720 A13 2.05257 0.00002 0.00003 0.00004 0.00007 2.05264 A14 1.89170 -0.00002 -0.00004 -0.00001 -0.00005 1.89164 A15 1.89713 0.00000 0.00003 -0.00003 -0.00000 1.89713 A16 1.88060 0.00025 -0.00005 0.00001 -0.00004 1.88056 A17 1.89204 -0.00026 0.00005 -0.00000 0.00005 1.89208 A18 1.83824 0.00000 -0.00002 -0.00001 -0.00003 1.83821 A19 1.91972 -0.00000 -0.00001 -0.00002 -0.00003 1.91968 A20 1.95600 -0.00001 0.00000 -0.00003 -0.00003 1.95597 A21 1.95868 0.00001 0.00001 0.00003 0.00003 1.95871 A22 1.87348 0.00001 0.00001 0.00006 0.00007 1.87355 A23 1.87291 -0.00000 -0.00002 -0.00005 -0.00007 1.87284 A24 1.87908 0.00000 0.00000 0.00002 0.00003 1.87911 A25 1.94548 -0.00000 -0.00000 0.00000 0.00000 1.94549 A26 1.93324 0.00000 0.00001 -0.00000 0.00001 1.93325 A27 1.94229 -0.00000 -0.00001 -0.00001 -0.00002 1.94227 A28 1.88012 0.00000 0.00000 0.00001 0.00001 1.88013 A29 1.88157 0.00000 -0.00000 0.00002 0.00002 1.88160 A30 1.87832 -0.00000 -0.00000 -0.00003 -0.00003 1.87829 D1 -3.08529 -0.00011 0.00003 0.00057 0.00060 -3.08468 D2 0.99811 0.00004 -0.00004 0.00051 0.00048 0.99859 D3 -1.02068 0.00008 -0.00003 0.00056 0.00053 -1.02015 D4 -0.99866 -0.00011 0.00003 0.00058 0.00061 -0.99805 D5 3.08474 0.00004 -0.00004 0.00052 0.00048 3.08522 D6 1.06595 0.00008 -0.00003 0.00056 0.00053 1.06648 D7 1.11782 -0.00011 0.00004 0.00057 0.00061 1.11843 D8 -1.08197 0.00004 -0.00004 0.00051 0.00048 -1.08149 D9 -3.10076 0.00008 -0.00002 0.00056 0.00053 -3.10023 D10 0.00000 0.00065 -0.00000 0.00000 -0.00000 0.00000 D11 -2.13688 0.00031 0.00008 -0.00003 0.00005 -2.13683 D12 2.15689 0.00032 0.00011 0.00000 0.00011 2.15700 D13 2.19638 0.00034 0.00010 0.00001 0.00011 2.19650 D14 0.05950 0.00000 0.00019 -0.00002 0.00016 0.05966 D15 -1.92991 0.00001 0.00021 0.00001 0.00023 -1.92969 D16 -2.05732 0.00034 0.00006 -0.00001 0.00006 -2.05727 D17 2.08898 -0.00000 0.00015 -0.00004 0.00011 2.08908 D18 0.09957 0.00000 0.00018 -0.00001 0.00017 0.09974 D19 -0.97643 -0.00006 -0.00007 0.00014 0.00007 -0.97637 D20 1.11676 -0.00006 -0.00006 0.00015 0.00009 1.11685 D21 -3.07761 -0.00007 -0.00006 0.00011 0.00005 -3.07756 D22 3.06566 0.00003 -0.00015 0.00011 -0.00004 3.06562 D23 -1.12432 0.00003 -0.00014 0.00012 -0.00002 -1.12434 D24 0.96449 0.00003 -0.00014 0.00008 -0.00006 0.96443 D25 1.03521 0.00003 -0.00010 0.00012 0.00002 1.03523 D26 3.12841 0.00003 -0.00009 0.00014 0.00005 3.12845 D27 -1.06597 0.00003 -0.00009 0.00010 0.00000 -1.06596 D28 -3.12463 -0.00013 0.00010 0.00034 0.00044 -3.12419 D29 -1.04199 -0.00013 0.00011 0.00038 0.00049 -1.04151 D30 1.07490 -0.00013 0.00012 0.00040 0.00052 1.07542 D31 -0.98208 0.00007 0.00001 0.00037 0.00038 -0.98170 D32 1.10055 0.00007 0.00003 0.00040 0.00043 1.10098 D33 -3.06574 0.00007 0.00004 0.00043 0.00047 -3.06527 D34 0.99910 0.00007 -0.00001 0.00035 0.00035 0.99944 D35 3.08173 0.00007 0.00001 0.00039 0.00040 3.08213 D36 -1.08456 0.00007 0.00002 0.00042 0.00043 -1.08412 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.006553D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5645 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5338 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0921 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0923 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,15) 1.095 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0107 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1906 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.837 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4519 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.335 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7938 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9697 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 110.324 -DE/DX = -0.0003 ! ! A9 A(1,2,17) 106.3333 -DE/DX = 0.0002 ! ! A10 A(3,2,13) 110.7024 -DE/DX = 0.0 ! ! A11 A(3,2,17) 107.0752 -DE/DX = 0.0 ! ! A12 A(13,2,17) 106.985 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.6035 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.3862 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6977 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.7507 -DE/DX = 0.0003 ! ! A17 A(4,3,12) 108.4057 -DE/DX = -0.0003 ! ! A18 A(11,3,12) 105.3235 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9918 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0704 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2239 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3423 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.31 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6635 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.468 -DE/DX = 0.0 ! ! A26 A(2,13,15) 110.7665 -DE/DX = 0.0 ! ! A27 A(2,13,16) 111.2851 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.723 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8062 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6198 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.7739 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) 57.1875 -DE/DX = 0.0 ! ! D3 D(8,1,2,17) -58.4806 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -57.2191 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 176.7424 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 61.0742 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 64.0464 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -61.9921 -DE/DX = 0.0 ! ! D9 D(10,1,2,17) -177.6603 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 0.0002 -DE/DX = 0.0006 ! ! D11 D(1,2,3,11) -122.4344 -DE/DX = 0.0003 ! ! D12 D(1,2,3,12) 123.5808 -DE/DX = 0.0003 ! ! D13 D(13,2,3,4) 125.8434 -DE/DX = 0.0003 ! ! D14 D(13,2,3,11) 3.4088 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -110.576 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -117.8759 -DE/DX = 0.0003 ! ! D17 D(17,2,3,11) 119.6895 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) 5.7047 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) -55.9455 -DE/DX = -0.0001 ! ! D20 D(1,2,13,15) 63.9858 -DE/DX = -0.0001 ! ! D21 D(1,2,13,16) -176.3341 -DE/DX = -0.0001 ! ! D22 D(3,2,13,14) 175.6496 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -64.4191 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 55.2611 -DE/DX = 0.0 ! ! D25 D(17,2,13,14) 59.3131 -DE/DX = 0.0 ! ! D26 D(17,2,13,15) 179.2444 -DE/DX = 0.0 ! ! D27 D(17,2,13,16) -61.0754 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.0281 -DE/DX = -0.0001 ! ! D29 D(2,3,4,6) -59.7019 -DE/DX = -0.0001 ! ! D30 D(2,3,4,7) 61.5871 -DE/DX = -0.0001 ! ! D31 D(11,3,4,5) -56.2693 -DE/DX = 0.0001 ! ! D32 D(11,3,4,6) 63.057 -DE/DX = 0.0001 ! ! D33 D(11,3,4,7) -175.654 -DE/DX = 0.0001 ! ! D34 D(12,3,4,5) 57.2441 -DE/DX = 0.0001 ! ! D35 D(12,3,4,6) 176.5704 -DE/DX = 0.0001 ! ! D36 D(12,3,4,7) -62.1407 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -197.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.825460 -0.825684 -0.826072 -0.826599 -0.827237 R1 1.534312 1.534293 1.534101 1.533854 1.533593 R2 1.093136 1.093125 1.093174 1.093171 1.093194 R3 1.091634 1.091419 1.091260 1.091123 1.091024 R4 1.093524 1.093835 1.094091 1.094388 1.094648 R5 1.564543 1.563532 1.562227 1.560340 1.558182 R6 1.533735 1.533183 1.532644 1.532164 1.531819 R7 1.095684 1.096059 1.096418 1.096872 1.097274 R8 1.532159 1.532092 1.531811 1.531669 1.531371 R9 1.094716 1.095104 1.095463 1.095927 1.096332 R10 1.093929 1.093772 1.093763 1.093737 1.093806 R11 1.092896 1.092896 1.092879 1.092865 1.092866 R12 1.092082 1.091842 1.091663 1.091502 1.091390 R13 1.092313 1.092630 1.092912 1.093195 1.093462 R14 1.093480 1.093404 1.093391 1.093342 1.093304 R15 1.094950 1.094924 1.094885 1.094864 1.094829 R16 1.093250 1.093280 1.093368 1.093403 1.093454 A1 110.015905 110.009200 110.011895 110.032619 110.062130 A2 112.193498 112.159134 112.122549 112.092373 112.063299 A3 111.839496 111.864239 111.888027 111.879064 111.864362 A4 107.448956 107.486611 107.523921 107.550243 107.573127 A5 107.331411 107.309243 107.276152 107.270229 107.265019 A6 107.789182 107.791171 107.797729 107.797702 107.796096 A7 114.969654 115.005490 115.011102 114.970784 114.894731 A8 110.335011 110.587797 110.833469 111.046714 111.231801 A9 106.341360 106.116618 105.953821 105.837434 105.776330 A10 110.696660 110.710607 110.684658 110.665435 110.630804 A11 107.067214 106.984641 106.904219 106.842183 106.796559 A12 106.978991 106.954235 106.950471 106.961177 106.988594 A13 117.610556 117.603634 117.554636 117.485172 117.383498 A14 108.378213 108.296290 108.197203 108.142166 108.093280 A15 108.697243 108.740394 108.733495 108.730157 108.697861 A16 107.752047 107.510594 107.355453 107.235550 107.188437 A17 108.404798 108.693688 108.979665 109.215691 109.423585 A18 105.323932 105.317204 105.344230 105.359208 105.391007 A19 109.994691 110.002663 110.032399 110.061099 110.110803 A20 112.071967 112.005661 111.944042 111.886218 111.844071 A21 112.223850 112.264550 112.270957 112.271369 112.252009 A22 107.343415 107.387380 107.425506 107.458162 107.476950 A23 107.303274 107.280948 107.258670 107.254775 107.250380 A24 107.664301 107.662148 107.674326 107.677329 107.676790 A25 111.472138 111.467496 111.468831 111.473328 111.478532 A26 110.768904 110.749477 110.756220 110.753059 110.756796 A27 111.284691 111.272893 111.267818 111.263200 111.259158 A28 107.723745 107.760207 107.772082 107.787156 107.793794 A29 107.805216 107.803499 107.800070 107.791836 107.786801 A30 107.613378 107.616694 107.605065 107.601725 107.594920 D1 -176.756963 -176.711813 -176.825016 -177.157382 -177.588443 D2 57.203048 56.985497 56.692473 56.235481 55.754668 D3 -58.468038 -58.658873 -58.979643 -59.490576 -60.061985 D4 -57.200489 -57.134742 -57.222886 -57.527728 -57.928969 D5 176.759522 176.562568 176.294603 175.865136 175.414142 D6 61.088436 60.918199 60.622486 60.139079 59.597488 D7 64.062857 64.124380 64.035634 63.702701 63.268040 D8 -61.977132 -62.178310 -62.446877 -62.904435 -63.388849 D9 -177.648218 -177.822680 -178.118994 -178.630492 -179.205503 D10 -0.000063 4.000148 8.000190 12.000138 16.000167 D11 -122.434988 -118.038587 -113.715283 -109.462050 -105.288905 D12 123.584126 128.008724 132.355126 136.620929 140.798434 D13 125.853295 130.239766 134.558872 138.802126 142.964221 D14 3.418370 8.201032 12.843399 17.339938 21.675149 D15 -110.562516 -105.751658 -101.086192 -96.577083 -92.237512 D16 -117.880773 -113.563706 -109.308601 -105.097954 -100.947208 D17 119.684302 124.397560 128.975926 133.439857 137.763720 D18 5.703416 10.444870 15.046335 19.522836 23.851058 D19 -55.945547 -56.322446 -56.756498 -57.109257 -57.526622 D20 63.991105 63.644120 63.230492 62.897641 62.494641 D21 -176.335393 -176.698868 -177.125996 -177.468183 -177.879925 D22 175.645560 175.013165 174.398526 173.945575 173.510043 D23 -64.417788 -65.020268 -65.614484 -66.047527 -66.468694 D24 55.255714 54.636744 54.029028 53.586649 53.156740 D25 59.324959 58.797787 58.294709 57.919582 57.540888 D26 179.261610 178.764354 178.281699 177.926480 177.562151 D27 -61.064888 -61.578635 -62.074788 -62.439344 -62.812414 D28 -178.976461 -178.973375 -179.152871 -179.439995 -179.889173 D29 -59.645834 -59.624923 -59.776396 -60.040660 -60.460318 D30 61.645248 61.644714 61.469067 61.167198 60.702560 D31 -56.222106 -56.532192 -57.004363 -57.509568 -58.130974 D32 63.108522 62.816261 62.372112 61.889766 61.297881 D33 -175.600397 -175.914102 -176.382425 -176.902375 -177.539241 D34 57.291959 56.994606 56.615473 56.182100 55.675818 D35 176.622587 176.343059 175.991948 175.581435 175.104673 D36 -62.086331 -62.387304 -62.762589 -63.210707 -63.732449 6 7 8 9 10 Eigenvalues -- -0.827956 -0.828721 -0.829502 -0.830270 -0.830997 R1 1.533420 1.533181 1.533037 1.532896 1.532855 R2 1.093188 1.093191 1.093172 1.093189 1.093164 R3 1.090936 1.090911 1.090870 1.090887 1.090898 R4 1.094855 1.095063 1.095223 1.095338 1.095413 R5 1.555926 1.553242 1.550665 1.548310 1.546104 R6 1.531601 1.531410 1.531257 1.531344 1.531434 R7 1.097661 1.097981 1.098261 1.098482 1.098621 R8 1.530953 1.530805 1.530738 1.530439 1.530241 R9 1.096746 1.097059 1.097367 1.097541 1.097676 R10 1.093902 1.094041 1.094164 1.094381 1.094550 R11 1.092847 1.092819 1.092777 1.092765 1.092742 R12 1.091319 1.091259 1.091188 1.091214 1.091253 R13 1.093699 1.093922 1.094081 1.094225 1.094353 R14 1.093244 1.093187 1.093137 1.093111 1.093065 R15 1.094789 1.094755 1.094742 1.094722 1.094691 R16 1.093480 1.093517 1.093537 1.093529 1.093494 A1 110.100709 110.151733 110.215053 110.295178 110.373102 A2 112.032711 112.024757 112.023131 112.016348 112.021130 A3 111.822445 111.766779 111.679257 111.594499 111.482503 A4 107.588939 107.596404 107.597655 107.593028 107.585659 A5 107.278790 107.289137 107.310052 107.334800 107.370240 A6 107.803740 107.800463 107.806962 107.800508 107.804912 A7 114.781456 114.640036 114.450806 114.251685 114.025721 A8 111.374803 111.468088 111.514137 111.511909 111.469978 A9 105.782020 105.844913 105.959499 106.116673 106.311963 A10 110.577160 110.525825 110.487494 110.455501 110.437041 A11 106.777905 106.775490 106.805479 106.822375 106.868282 A12 107.032023 107.086010 107.146857 107.235380 107.313690 A13 117.250528 117.086525 116.892632 116.688176 116.453019 A14 108.068018 108.070292 108.106529 108.130805 108.192779 A15 108.636345 108.583186 108.522407 108.474869 108.414242 A16 107.211603 107.294438 107.432601 107.604274 107.831890 A17 109.594395 109.707580 109.761780 109.786130 109.763757 A18 105.432785 105.471853 105.524445 105.583866 105.643748 A19 110.178877 110.222287 110.288707 110.362743 110.448051 A20 111.819771 111.798447 111.783774 111.790421 111.815362 A21 112.202777 112.150903 112.059528 111.970757 111.862426 A22 107.481969 107.490644 107.496870 107.486913 107.467188 A23 107.248764 107.267610 107.291891 107.317371 107.340297 A24 107.680488 107.685876 107.699034 107.693506 107.689508 A25 111.478188 111.465255 111.451934 111.447127 111.423438 A26 110.757634 110.764909 110.775213 110.789502 110.796534 A27 111.250400 111.264293 111.278964 111.286977 111.297221 A28 107.799730 107.794736 107.781318 107.762737 107.748391 A29 107.788662 107.786359 107.786536 107.785277 107.792748 A30 107.595886 107.594536 107.595498 107.596844 107.610623 D1 -178.174318 -178.866815 -179.587944 179.771356 179.145392 D2 55.212883 54.627899 54.076324 53.644695 53.262698 D3 -60.730467 -61.462988 -62.176813 -62.804360 -63.372351 D4 -58.488825 -59.142666 -59.820479 -60.417212 -60.996449 D5 174.898376 174.352048 173.843788 173.456127 173.120857 D6 58.955026 58.261161 57.590652 57.007072 56.485808 D7 62.666237 61.962746 61.229816 60.559766 59.910252 D8 -63.946562 -64.542540 -65.105916 -65.566895 -65.972442 D9 -179.889912 179.366574 178.640947 177.984050 177.392510 D10 20.000165 24.000161 28.000146 32.000160 36.000096 D11 -101.206836 -97.204460 -93.281347 -89.385259 -85.570812 D12 144.875762 148.858164 152.731956 156.570197 160.313657 D13 147.021491 150.989799 154.866535 158.676367 162.424170 D14 25.814489 29.785178 33.585041 37.290947 40.853261 D15 -88.102913 -84.152199 -80.401656 -76.753597 -73.262269 D16 -96.876801 -92.872412 -88.926405 -85.018544 -81.161342 D17 141.916197 145.922966 149.792102 153.596036 157.267750 D18 27.998795 31.985590 35.805405 39.551492 43.152219 D19 -57.943136 -58.211485 -58.488888 -58.704963 -58.842284 D20 62.085965 61.807601 61.511319 61.278180 61.111716 D21 -178.292584 -178.558691 -178.837269 -179.053943 -179.191623 D22 173.174080 173.061869 173.031443 173.107981 173.318204 D23 -66.796819 -66.919045 -66.968351 -66.908876 -66.727796 D24 52.824632 52.714663 52.683061 52.759001 52.968865 D25 57.230560 57.117534 57.037105 57.060233 57.181105 D26 177.259661 177.136620 177.037311 177.043376 177.135106 D27 -63.118888 -63.229671 -63.311277 -63.288747 -63.168234 D28 179.516289 178.776213 178.011395 177.255607 176.456031 D29 -61.018865 -61.732887 -62.455027 -63.169445 -63.920274 D30 60.096122 59.336784 58.556193 57.776435 56.961511 D31 -58.831084 -59.614061 -60.354081 -61.082247 -61.782809 D32 60.633762 59.876839 59.179497 58.492701 57.840886 D33 -178.251251 -179.053490 -179.809283 179.438581 178.722671 D34 55.121391 54.484608 53.907462 53.353979 52.835744 D35 174.586237 173.975508 173.441040 172.928927 172.459439 D36 -64.298776 -64.954821 -65.547740 -66.125193 -66.658776 11 12 13 14 15 Eigenvalues -- -0.831662 -0.832243 -0.832726 -0.833103 -0.833369 R1 1.532750 1.532834 1.532869 1.533008 1.533098 R2 1.093156 1.093127 1.093122 1.093084 1.093081 R3 1.090970 1.091018 1.091123 1.091214 1.091348 R4 1.095469 1.095488 1.095463 1.095402 1.095314 R5 1.544001 1.542303 1.540743 1.539692 1.538950 R6 1.531543 1.531740 1.531977 1.532225 1.532491 R7 1.098739 1.098776 1.098728 1.098667 1.098540 R8 1.530254 1.530081 1.530216 1.530133 1.530214 R9 1.097763 1.097764 1.097718 1.097603 1.097470 R10 1.094739 1.094913 1.095056 1.095224 1.095346 R11 1.092708 1.092699 1.092662 1.092655 1.092639 R12 1.091290 1.091361 1.091444 1.091564 1.091689 R13 1.094386 1.094460 1.094393 1.094381 1.094285 R14 1.093062 1.093036 1.093040 1.093038 1.093050 R15 1.094710 1.094682 1.094715 1.094716 1.094726 R16 1.093492 1.093446 1.093391 1.093348 1.093286 A1 110.458603 110.542036 110.630220 110.704926 110.789715 A2 112.041641 112.054519 112.082399 112.103041 112.130040 A3 111.374598 111.256631 111.146579 111.028517 110.919693 A4 107.567823 107.556034 107.522299 107.513687 107.488179 A5 107.397083 107.432135 107.466190 107.496279 107.524364 A6 107.799055 107.799949 107.794226 107.797632 107.792641 A7 113.786953 113.544942 113.306396 113.094507 112.878813 A8 111.396212 111.287565 111.161665 111.006024 110.852006 A9 106.526151 106.760490 107.001489 107.227398 107.448373 A10 110.419804 110.427470 110.425634 110.451725 110.477956 A11 106.937010 107.001509 107.093347 107.162816 107.264390 A12 107.396538 107.475807 107.544154 107.621166 107.670886 A13 116.242242 116.003910 115.799795 115.596486 115.409566 A14 108.262077 108.348808 108.423862 108.513773 108.599070 A15 108.366830 108.317890 108.298881 108.275956 108.286326 A16 108.064409 108.333292 108.593122 108.851074 109.098052 A17 109.684928 109.586759 109.441342 109.292944 109.112658 A18 105.707771 105.766829 105.824975 105.873409 105.916273 A19 110.512788 110.605429 110.660132 110.736031 110.792631 A20 111.840233 111.882220 111.919567 111.975539 112.024033 A21 111.746584 111.631151 111.510155 111.400817 111.291857 A22 107.454401 107.424945 107.405230 107.374041 107.352082 A23 107.378769 107.398474 107.440271 107.460290 107.488911 A24 107.692897 107.683237 107.692798 107.680681 107.678750 A25 111.416478 111.391229 111.377015 111.363279 111.347796 A26 110.814225 110.824958 110.839399 110.847705 110.859298 A27 111.324079 111.335797 111.355324 111.372501 111.378217 A28 107.715228 107.695777 107.664334 107.641322 107.617740 A29 107.789005 107.799100 107.801793 107.808231 107.819294 A30 107.607672 107.620046 107.627835 107.631889 107.642430 D1 178.613438 178.242240 178.014213 178.142102 178.448473 D2 53.006924 52.905786 52.967698 53.347107 53.902495 D3 -63.814287 -64.090725 -64.185477 -63.947621 -63.498288 D4 -61.479211 -61.799835 -61.991680 -61.809591 -61.459083 D5 172.914275 172.863711 172.961805 173.395415 173.994939 D6 56.093063 55.867200 55.808630 56.100687 56.594156 D7 59.358111 58.964531 58.707364 58.825326 59.111910 D8 -66.248404 -66.371922 -66.339150 -65.969668 -65.434068 D9 176.930385 176.631566 176.507675 176.735604 177.165149 D10 40.000027 44.000105 47.999880 51.999921 55.999945 D11 -81.784697 -78.039938 -74.297495 -70.563841 -66.823103 D12 164.013512 167.669694 171.315215 174.957617 178.598585 D13 166.122516 169.794883 173.441963 177.095114 -179.249935 D14 44.337792 47.754840 51.144588 54.531352 57.927016 D15 -69.863999 -66.535528 -63.242702 -59.947190 -56.651295 D16 -77.334514 -73.527009 -69.746947 -65.948056 -62.160955 D17 160.880762 164.432948 167.955678 171.488182 175.015996 D18 46.678971 50.142580 53.568388 57.009640 60.437684 D19 -58.883998 -58.837821 -58.631073 -58.371688 -57.974569 D20 61.035371 61.047420 61.214715 61.441505 61.806357 D21 -179.242177 -179.199624 -178.999936 -178.751093 -178.361380 D22 173.663065 174.105464 174.721995 175.355104 176.127515 D23 -66.417566 -66.009296 -65.432217 -64.831703 -64.091559 D24 53.304887 53.743661 54.353132 54.975699 55.740703 D25 57.406065 57.722139 58.190753 58.682309 59.289982 D26 177.325434 177.607380 178.036542 178.495502 179.070908 D27 -62.952114 -62.639664 -62.178109 -61.697096 -61.096829 D28 175.794740 175.193599 174.882096 174.683821 174.910838 D29 -64.537750 -65.085783 -65.360370 -65.509244 -65.239000 D30 56.284210 55.671963 55.350730 55.148538 55.373553 D31 -62.316094 -62.758141 -62.910324 -62.931626 -62.531544 D32 57.351415 56.962478 56.847210 56.875309 57.318618 D33 178.173376 177.720223 177.558310 177.533091 177.931171 D34 52.463520 52.186391 52.167731 52.265179 52.753297 D35 172.131030 171.907010 171.925265 172.072114 172.603459 D36 -67.047010 -67.335245 -67.363635 -67.270104 -66.783988 16 17 18 19 20 Eigenvalues -- -0.833524 -0.833572 -0.833521 -0.833377 -0.833143 R1 1.533258 1.533387 1.533549 1.533592 1.533793 R2 1.093069 1.093068 1.093061 1.093066 1.093084 R3 1.091512 1.091694 1.091908 1.092206 1.092434 R4 1.095186 1.095056 1.094913 1.094744 1.094632 R5 1.538534 1.538504 1.538760 1.539323 1.540206 R6 1.532720 1.532983 1.533143 1.533340 1.533395 R7 1.098382 1.098202 1.098004 1.097762 1.097548 R8 1.530282 1.530303 1.530387 1.530430 1.530506 R9 1.097302 1.097108 1.096884 1.096654 1.096388 R10 1.095442 1.095503 1.095528 1.095532 1.095462 R11 1.092637 1.092649 1.092656 1.092671 1.092698 R12 1.091851 1.092058 1.092286 1.092588 1.092889 R13 1.094159 1.094012 1.093863 1.093690 1.093566 R14 1.093075 1.093102 1.093142 1.093206 1.093238 R15 1.094757 1.094780 1.094809 1.094823 1.094847 R16 1.093232 1.093177 1.093144 1.093094 1.093096 A1 110.862383 110.936808 111.019956 111.106670 111.190256 A2 112.149890 112.163251 112.151141 112.120541 112.050529 A3 110.821546 110.730867 110.646214 110.576108 110.519770 A4 107.471426 107.460724 107.463077 107.462821 107.498208 A5 107.552281 107.575679 107.600668 107.635173 107.656468 A6 107.788084 107.779011 107.766760 107.748164 107.737331 A7 112.683380 112.490544 112.281586 112.074813 111.854513 A8 110.690052 110.535249 110.402788 110.287627 110.205298 A9 107.646994 107.826987 107.979575 108.108669 108.202784 A10 110.518782 110.574684 110.661886 110.758787 110.889787 A11 107.358791 107.453802 107.548198 107.636718 107.721587 A12 107.719557 107.758210 107.783858 107.807062 107.811623 A13 115.232606 115.054586 114.858831 114.646484 114.417693 A14 108.688611 108.771435 108.852957 108.936280 109.020161 A15 108.309825 108.363565 108.453813 108.555968 108.694987 A16 109.329399 109.533858 109.716900 109.872048 110.000600 A17 108.932366 108.761875 108.601483 108.482528 108.369320 A18 105.943834 105.964760 105.980097 105.985021 105.991532 A19 110.852436 110.916381 110.985785 111.071336 111.158698 A20 112.066137 112.094157 112.102513 112.071610 112.030930 A21 111.191217 111.104917 111.018609 110.953359 110.891720 A22 107.330832 107.316999 107.317528 107.321982 107.341548 A23 107.516330 107.538913 107.564574 107.591742 107.617050 A24 107.671863 107.657727 107.641362 107.621876 107.593585 A25 111.345002 111.344494 111.348673 111.360320 111.371801 A26 110.861359 110.855506 110.852783 110.837116 110.834481 A27 111.388507 111.392379 111.392917 111.389815 111.380893 A28 107.594958 107.580186 107.566786 107.555856 107.558214 A29 107.826533 107.837499 107.846442 107.856063 107.864915 A30 107.647716 107.654032 107.656259 107.664970 107.653762 D1 179.081373 179.933894 -179.009727 -177.928330 -176.894615 D2 54.752352 55.791444 56.985764 58.175834 59.257947 D3 -62.734936 -61.762575 -60.615065 -59.464311 -58.396668 D4 -60.783895 -59.884395 -58.775515 -57.655033 -56.565874 D5 174.887084 175.973156 177.219976 178.449131 179.586688 D6 57.399796 58.419136 59.619147 60.808985 61.932073 D7 59.726386 60.560302 61.586646 62.614403 63.604128 D8 -64.602635 -63.582148 -62.417863 -61.281433 -60.243311 D9 177.910077 178.863833 179.981308 -178.921579 -177.897925 D10 59.999911 63.999887 67.999897 71.999835 75.999823 D11 -63.071741 -59.278532 -55.442938 -51.559736 -47.629693 D12 -177.741161 -174.043995 -170.316991 -166.538058 -162.735065 D13 -175.576942 -171.879478 -168.139828 -164.368157 -160.538108 D14 61.351405 64.842103 68.417338 72.072271 75.832376 D15 -53.318015 -49.923360 -46.456715 -42.906051 -39.272996 D16 -58.352799 -54.523001 -50.649068 -46.743275 -42.783764 D17 178.575549 -177.801420 -174.091902 -170.302846 -166.413280 D18 63.906129 67.433117 71.034044 74.718832 78.481348 D19 -57.513625 -57.020062 -56.525729 -56.062057 -55.747608 D20 62.238085 62.708770 63.187150 63.634286 63.957543 D21 -177.914766 -177.437457 -176.957734 -176.512158 -176.210733 D22 176.930606 177.745243 178.541653 179.284655 179.847877 D23 -63.317684 -62.525926 -61.745468 -61.019001 -60.446971 D24 56.529464 57.327847 58.109648 58.834555 59.384753 D25 59.929155 60.576222 61.195574 61.764019 62.148421 D26 179.680865 -179.694946 -179.091547 -178.539637 -178.146427 D27 -60.471986 -59.841173 -59.236431 -58.686081 -58.314704 D28 175.387616 176.231646 177.308919 178.478970 179.607402 D29 -64.719973 -63.830700 -62.699256 -61.485402 -60.299281 D30 55.842383 56.672515 57.728557 58.851068 59.930811 D31 -61.881955 -60.896524 -59.709995 -58.463086 -57.290624 D32 58.010457 59.041130 60.281830 61.572542 62.802693 D33 178.572813 179.544346 -179.290357 -178.090988 -176.967215 D34 53.463190 54.490850 55.706115 56.976692 58.163123 D35 173.355601 174.428504 175.697940 177.012320 178.256440 D36 -66.082043 -65.068281 -63.874247 -62.651210 -61.513468 21 22 23 24 25 Eigenvalues -- -0.832824 -0.832430 -0.831977 -0.831490 -0.830997 R1 1.533792 1.533991 1.533776 1.533907 1.533784 R2 1.093099 1.093133 1.093176 1.093202 1.093262 R3 1.092826 1.093043 1.093365 1.093504 1.093602 R4 1.094485 1.094398 1.094341 1.094274 1.094283 R5 1.541326 1.542719 1.544301 1.546010 1.547753 R6 1.533581 1.533562 1.533796 1.533730 1.533817 R7 1.097293 1.097061 1.096841 1.096651 1.096514 R8 1.530588 1.530519 1.530600 1.530610 1.530575 R9 1.096107 1.095817 1.095526 1.095278 1.095066 R10 1.095430 1.095311 1.095189 1.095081 1.094927 R11 1.092702 1.092768 1.092772 1.092818 1.092883 R12 1.093191 1.093489 1.093680 1.093879 1.093996 R13 1.093426 1.093334 1.093293 1.093250 1.093263 R14 1.093303 1.093332 1.093369 1.093418 1.093423 R15 1.094834 1.094855 1.094805 1.094814 1.094788 R16 1.093074 1.093113 1.093099 1.093139 1.093157 A1 111.284486 111.350790 111.411027 111.444716 111.475623 A2 111.984249 111.883067 111.809480 111.718639 111.638312 A3 110.487904 110.459246 110.475012 110.474752 110.504033 A4 107.497724 107.541171 107.551594 107.583515 107.612160 A5 107.695410 107.717798 107.739546 107.764470 107.760550 A6 107.703781 107.705597 107.671137 107.675366 107.671972 A7 111.673828 111.505481 111.425166 111.369630 111.367391 A8 110.148622 110.114289 110.101618 110.110194 110.154515 A9 108.275737 108.307881 108.300351 108.249306 108.165332 A10 111.004755 111.136380 111.250104 111.361060 111.449559 A11 107.788751 107.852824 107.888412 107.913913 107.918467 A12 107.802138 107.781869 107.731797 107.689301 107.629533 A13 114.195547 114.001343 113.860690 113.764356 113.713114 A14 109.125114 109.218323 109.328575 109.418160 109.492498 A15 108.823591 108.960650 109.071718 109.169797 109.253135 A16 110.092798 110.150017 110.143257 110.095119 110.003973 A17 108.292334 108.221722 108.179183 108.177898 108.196341 A18 105.978619 105.968314 105.944513 105.906745 105.874902 A19 111.255147 111.336086 111.393334 111.442495 111.469755 A20 111.939078 111.855541 111.762187 111.677353 111.605918 A21 110.845780 110.821114 110.803787 110.814710 110.839880 A22 107.366262 107.389915 107.429965 107.451670 107.475130 A23 107.653291 107.680061 107.706856 107.723622 107.730524 A24 107.577335 107.556254 107.546368 107.534239 107.524018 A25 111.381399 111.389156 111.386327 111.398270 111.398326 A26 110.821502 110.821405 110.814063 110.818316 110.813000 A27 111.373027 111.374163 111.351935 111.350996 111.335676 A28 107.552192 107.559916 107.571719 107.577247 107.600077 A29 107.871090 107.871373 107.880626 107.869504 107.869487 A30 107.665464 107.648075 107.661463 107.650919 107.650026 D1 -176.099100 -175.548991 -175.232911 -175.166354 -175.233667 D2 60.074675 60.599159 60.834830 60.791816 60.580317 D3 -57.579367 -57.029908 -56.722317 -56.689119 -56.804510 D4 -55.750926 -55.168780 -54.848244 -54.780131 -54.844806 D5 -179.577151 -179.020630 -178.780503 -178.821960 -179.030822 D6 62.768806 63.350303 63.662349 63.697105 63.584351 D7 64.310518 64.808281 65.047250 65.060587 64.958417 D8 -59.515707 -59.043569 -58.885009 -58.981243 -59.227599 D9 -177.169750 -176.672636 -176.442156 -176.462178 -176.612426 D10 79.999818 83.999822 87.999858 91.999829 95.999839 D11 -43.672541 -39.680089 -35.655011 -31.591621 -27.492567 D12 -158.888658 -155.009362 -151.077387 -147.072637 -143.023175 D13 -156.658001 -152.728186 -148.720101 -144.668782 -140.548576 D14 79.669640 83.591903 87.625030 91.739769 95.959019 D15 -35.546477 -31.737370 -27.797346 -23.741247 -19.571589 D16 -38.809908 -34.791123 -30.757259 -26.678438 -22.577397 D17 -162.482267 -158.471034 -154.412128 -150.269887 -146.069802 D18 82.301616 86.199693 90.165497 94.249097 98.399590 D19 -55.503017 -55.428161 -55.437307 -55.553618 -55.730014 D20 64.192222 64.281882 64.280848 64.182252 64.031140 D21 -175.975190 -175.906783 -175.910559 -176.020235 -176.186161 D22 -179.716481 -179.493923 -179.471018 -179.600409 -179.868559 D23 -60.021243 -59.783880 -59.752863 -59.864540 -60.107405 D24 59.811345 60.027454 60.055730 59.932974 59.675293 D25 62.443560 62.526049 62.471553 62.273936 61.986489 D26 -177.861201 -177.763907 -177.810292 -177.990195 -178.252357 D27 -58.028613 -57.952573 -58.001699 -58.192681 -58.469658 D28 -179.479948 -178.787454 -178.453112 -178.303596 -178.388519 D29 -59.351078 -58.629601 -58.268574 -58.115641 -58.200860 D30 60.764634 61.386275 61.660455 61.748813 61.620076 D31 -56.330215 -55.612508 -55.240942 -55.080794 -55.175088 D32 63.798655 64.545346 64.943596 65.107161 65.012570 D33 -176.085633 -175.438778 -175.127375 -175.028385 -175.166493 D34 59.114706 59.811257 60.126865 60.215414 60.044673 D35 179.243576 179.969111 -179.688597 -179.596631 -179.767668 D36 -60.640712 -60.015013 -59.759568 -59.732177 -59.946731 26 27 28 29 30 Eigenvalues -- -0.830531 -0.830122 -0.829796 -0.829573 -0.829466 R1 1.533743 1.533604 1.533489 1.533303 1.533230 R2 1.093285 1.093330 1.093348 1.093397 1.093421 R3 1.093645 1.093656 1.093593 1.093562 1.093411 R4 1.094304 1.094350 1.094437 1.094517 1.094603 R5 1.549467 1.550953 1.552195 1.553068 1.553463 R6 1.533728 1.533689 1.533560 1.533429 1.533156 R7 1.096416 1.096362 1.096376 1.096394 1.096520 R8 1.530631 1.530616 1.530601 1.530595 1.530575 R9 1.094861 1.094716 1.094599 1.094510 1.094521 R10 1.094795 1.094704 1.094556 1.094544 1.094497 R11 1.092895 1.092916 1.092957 1.092966 1.093008 R12 1.094023 1.094021 1.093945 1.093903 1.093752 R13 1.093315 1.093391 1.093479 1.093591 1.093686 R14 1.093457 1.093463 1.093453 1.093459 1.093425 R15 1.094767 1.094726 1.094709 1.094670 1.094660 R16 1.093205 1.093235 1.093304 1.093315 1.093395 A1 111.473410 111.474626 111.461272 111.454423 111.428089 A2 111.575278 111.506717 111.449408 111.376345 111.323309 A3 110.547545 110.602383 110.657822 110.732542 110.792997 A4 107.640203 107.668844 107.702736 107.734545 107.767926 A5 107.771383 107.765212 107.746980 107.732446 107.708973 A6 107.656222 107.647049 107.647558 107.635873 107.646172 A7 111.416526 111.477023 111.570685 111.648648 111.746353 A8 110.225837 110.339780 110.475218 110.646739 110.820633 A9 108.032559 107.881937 107.701803 107.531458 107.337337 A10 111.547057 111.621775 111.682760 111.735756 111.773357 A11 107.892906 107.849175 107.790098 107.699063 107.611879 A12 107.555029 107.482613 107.410022 107.345526 107.292001 A13 113.682917 113.673167 113.680763 113.667031 113.689518 A14 109.557407 109.602649 109.623622 109.629916 109.611055 A15 109.339560 109.414476 109.472056 109.537437 109.575537 A16 109.852994 109.680745 109.474207 109.268346 109.043005 A17 108.265144 108.364305 108.508978 108.689333 108.885473 A18 105.836714 105.798902 105.774034 105.741588 105.727143 A19 111.486894 111.492961 111.499178 111.507734 111.498376 A20 111.523182 111.447042 111.365967 111.278571 111.201019 A21 110.872168 110.922299 110.983007 111.050390 111.134399 A22 107.516041 107.549856 107.581006 107.620017 107.644385 A23 107.732815 107.728167 107.711578 107.699374 107.665805 A24 107.516074 107.507994 107.508392 107.493594 107.505968 A25 111.401696 111.406092 111.408974 111.415835 111.424668 A26 110.823829 110.824973 110.830516 110.824549 110.829632 A27 111.330869 111.314309 111.312199 111.301685 111.297817 A28 107.611405 107.631097 107.654295 107.670701 107.691094 A29 107.853796 107.843158 107.825097 107.807989 107.786538 A30 107.644585 107.647378 107.635676 107.646729 107.637246 D1 -175.429364 -175.715347 -176.058179 -176.366287 -176.788688 D2 60.172274 59.662969 59.073033 58.510577 57.834951 D3 -57.085361 -57.483137 -57.955661 -58.435347 -59.028059 D4 -55.049605 -55.345329 -55.693445 -56.015779 -56.449939 D5 -179.447967 -179.967012 179.437767 178.861085 178.173699 D6 63.294398 62.886881 62.409073 61.915161 61.310689 D7 64.721457 64.405754 64.057595 63.722252 63.306380 D8 -59.676904 -60.215929 -60.811193 -61.400884 -62.069981 D9 -176.934540 -177.362036 -177.839887 -178.346808 -178.932991 D10 99.999827 104.000017 108.000182 112.000199 116.000215 D11 -23.323301 -19.125846 -14.877922 -10.605277 -6.314505 D12 -138.892763 -134.717430 -130.483912 -126.212767 -121.915520 D13 -136.348590 -132.100066 -127.807498 -123.483716 -119.151632 D14 100.328282 104.774070 109.314399 113.910808 118.533648 D15 -15.241180 -10.817513 -6.291591 -1.696682 2.932633 D16 -18.427961 -14.251853 -10.049363 -5.830151 -1.595639 D17 -141.751088 -137.377716 -132.927467 -128.435627 -123.910359 D18 102.679449 107.030700 111.466544 115.956884 120.488626 D19 -55.994409 -56.314801 -56.649638 -57.059712 -57.439457 D20 63.790516 63.498656 63.198731 62.809925 62.465214 D21 -176.429596 -176.728127 -177.040504 -177.426307 -177.782142 D22 179.682364 179.146440 178.545419 177.866458 177.199367 D23 -60.532711 -61.040103 -61.606213 -62.263905 -62.895962 D24 59.247176 58.733114 58.154552 57.499863 56.856682 D25 61.558830 61.078275 60.559303 60.000822 59.451440 D26 -178.656245 -179.108268 -179.592329 179.870459 179.356111 D27 -58.876358 -59.335051 -59.831564 -60.365774 -60.891245 D28 -178.518077 -178.786329 -179.103903 -179.471046 -179.852331 D29 -58.323183 -58.596317 -58.925413 -59.296768 -59.706282 D30 61.454408 61.154113 60.812296 60.409179 60.019735 D31 -55.356469 -55.703215 -56.143849 -56.666728 -57.224536 D32 64.838424 64.486797 64.034641 63.507550 62.921513 D33 -175.383984 -175.762774 -176.227650 -176.786503 -177.352470 D34 59.775371 59.346439 58.845283 58.271971 57.682252 D35 179.970265 179.536451 179.023774 178.446249 177.828301 D36 -60.252143 -60.713119 -61.238518 -61.847804 -62.445681 31 32 33 34 35 Eigenvalues -- -0.829481 -0.829616 -0.829863 -0.830204 -0.830618 R1 1.532974 1.532920 1.532694 1.532630 1.532499 R2 1.093425 1.093469 1.093475 1.093429 1.093494 R3 1.093349 1.093224 1.093113 1.093062 1.092958 R4 1.094746 1.094769 1.094952 1.094966 1.095057 R5 1.553340 1.552876 1.551847 1.550645 1.549101 R6 1.533017 1.532798 1.532594 1.532507 1.532361 R7 1.096628 1.096787 1.097005 1.097140 1.097346 R8 1.530587 1.530448 1.530572 1.530391 1.530495 R9 1.094528 1.094563 1.094654 1.094734 1.094803 R10 1.094494 1.094697 1.094694 1.094928 1.095151 R11 1.092940 1.092994 1.092951 1.092890 1.092943 R12 1.093680 1.093555 1.093440 1.093397 1.093283 R13 1.093817 1.093884 1.093967 1.094031 1.093969 R14 1.093413 1.093400 1.093288 1.093337 1.093243 R15 1.094658 1.094618 1.094632 1.094630 1.094605 R16 1.093434 1.093425 1.093509 1.093440 1.093438 A1 111.421284 111.393691 111.388330 111.364413 111.363108 A2 111.262185 111.211309 111.180571 111.138906 111.131510 A3 110.875113 110.935355 110.995255 111.042945 111.073395 A4 107.802416 107.820318 107.853916 107.873178 107.885060 A5 107.674319 107.661113 107.611889 107.604452 107.564326 A6 107.631363 107.646289 107.636710 107.644086 107.649334 A7 111.823829 111.889461 111.930533 111.954737 111.934849 A8 111.009472 111.196577 111.346920 111.477392 111.562083 A9 107.171951 107.017693 106.902609 106.816276 106.785401 A10 111.777971 111.782983 111.755296 111.741609 111.717387 A11 107.522458 107.415906 107.348752 107.259625 107.204687 A12 107.252557 107.232473 107.235851 107.257000 107.298597 A13 113.660930 113.689912 113.653877 113.682901 113.667506 A14 109.578019 109.522530 109.476793 109.381676 109.323422 A15 109.615584 109.639543 109.635485 109.629631 109.599657 A16 108.842852 108.660198 108.497949 108.377850 108.285614 A17 109.105061 109.305041 109.519810 109.701026 109.863131 A18 105.731583 105.712306 105.749506 105.756757 105.792513 A19 111.510694 111.484680 111.502813 111.479034 111.473680 A20 111.105986 111.049593 110.958312 110.919649 110.856837 A21 111.207308 111.304642 111.375762 111.467956 111.541503 A22 107.685182 107.697384 107.723416 107.737751 107.737816 A23 107.647703 107.605838 107.575737 107.543926 107.502415 A24 107.493551 107.507595 107.513810 107.499779 107.535731 A25 111.434558 111.441670 111.454464 111.456634 111.450965 A26 110.823432 110.819085 110.803320 110.789971 110.766148 A27 111.300753 111.296685 111.313111 111.348570 111.380667 A28 107.709267 107.716312 107.740057 107.728998 107.743408 A29 107.764496 107.745025 107.721636 107.695453 107.674921 A30 107.634167 107.648113 107.633487 107.645065 107.648503 D1 -177.185245 -177.601897 -178.017711 -178.379690 -178.732498 D2 57.229773 56.612149 56.084494 55.619873 55.248366 D3 -59.591340 -60.195152 -60.739879 -61.248936 -61.697696 D4 -56.848992 -57.296309 -57.693999 -58.076041 -58.419675 D5 177.566026 176.917737 176.408206 175.923522 175.561190 D6 60.744913 60.110436 59.583832 59.054713 58.615128 D7 62.902977 62.480914 62.090649 61.721991 61.400343 D8 -62.682005 -63.305040 -63.807146 -64.278446 -64.618792 D9 -179.503118 179.887659 179.368480 178.852746 178.435146 D10 120.000187 124.000195 128.000195 132.000201 136.000161 D11 -2.010929 2.245978 6.513404 10.717479 14.888554 D12 -117.621247 -113.323309 -109.072464 -104.820151 -100.642433 D13 -114.838912 -110.536035 -106.325753 -102.143796 -98.065580 D14 123.149972 127.709748 132.187456 136.573481 140.822813 D15 7.539654 12.140461 16.601588 21.035851 25.291826 D16 2.616708 6.832657 10.990500 15.136131 19.217861 D17 -119.394408 -114.921561 -110.496290 -106.146592 -101.893746 D18 124.995274 129.509152 133.917841 138.315778 142.575268 D19 -57.887661 -58.276899 -58.699729 -59.051540 -59.413393 D20 62.042379 61.663849 61.268930 60.895612 60.532184 D21 -178.211049 -178.577586 -178.990593 -179.334791 -179.688579 D22 176.501734 175.878023 175.305604 174.830662 174.447944 D23 -63.568226 -64.181229 -64.725736 -65.222186 -65.606480 D24 56.178346 55.577336 55.014741 54.547411 54.172758 D25 58.884011 58.399059 57.921399 57.549154 57.221113 D26 178.814051 178.339807 177.890058 177.496306 177.166690 D27 -61.439377 -61.901628 -62.369465 -62.734098 -63.054073 D28 179.731137 179.370760 178.982578 178.696287 178.431623 D29 -60.127329 -60.528051 -60.932907 -61.243135 -61.553701 D30 59.568244 59.212399 58.801621 58.509043 58.250608 D31 -57.851190 -58.397247 -58.986545 -59.462143 -59.877837 D32 62.290344 61.703942 61.097970 60.598435 60.136839 D33 -178.014084 -178.555607 -179.167501 -179.649387 179.941148 D34 57.071199 56.510520 55.991788 55.555688 55.218160 D35 177.212733 176.611709 176.076303 175.616266 175.232835 D36 -63.091695 -63.647841 -64.189168 -64.631555 -64.962855 36 37 38 39 40 Eigenvalues -- -0.831082 -0.831562 -0.832032 -0.832467 -0.832847 R1 1.532472 1.532429 1.532437 1.532471 1.532554 R2 1.093429 1.093426 1.093387 1.093352 1.093276 R3 1.092903 1.092880 1.092843 1.092896 1.092884 R4 1.095092 1.095114 1.095131 1.095067 1.095096 R5 1.547471 1.545755 1.544117 1.542612 1.541282 R6 1.532341 1.532415 1.532488 1.532635 1.532821 R7 1.097563 1.097690 1.097876 1.097970 1.098072 R8 1.530461 1.530447 1.530453 1.530441 1.530408 R9 1.094955 1.095058 1.095163 1.095283 1.095356 R10 1.095328 1.095588 1.095849 1.096056 1.096354 R11 1.092826 1.092822 1.092758 1.092749 1.092681 R12 1.093275 1.093258 1.093301 1.093345 1.093465 R13 1.093963 1.093802 1.093643 1.093421 1.093126 R14 1.093211 1.093189 1.093138 1.093114 1.093107 R15 1.094632 1.094644 1.094673 1.094706 1.094758 R16 1.093347 1.093205 1.093025 1.092810 1.092541 A1 111.344687 111.349269 111.344239 111.340601 111.347208 A2 111.120374 111.131197 111.153424 111.182604 111.224125 A3 111.091572 111.090958 111.074053 111.055186 111.010911 A4 107.905386 107.904403 107.912533 107.897574 107.903480 A5 107.556116 107.535696 107.525805 107.528618 107.520185 A6 107.649350 107.655038 107.656367 107.661364 107.659480 A7 111.897537 111.802804 111.671840 111.515771 111.319996 A8 111.592579 111.549302 111.466234 111.335943 111.173991 A9 106.787696 106.850269 106.941751 107.058316 107.207588 A10 111.708929 111.730561 111.775487 111.850747 111.961478 A11 107.157015 107.140577 107.150581 107.173366 107.225864 A12 107.360989 107.442716 107.526412 107.617428 107.684161 A13 113.702991 113.769774 113.877470 114.014564 114.216391 A14 109.233631 109.138578 109.034913 108.917145 108.792339 A15 109.545106 109.476305 109.392179 109.306924 109.188595 A16 108.239799 108.213746 108.218477 108.250179 108.302033 A17 109.978577 110.063675 110.100481 110.092266 110.054680 A18 105.830816 105.865799 105.899012 105.934637 105.949306 A19 111.455585 111.414228 111.366573 111.301320 111.220735 A20 110.834879 110.814030 110.809084 110.828559 110.847061 A21 111.609638 111.704236 111.792363 111.879870 111.966413 A22 107.745407 107.728914 107.713278 107.683400 107.660502 A23 107.480318 107.440716 107.412232 107.378721 107.362447 A24 107.520428 107.542220 107.548524 107.567333 107.580072 A25 111.448905 111.414958 111.378189 111.327604 111.248584 A26 110.744156 110.717719 110.693760 110.673687 110.661419 A27 111.436540 111.524252 111.611172 111.720317 111.839024 A28 107.729101 107.719454 107.702791 107.680676 107.657237 A29 107.647946 107.620649 107.595453 107.565432 107.537552 A30 107.656046 107.664001 107.677969 107.688983 107.710711 D1 -179.007093 -179.263528 -179.434334 -179.466617 -179.455690 D2 54.990249 54.812736 54.748332 54.836765 54.974060 D3 -62.048730 -62.338666 -62.513521 -62.533389 -62.476889 D4 -58.688494 -58.935732 -59.084527 -59.118438 -59.067283 D5 175.308847 175.140532 175.098139 175.184944 175.362467 D6 58.269869 57.989130 57.836285 57.814790 57.911518 D7 61.136241 60.902983 60.759400 60.738647 60.785501 D8 -64.866417 -65.020752 -65.057934 -64.957971 -64.784749 D9 178.094604 177.827846 177.680212 177.671874 177.764302 D10 140.000141 144.000157 148.000216 152.000208 156.000201 D11 18.988321 23.045599 27.042511 30.995642 34.885106 D12 -96.507818 -92.401220 -88.340124 -84.317914 -80.313443 D13 -94.060838 -90.175544 -86.352826 -82.588262 -78.868357 D14 144.927343 148.869898 152.689470 156.407173 160.016547 D15 29.431204 33.423079 37.306834 41.093616 44.817999 D16 23.264466 27.250669 31.205845 35.136819 39.032527 D17 -97.747353 -93.703888 -89.751860 -85.867747 -82.082568 D18 146.756508 150.849292 154.865505 158.818697 162.718884 D19 -59.660664 -59.848583 -59.845381 -59.719848 -59.276210 D20 60.250712 60.010421 59.952320 60.003320 60.357476 D21 -179.938302 179.871783 179.872844 -180.003246 -179.550749 D22 174.233037 174.187895 174.394567 174.769547 175.511788 D23 -65.855587 -65.953101 -65.807732 -65.507285 -64.854526 D24 53.955399 53.908262 54.112792 54.486149 55.237250 D25 57.030703 56.943641 57.061818 57.310673 57.884640 D26 176.942078 176.802645 176.859519 177.033841 177.518326 D27 -63.246935 -63.335993 -63.219956 -62.972725 -62.389898 D28 178.291662 178.299799 178.507875 178.921606 179.622749 D29 -61.710927 -61.765172 -61.611787 -61.265957 -60.634631 D30 58.104572 58.126855 58.343754 58.785406 59.503868 D31 -60.141835 -60.229710 -60.079763 -59.703400 -58.991068 D32 59.855576 59.705319 59.800575 60.109036 60.751551 D33 179.671075 179.597345 179.756116 -179.839600 -179.109949 D34 55.036038 55.020886 55.232833 55.665056 56.403733 D35 175.033449 174.955915 175.113171 175.477492 176.146353 D36 -65.151053 -65.152059 -64.931289 -64.471144 -63.715147 41 42 43 44 45 Eigenvalues -- -0.833155 -0.833382 -0.833524 -0.833572 -0.833520 R1 1.532672 1.532785 1.532862 1.532944 1.533022 R2 1.093264 1.093179 1.093149 1.093101 1.093072 R3 1.092957 1.093013 1.093091 1.093191 1.093292 R4 1.094988 1.094950 1.094871 1.094769 1.094681 R5 1.540199 1.539362 1.538767 1.538507 1.538537 R6 1.532925 1.533133 1.533240 1.533377 1.533553 R7 1.098174 1.098186 1.098225 1.098218 1.098149 R8 1.530420 1.530369 1.530359 1.530303 1.530305 R9 1.095407 1.095520 1.095507 1.095513 1.095467 R10 1.096572 1.096756 1.096964 1.097104 1.097234 R11 1.092697 1.092659 1.092651 1.092647 1.092648 R12 1.093578 1.093722 1.093873 1.094020 1.094157 R13 1.092820 1.092509 1.092265 1.092047 1.091854 R14 1.093060 1.093085 1.093064 1.093067 1.093067 R15 1.094822 1.094887 1.094974 1.095050 1.095120 R16 1.092297 1.092056 1.091854 1.091689 1.091571 A1 111.336820 111.346278 111.341092 111.342535 111.352147 A2 111.265308 111.307467 111.350170 111.390279 111.433581 A3 110.986127 110.935605 110.904715 110.858313 110.805172 A4 107.879853 107.874344 107.853997 107.835856 107.818118 A5 107.534962 107.543454 107.557060 107.583698 107.605840 A6 107.661885 107.657432 107.657027 107.653534 107.649168 A7 111.124093 110.918678 110.743710 110.569063 110.427989 A8 111.001811 110.833554 110.688940 110.537623 110.389005 A9 107.337535 107.490403 107.617655 107.754545 107.894360 A10 112.097612 112.241079 112.373196 112.499144 112.599130 A11 107.272588 107.335634 107.384497 107.454229 107.523603 A12 107.758362 107.790799 107.816260 107.824358 107.818810 A13 114.434621 114.661970 114.863421 115.062359 115.236494 A14 108.650993 108.531135 108.431070 108.361420 108.326580 A15 109.096515 108.980913 108.883495 108.769494 108.658840 A16 108.375933 108.473169 108.608549 108.762509 108.935992 A17 109.962187 109.856944 109.704501 109.529481 109.330203 A18 105.969996 105.971237 105.971616 105.964222 105.948864 A19 111.141144 111.049510 110.978685 110.912554 110.855716 A20 110.897169 110.950236 111.022849 111.106530 111.197397 A21 112.038390 112.090973 112.103313 112.094690 112.059110 A22 107.623744 107.594451 107.566291 107.538902 107.512515 A23 107.329112 107.322351 107.314310 107.317593 107.333730 A24 107.604299 107.624609 107.645029 107.658903 107.670206 A25 111.176866 111.080397 111.010263 110.935050 110.865892 A26 110.653313 110.676392 110.695258 110.731037 110.769296 A27 111.949937 112.051763 112.111627 112.162329 112.199387 A28 107.635253 107.608681 107.593253 107.575104 107.559425 A29 107.509521 107.483130 107.471643 107.461996 107.462378 A30 107.727049 107.748914 107.765966 107.780957 107.788908 D1 -179.187037 -178.858458 -178.306370 -177.733635 -177.093731 D2 55.341113 55.760300 56.375808 57.022922 57.742807 D3 -62.181876 -61.799619 -61.209991 -60.569355 -59.842250 D4 -58.807674 -58.450927 -57.899123 -57.321104 -56.667612 D5 175.720476 176.167831 176.783055 177.435453 178.168927 D6 58.197487 58.607911 59.197256 59.843176 60.583869 D7 61.058994 61.404362 61.963364 62.532527 63.173618 D8 -64.412856 -63.976880 -63.354458 -62.710916 -61.989844 D9 178.064155 178.463201 179.059742 179.696807 -179.574901 D10 160.000183 164.000216 168.000140 172.000196 176.000099 D11 38.747600 42.558206 46.321839 50.039573 53.720926 D12 -76.349343 -72.414181 -68.546182 -64.723111 -60.947724 D13 -75.142240 -71.412364 -67.636737 -63.873993 -60.101414 D14 163.605177 167.145625 170.684962 174.165383 177.619413 D15 48.508234 52.173238 55.816941 59.402700 62.950764 D16 42.955351 46.846547 50.760512 54.650951 58.519891 D17 -78.297232 -74.595464 -70.917790 -67.309673 -63.759282 D18 166.605825 170.432150 174.214190 177.927643 -178.427932 D19 -58.604036 -57.730113 -56.736698 -55.800282 -54.943880 D20 60.949773 61.742616 62.683401 63.571559 64.388332 D21 -178.869036 -177.964106 -176.948184 -175.981770 -175.103041 D22 176.470857 177.635426 178.869902 -179.943482 -178.863945 D23 -63.975334 -62.891845 -61.709998 -60.571640 -59.531733 D24 56.205857 57.401434 58.658416 59.875030 60.976894 D25 58.662169 59.646053 60.727348 61.749094 62.687717 D26 178.215978 179.118782 -179.852552 -178.879065 -177.980072 D27 -61.602832 -60.587940 -59.484138 -58.432395 -57.471444 D28 -179.414082 -178.319487 -177.185827 -176.217946 -175.443315 D29 -59.737035 -58.704632 -57.605192 -56.660295 -55.896647 D30 60.515530 61.646345 62.830808 63.845918 64.663063 D31 -58.010180 -56.845770 -55.604050 -54.474106 -53.491479 D32 61.666867 62.769085 63.976585 65.083545 66.055189 D33 -178.080568 -176.879937 -175.587415 -174.410242 -173.385101 D34 57.400801 58.564147 59.799143 60.910595 61.862096 D35 177.077848 178.179002 179.379778 -179.531754 -178.591236 D36 -62.669587 -61.470021 -60.184222 -59.025541 -58.031526 46 47 48 49 50 Eigenvalues -- -0.833359 -0.833083 -0.832691 -0.832188 -0.831583 R1 1.533121 1.533214 1.533336 1.533455 1.533600 R2 1.093055 1.093028 1.093055 1.093043 1.093086 R3 1.093408 1.093516 1.093634 1.093731 1.093805 R4 1.094574 1.094478 1.094354 1.094289 1.094207 R5 1.538946 1.539710 1.540826 1.542351 1.544198 R6 1.533744 1.533941 1.534199 1.534392 1.534628 R7 1.098044 1.097910 1.097707 1.097513 1.097252 R8 1.530279 1.530285 1.530297 1.530360 1.530452 R9 1.095393 1.095303 1.095183 1.095030 1.094881 R10 1.097349 1.097394 1.097451 1.097420 1.097363 R11 1.092647 1.092669 1.092687 1.092714 1.092728 R12 1.094265 1.094360 1.094388 1.094410 1.094388 R13 1.091685 1.091555 1.091429 1.091314 1.091212 R14 1.093062 1.093077 1.093077 1.093098 1.093106 R15 1.095171 1.095196 1.095188 1.095155 1.095071 R16 1.091482 1.091413 1.091378 1.091335 1.091337 A1 111.362983 111.380346 111.398430 111.419447 111.443470 A2 111.475548 111.511682 111.548226 111.577189 111.602118 A3 110.747037 110.680354 110.618536 110.552364 110.493399 A4 107.795473 107.781846 107.754749 107.743195 107.725260 A5 107.636436 107.671602 107.705651 107.742539 107.771567 A6 107.646737 107.638972 107.639589 107.631236 107.630649 A7 110.297738 110.183015 110.079408 110.005621 109.945655 A8 110.221703 110.044453 109.861585 109.680370 109.509874 A9 108.031512 108.168313 108.283240 108.381838 108.454421 A10 112.694177 112.795896 112.903743 113.043606 113.199833 A11 107.618670 107.706514 107.827417 107.907626 107.985504 A12 107.803284 107.781757 107.735446 107.678314 107.605325 A13 115.421734 115.606631 115.824071 116.049157 116.292262 A14 108.324154 108.345459 108.389219 108.430354 108.480147 A15 108.528984 108.413586 108.279196 108.183975 108.092582 A16 109.118059 109.286157 109.444258 109.565289 109.658880 A17 109.104435 108.859356 108.601733 108.336334 108.076051 A18 105.924354 105.893104 105.841585 105.788407 105.722343 A19 110.800353 110.742894 110.676097 110.601658 110.520139 A20 111.296363 111.405994 111.517570 111.638934 111.755557 A21 112.013066 111.964123 111.913583 111.874033 111.840808 A22 107.487263 107.456751 107.431573 107.400744 107.372882 A23 107.355539 107.380769 107.408736 107.429768 107.454000 A24 107.675706 107.676936 107.679635 107.680657 107.681280 A25 110.799778 110.734197 110.658258 110.583846 110.501934 A26 110.809139 110.853701 110.907460 110.968118 111.034090 A27 112.228959 112.258946 112.284482 112.309499 112.336294 A28 107.543472 107.522587 107.506699 107.477010 107.455694 A29 107.469149 107.477313 107.489229 107.501519 107.509211 A30 107.793762 107.796009 107.795469 107.799639 107.800480 D1 -176.482032 -175.927803 -175.446121 -175.035710 -174.741001 D2 58.444911 59.075487 59.620435 60.030467 60.286509 D3 -59.108410 -58.432595 -57.796297 -57.273159 -56.876006 D4 -56.048611 -55.475064 -54.990420 -54.560364 -54.254813 D5 178.878332 179.528226 -179.923864 -179.494187 -179.227303 D6 61.325010 62.020144 62.659404 63.202186 63.610181 D7 63.778375 64.321314 64.789420 65.183684 65.465398 D8 -61.294682 -60.675397 -60.144024 -59.750139 -59.507092 D9 -178.848003 -178.183478 -177.560756 -177.053765 -176.669607 D10 -179.999861 -175.999926 -171.999960 -167.999927 -163.999914 D11 57.356603 60.989512 64.591446 68.235237 71.891577 D12 -57.214635 -53.496455 -49.787381 -46.053374 -42.298123 D13 -56.348290 -52.591551 -48.829282 -45.019899 -41.175023 D14 -178.991825 -175.602113 -172.237877 -168.784734 -165.283533 D15 66.436936 69.911920 73.383296 76.926655 80.526768 D16 62.371521 66.219378 70.068274 73.944124 77.844918 D17 -60.272014 -56.791184 -53.340320 -49.820711 -46.263592 D18 -174.843253 -171.277151 -167.719147 -164.109322 -160.453291 D19 -54.305958 -53.905862 -53.692053 -53.755394 -54.003971 D20 64.989258 65.349559 65.528998 65.419403 65.133499 D21 -174.447942 -174.033068 -173.799061 -173.843374 -174.063072 D22 -177.999655 -177.391057 -176.983548 -176.915678 -177.069999 D23 -58.704440 -58.135637 -57.762496 -57.740881 -57.932529 D24 61.858360 62.481736 62.909445 62.996341 62.870900 D25 63.388373 63.841830 64.065517 63.987698 63.691082 D26 -177.316412 -176.902750 -176.713431 -176.837505 -177.171448 D27 -56.753612 -56.285377 -56.041490 -56.100282 -56.368019 D28 -175.022820 -174.886466 -175.046340 -175.332239 -175.852508 D29 -55.479525 -55.347671 -55.510415 -55.805152 -56.338588 D30 65.124692 65.301007 65.184819 64.949016 64.475152 D31 -52.802721 -52.374011 -52.191729 -52.158451 -52.352590 D32 66.740574 67.164784 67.344197 67.368636 67.161331 D33 -172.655209 -172.186538 -171.960569 -171.877196 -172.024930 D34 62.498191 62.847090 62.912347 62.801950 62.436962 D35 -177.958515 -177.614115 -177.551727 -177.670963 -178.049118 D36 -57.354297 -56.965437 -56.856494 -56.916795 -57.235378 51 52 53 54 55 Eigenvalues -- -0.830890 -0.830133 -0.829339 -0.828537 -0.827760 R1 1.533727 1.533845 1.533951 1.533963 1.534050 R2 1.093080 1.093164 1.093164 1.093236 1.093287 R3 1.093873 1.093898 1.093896 1.093894 1.093829 R4 1.094163 1.094109 1.094123 1.094157 1.094224 R5 1.546327 1.548721 1.551272 1.553917 1.556512 R6 1.534824 1.535008 1.535186 1.535349 1.535425 R7 1.097030 1.096780 1.096478 1.096245 1.095992 R8 1.530574 1.530742 1.530966 1.531151 1.531364 R9 1.094732 1.094581 1.094413 1.094258 1.094125 R10 1.097216 1.097039 1.096809 1.096527 1.096222 R11 1.092788 1.092761 1.092849 1.092841 1.092860 R12 1.094306 1.094236 1.094054 1.093887 1.093654 R13 1.091154 1.091119 1.091114 1.091138 1.091210 R14 1.093140 1.093124 1.093164 1.093159 1.093163 R15 1.094994 1.094814 1.094702 1.094484 1.094304 R16 1.091303 1.091359 1.091312 1.091359 1.091372 A1 111.458884 111.474992 111.487497 111.501883 111.509080 A2 111.612111 111.625501 111.619045 111.613844 111.591170 A3 110.449098 110.412881 110.383264 110.373333 110.381869 A4 107.719231 107.701377 107.711412 107.704730 107.714268 A5 107.808087 107.828385 107.846932 107.856437 107.853209 A6 107.620106 107.624827 107.621024 107.619001 107.619992 A7 109.924512 109.928912 109.960175 110.001630 110.070553 A8 109.357941 109.236056 109.161693 109.122808 109.136124 A9 108.487285 108.484305 108.443132 108.374716 108.251124 A10 113.364771 113.565934 113.749005 113.948655 114.153158 A11 108.042488 108.054071 108.058834 108.025351 107.959759 A12 107.522126 107.422560 107.307627 107.191596 107.071198 A13 116.533313 116.769619 116.988958 117.178989 117.354952 A14 108.542279 108.580830 108.642460 108.678695 108.712485 A15 108.021564 107.989440 107.982879 107.984654 108.013313 A16 109.708155 109.717643 109.672537 109.588507 109.453918 A17 107.826728 107.615710 107.429105 107.315298 107.246692 A18 105.658167 105.584544 105.510898 105.455986 105.398483 A19 110.433220 110.348863 110.261977 110.188929 110.119353 A20 111.872766 111.979205 112.078568 112.146324 112.206857 A21 111.828527 111.814664 111.823937 111.838919 111.868074 A22 107.340420 107.318075 107.294096 107.276900 107.264673 A23 107.460541 107.481666 107.471829 107.481808 107.471177 A24 107.686508 107.677846 107.686539 107.682143 107.681914 A25 110.428012 110.349720 110.277496 110.208161 110.147390 A26 111.100338 111.177937 111.252854 111.331517 111.412556 A27 112.361724 112.375912 112.390003 112.397954 112.399179 A28 107.418313 107.406867 107.365233 107.355064 107.333368 A29 107.521814 107.520457 107.533431 107.526398 107.521561 A30 107.804808 107.802199 107.811243 107.808984 107.811370 D1 -174.512599 -174.377550 -174.372683 -174.475064 -174.650326 D2 60.425559 60.387351 60.190721 59.834072 59.342256 D3 -56.571585 -56.421794 -56.417548 -56.576957 -56.864826 D4 -54.016576 -53.883965 -53.862077 -53.966636 -54.140388 D5 -179.078418 -179.119064 -179.298674 -179.657500 179.852194 D6 63.924438 64.071791 64.093057 63.931471 63.645112 D7 65.667274 65.790385 65.783486 65.666359 65.484750 D8 -59.394568 -59.444714 -59.653111 -60.024505 -60.522668 D9 -176.391712 -176.253859 -176.261380 -176.435535 -176.729750 D10 -159.999984 -155.999915 -152.000121 -147.999863 -143.999961 D11 75.594719 79.371745 83.213418 87.151126 91.169739 D12 -38.514963 -34.654830 -30.754771 -26.772025 -22.717919 D13 -37.271344 -33.283746 -29.226786 -25.102503 -20.883889 D14 -161.676641 -157.912087 -154.013247 -149.951514 -145.714189 D15 84.213677 88.061339 92.018564 96.125335 100.398152 D16 81.783822 85.778205 89.807141 93.886055 98.034432 D17 -42.621475 -38.850135 -34.979320 -30.962956 -26.795868 D18 -156.731157 -152.876710 -148.947509 -144.886107 -140.683527 D19 -54.360716 -54.890958 -55.424207 -56.021066 -56.571175 D20 64.724617 64.178949 63.594672 62.990210 62.425071 D21 -174.401784 -174.885742 -175.395067 -175.940574 -176.443632 D22 -177.402100 -177.988028 -178.634562 -179.396805 179.807433 D23 -58.316767 -58.918121 -59.615684 -60.385529 -61.196321 D24 62.556832 62.017188 61.394577 60.683687 59.934976 D25 63.244167 62.589198 61.903811 61.141639 60.386714 D26 -177.670499 -178.340895 -179.077311 -179.847085 179.382960 D27 -56.796900 -57.405586 -58.067049 -58.777869 -59.485743 D28 -176.476228 -177.164723 -177.907802 -178.662822 -179.378334 D29 -56.984744 -57.688480 -58.455404 -59.237179 -59.975648 D30 63.909794 63.260401 62.581867 61.853401 61.178834 D31 -52.667935 -53.114226 -53.641520 -54.271028 -54.919236 D32 66.823549 66.362016 65.810878 65.154615 64.483450 D33 -172.281913 -172.689102 -173.151850 -173.754805 -174.362069 D34 61.936056 61.293917 60.557097 59.760459 58.941759 D35 -178.572460 -179.229841 180.009495 179.186102 178.344445 D36 -57.677922 -58.280959 -58.953234 -59.723318 -60.501074 56 57 58 59 60 Eigenvalues -- -0.827043 -0.826420 -0.825924 -0.825583 -0.825418 R1 1.534067 1.534122 1.534155 1.534194 1.534235 R2 1.093331 1.093391 1.093412 1.093461 1.093477 R3 1.093761 1.093634 1.093540 1.093398 1.093259 R4 1.094315 1.094456 1.094588 1.094755 1.094922 R5 1.558940 1.561110 1.562858 1.564069 1.564694 R6 1.535450 1.535363 1.535227 1.534922 1.534572 R7 1.095792 1.095602 1.095485 1.095415 1.095399 R8 1.531577 1.531788 1.531981 1.532133 1.532252 R9 1.094021 1.093965 1.093892 1.093940 1.093998 R10 1.095867 1.095539 1.095184 1.094854 1.094558 R11 1.092878 1.092870 1.092907 1.092892 1.092892 R12 1.093408 1.093117 1.092821 1.092493 1.092206 R13 1.091313 1.091470 1.091643 1.091896 1.092159 R14 1.093160 1.093157 1.093130 1.093121 1.093104 R15 1.094097 1.093897 1.093700 1.093516 1.093362 R16 1.091408 1.091439 1.091528 1.091611 1.091753 A1 111.511019 111.507733 111.505064 111.491471 111.477871 A2 111.557915 111.515884 111.458928 111.392446 111.321517 A3 110.408928 110.458792 110.527134 110.623141 110.727942 A4 107.725714 107.744396 107.761308 107.782061 107.802611 A5 107.846711 107.820708 107.800136 107.761138 107.719699 A6 107.619591 107.622144 107.616732 107.618395 107.618139 A7 110.160445 110.265390 110.375943 110.502961 110.638447 A8 109.198516 109.321155 109.502921 109.742933 110.025080 A9 108.095259 107.894965 107.663307 107.394701 107.120377 A10 114.350117 114.526762 114.689619 114.812326 114.890477 A11 107.860190 107.732485 107.581022 107.403855 107.211784 A12 106.948847 106.837546 106.723502 106.630840 106.548888 A13 117.485326 117.582145 117.633256 117.643940 117.605913 A14 108.733551 108.745027 108.741282 108.717909 108.682951 A15 108.067114 108.136882 108.219368 108.317173 108.422216 A16 109.277773 109.063339 108.817214 108.552520 108.284676 A17 107.245154 107.308726 107.433898 107.622253 107.852080 A18 105.356654 105.320239 105.310538 105.305099 105.320103 A19 110.063939 110.019851 109.994029 109.979434 109.981936 A20 112.243676 112.261286 112.258763 112.239766 112.204829 A21 111.909069 111.952689 112.008412 112.054934 112.101794 A22 107.257689 107.264572 107.269646 107.293014 107.319585 A23 107.455848 107.432641 107.398931 107.366510 107.328190 A24 107.678899 107.675747 107.674059 107.668841 107.665029 A25 110.096263 110.058642 110.029554 110.018164 110.020003 A26 111.495367 111.570085 111.654306 111.720090 111.785854 A27 112.388788 112.370438 112.335703 112.290172 112.226315 A28 107.323492 107.313632 107.320852 107.332856 107.354468 A29 107.509828 107.497349 107.476433 107.456874 107.439552 A30 107.809446 107.811086 107.802916 107.801166 107.793549 D1 -174.888538 -175.187076 -175.465096 -175.755673 -176.039636 D2 58.746213 58.059377 57.359818 56.639174 55.938540 D3 -57.263714 -57.774351 -58.308071 -58.897348 -59.496304 D4 -54.385592 -54.691530 -54.989042 -55.308208 -55.623967 D5 179.249159 178.554922 177.835873 177.086640 176.354209 D6 63.239232 62.721194 62.167983 61.550117 60.919365 D7 65.235370 64.938398 64.642315 64.345538 64.052543 D8 -61.129880 -61.815150 -62.532770 -63.259615 -63.969281 D9 -177.139806 -177.648878 -178.200659 -178.796137 -179.404125 D10 -139.999812 -135.999807 -131.999812 -127.999875 -123.999747 D11 95.291515 99.499876 103.799863 108.172326 112.594595 D12 -18.585529 -14.376306 -10.105646 -5.765445 -1.397245 D13 -16.586907 -12.209848 -7.755440 -3.235144 1.319962 D14 -141.295579 -136.710164 -131.955765 -127.062942 -122.085696 D15 104.827377 109.413653 114.138725 118.999287 123.922464 D16 102.230060 106.487017 110.792267 115.147465 119.513517 D17 -22.478612 -18.013300 -13.408058 -8.680333 -3.892141 D18 -136.355656 -131.889482 -127.313568 -122.618105 -117.883982 D19 -57.045553 -57.415546 -57.611919 -57.607006 -57.452812 D20 61.957731 61.598396 61.445644 61.500069 61.724606 D21 -176.861271 -177.177701 -177.305049 -177.237954 -177.021545 D22 179.025115 178.291468 177.682456 177.230019 176.908599 D23 -61.971601 -62.694590 -63.259981 -63.662907 -63.913983 D24 59.209397 58.529313 57.989327 57.599070 57.339866 D25 59.694329 59.091130 58.653093 58.413461 58.342699 D26 178.697613 178.105072 177.710656 177.520536 177.520117 D27 -60.121389 -60.671025 -61.040036 -61.217487 -61.226033 D28 -179.965402 179.565819 179.274314 179.084770 179.102065 D29 -60.584994 -61.063424 -61.367588 -61.549835 -61.520005 D30 60.621520 60.183177 59.915342 59.746307 59.779881 D31 -55.528734 -56.092944 -56.563379 -57.004337 -57.291178 D32 63.851674 63.277813 62.794719 62.361058 62.086752 D33 -174.941812 -175.475585 -175.922351 -176.342800 -176.613362 D34 58.195483 57.516065 56.977412 56.495347 56.209187 D35 177.575891 176.886822 176.335510 175.860742 175.587117 D36 -61.217595 -61.866576 -62.381560 -62.843116 -63.112997 61 62 63 64 65 Eigenvalues -- -0.825440 -0.825646 -0.826021 -0.826535 -0.827156 R1 1.534275 1.534358 1.534380 1.534461 1.534502 R2 1.093501 1.093506 1.093513 1.093496 1.093495 R3 1.093122 1.092984 1.092863 1.092777 1.092700 R4 1.095059 1.095198 1.095268 1.095326 1.095324 R5 1.564568 1.563860 1.562439 1.560613 1.558462 R6 1.534119 1.533580 1.533093 1.532610 1.532209 R7 1.095480 1.095590 1.095822 1.096011 1.096247 R8 1.532348 1.532362 1.532378 1.532367 1.532315 R9 1.094147 1.094333 1.094551 1.094806 1.095061 R10 1.094291 1.094127 1.093985 1.093932 1.093922 R11 1.092891 1.092872 1.092866 1.092847 1.092819 R12 1.091936 1.091729 1.091552 1.091436 1.091359 R13 1.092469 1.092774 1.093083 1.093329 1.093562 R14 1.093099 1.093076 1.093076 1.093046 1.093035 R15 1.093227 1.093146 1.093084 1.093049 1.093026 R16 1.091920 1.092153 1.092378 1.092630 1.092852 A1 111.456550 111.433822 111.405005 111.375017 111.345370 A2 111.245833 111.169374 111.099628 111.046372 111.008085 A3 110.847627 110.976835 111.097872 111.214205 111.311822 A4 107.821237 107.838427 107.851749 107.863103 107.868077 A5 107.673884 107.624683 107.576180 107.529910 107.482835 A6 107.621747 107.622403 107.634250 107.634468 107.645427 A7 110.780681 110.929314 111.065713 111.216613 111.339001 A8 110.334264 110.661412 110.964372 111.232285 111.448027 A9 106.839599 106.577965 106.353402 106.181520 106.069960 A10 114.920429 114.895849 114.839088 114.707003 114.557830 A11 107.014282 106.810949 106.623147 106.451068 106.306332 A12 106.490843 106.450389 106.431609 106.452148 106.495474 A13 117.519795 117.412141 117.245733 117.081232 116.888526 A14 108.640053 108.575882 108.525545 108.465940 108.422216 A15 108.525892 108.613118 108.690369 108.736786 108.763300 A16 108.028954 107.806488 107.628254 107.498961 107.428706 A17 108.119078 108.400589 108.683973 108.951527 109.187222 A18 105.347026 105.386709 105.440227 105.497918 105.563910 A19 109.997394 110.023249 110.068326 110.117856 110.175851 A20 112.157676 112.099756 112.030972 111.958145 111.886483 A21 112.143939 112.176343 112.199378 112.210407 112.212263 A22 107.352638 107.385178 107.417863 107.440729 107.460419 A23 107.292133 107.263842 107.239380 107.229231 107.224360 A24 107.657242 107.653333 107.647036 107.648664 107.647869 A25 110.033881 110.065913 110.101040 110.156382 110.214845 A26 111.832850 111.875481 111.902520 111.904725 111.892462 A27 112.157770 112.067394 111.986097 111.898548 111.823227 A28 107.382921 107.412523 107.437798 107.460182 107.471964 A29 107.424205 107.423551 107.424049 107.443799 107.467420 A30 107.789492 107.778732 107.774546 107.766115 107.763241 D1 -176.315265 -176.569774 -176.839676 -177.067068 -177.308296 D2 55.276415 54.681257 54.136070 53.746300 53.428851 D3 -60.093326 -60.661809 -61.212499 -61.664987 -62.079449 D4 -55.942235 -56.242511 -56.562452 -56.831794 -57.112561 D5 175.649445 175.008520 174.413294 173.981573 173.624587 D6 60.279704 59.665454 59.064725 58.570286 58.116287 D7 63.768512 63.504406 63.233612 63.006498 62.779027 D8 -64.639808 -65.244562 -65.790641 -66.180134 -66.483825 D9 179.990451 179.412372 178.860789 178.408579 178.007875 D10 -119.999783 -115.999761 -111.999776 -107.999784 -103.999801 D11 117.040613 121.472550 125.873078 130.211265 134.475534 D12 2.985513 7.358800 11.682473 15.959792 20.155509 D13 5.884231 10.439002 14.926950 19.318419 23.598893 D14 -117.075373 -112.088687 -107.200195 -102.470532 -97.925772 D15 128.869527 133.797563 138.609199 143.277995 147.754203 D16 123.886472 128.236584 132.540112 136.764919 140.917468 D17 0.926868 5.708896 10.412966 14.975968 19.392803 D18 -113.128232 -108.404855 -103.777639 -99.275505 -94.927222 D19 -57.261237 -57.084548 -57.122019 -57.302131 -57.649410 D20 61.991185 62.253746 62.288914 62.175381 61.874121 D21 -176.775433 -176.560820 -176.569776 -176.755025 -177.122222 D22 176.624310 176.339230 175.899501 175.387652 174.807418 D23 -64.123268 -64.322475 -64.689566 -65.134836 -65.669051 D24 57.110114 56.862959 56.451744 55.934758 55.334606 D25 58.327591 58.338236 58.177933 57.941766 57.596867 D26 177.580013 177.676531 177.588867 177.419278 177.120399 D27 -61.186605 -61.138035 -61.269824 -61.511128 -61.875945 D28 179.112963 179.153863 178.995094 178.776335 178.406027 D29 -61.487609 -61.425865 -61.557788 -61.761774 -62.114973 D30 59.798560 59.836752 59.663544 59.417035 59.012510 D31 -57.616958 -57.924985 -58.415505 -58.933193 -59.550638 D32 61.782470 61.495287 61.031613 60.528697 59.928362 D33 -176.931361 -177.242097 -177.747055 -178.292493 -178.944155 D34 55.920919 55.687464 55.309600 54.925803 54.466435 D35 175.320347 175.107737 174.756718 174.387693 173.945435 D36 -63.393484 -63.629647 -64.021950 -64.433497 -64.927082 66 67 68 69 70 Eigenvalues -- -0.827845 -0.828565 -0.829279 -0.829956 -0.830565 R1 1.534470 1.534536 1.534444 1.534398 1.534350 R2 1.093458 1.093451 1.093420 1.093379 1.093329 R3 1.092676 1.092653 1.092677 1.092729 1.092820 R4 1.095290 1.095217 1.095061 1.094868 1.094660 R5 1.556130 1.553681 1.551327 1.549156 1.547262 R6 1.531954 1.531756 1.531697 1.531778 1.531934 R7 1.096450 1.096662 1.096868 1.096984 1.097102 R8 1.532313 1.532230 1.532195 1.532185 1.532150 R9 1.095242 1.095506 1.095646 1.095762 1.095864 R10 1.093967 1.094091 1.094209 1.094418 1.094619 R11 1.092809 1.092761 1.092738 1.092703 1.092687 R12 1.091321 1.091318 1.091364 1.091441 1.091512 R13 1.093720 1.093789 1.093860 1.093784 1.093645 R14 1.092999 1.092994 1.092991 1.092969 1.093000 R15 1.093021 1.093007 1.092993 1.093032 1.092989 R16 1.093103 1.093258 1.093457 1.093558 1.093661 A1 111.312290 111.289795 111.243098 111.212693 111.158706 A2 110.985327 110.978036 110.983736 111.008785 111.040218 A3 111.393195 111.453394 111.518430 111.546072 111.601665 A4 107.870270 107.867162 107.860875 107.846176 107.832259 A5 107.448746 107.405472 107.374929 107.352786 107.322133 A6 107.650465 107.664724 107.676103 107.689195 107.698492 A7 111.470058 111.552268 111.663224 111.752232 111.864674 A8 111.633919 111.719342 111.794843 111.793312 111.750708 A9 106.017954 106.035209 106.077252 106.186788 106.301723 A10 114.361379 114.178623 113.953211 113.745600 113.521501 A11 106.181276 106.090506 106.018149 105.962694 105.936588 A12 106.538688 106.632701 106.711601 106.798916 106.889815 A13 116.681034 116.518889 116.310563 116.187202 116.073484 A14 108.387305 108.352360 108.341078 108.318206 108.311046 A15 108.764257 108.744529 108.716387 108.662743 108.605339 A16 107.439833 107.459490 107.582201 107.701840 107.871804 A17 109.363852 109.522794 109.597683 109.637740 109.613494 A18 105.642888 105.699728 105.776795 105.834665 105.884204 A19 110.251471 110.301663 110.373430 110.421208 110.459738 A20 111.828223 111.773980 111.741433 111.715639 111.718443 A21 112.191770 112.189633 112.146245 112.127033 112.087460 A22 107.460995 107.466322 107.456431 107.440787 107.415135 A23 107.229603 107.227857 107.239623 107.246247 107.253336 A24 107.646852 107.650772 107.654469 107.661046 107.677862 A25 110.285882 110.346935 110.426709 110.492737 110.565258 A26 111.883376 111.844547 111.819993 111.794333 111.758206 A27 111.734836 111.690567 111.616091 111.566874 111.519592 A28 107.474042 107.467935 107.462883 107.437694 107.422565 A29 107.509179 107.534581 107.566199 107.606993 107.620626 A30 107.749394 107.754657 107.750028 107.744922 107.758747 D1 -177.466580 -177.609771 -177.640535 -177.557451 -177.297388 D2 53.274366 53.240115 53.360668 53.653521 54.160475 D3 -62.349764 -62.549551 -62.586390 -62.461277 -62.108494 D4 -57.305624 -57.472731 -57.538857 -57.477869 -57.250411 D5 173.435322 173.377155 173.462345 173.733102 174.207452 D6 57.811192 57.587489 57.515288 57.618304 57.938483 D7 62.631379 62.517667 62.513405 62.626556 62.924669 D8 -66.627676 -66.632448 -66.485393 -66.162472 -65.617468 D9 177.748195 177.577886 177.567550 177.722730 178.113563 D10 -99.999811 -95.999808 -91.999822 -87.999831 -83.999795 D11 138.633572 142.747659 146.739068 150.684949 154.546242 D12 24.238388 28.314128 32.235375 36.152966 39.989487 D13 27.805411 31.840827 35.851038 39.750401 43.599556 D14 -93.561205 -89.411706 -85.410073 -81.564819 -77.854407 D15 152.043610 156.154763 160.086234 163.903197 167.588838 D16 144.984158 148.974050 152.909694 156.766550 160.588079 D17 23.617542 27.721516 31.648584 35.451330 39.134117 D18 -90.777643 -86.712014 -82.855109 -79.080654 -75.422638 D19 -58.168838 -58.683740 -59.289238 -59.798608 -60.216727 D20 61.399049 60.892077 60.317717 59.804114 59.391898 D21 -177.684163 -178.242946 -178.892869 -179.465465 -179.918170 D22 174.109484 173.561067 172.927486 172.472360 172.124770 D23 -66.322629 -66.863117 -67.465558 -67.924918 -68.266606 D24 54.594159 54.001861 53.323855 52.805503 52.423327 D25 57.135981 56.740570 56.270951 55.943415 55.694310 D26 176.703868 176.316386 175.877906 175.546137 175.302935 D27 -62.379344 -62.818636 -63.332680 -63.723442 -64.007133 D28 177.860886 177.490074 176.956674 176.624014 176.365595 D29 -62.646656 -63.012506 -63.531603 -63.868863 -64.131994 D30 58.423000 58.021807 57.453379 57.092585 56.825137 D31 -60.274949 -60.786390 -61.380159 -61.733488 -61.946928 D32 59.217509 58.711029 58.131563 57.773634 57.555483 D33 -179.712835 179.745343 179.116546 178.735083 178.512614 D34 53.928905 53.574728 53.175241 52.975071 52.899514 D35 173.421363 173.072147 172.686964 172.482194 172.401925 D36 -65.508981 -65.893539 -66.328054 -66.556357 -66.640944 71 72 73 74 75 Eigenvalues -- -0.831082 -0.831491 -0.831786 -0.831969 -0.832044 R1 1.534191 1.534102 1.533973 1.533863 1.533776 R2 1.093310 1.093239 1.093224 1.093164 1.093124 R3 1.092925 1.093060 1.093210 1.093360 1.093513 R4 1.094337 1.094068 1.093773 1.093493 1.093299 R5 1.545665 1.544459 1.543568 1.543074 1.542869 R6 1.532221 1.532550 1.532933 1.533304 1.533703 R7 1.097192 1.097198 1.097224 1.097166 1.097087 R8 1.532170 1.532104 1.532072 1.532034 1.531994 R9 1.095895 1.095891 1.095882 1.095800 1.095711 R10 1.094824 1.095094 1.095267 1.095517 1.095670 R11 1.092643 1.092640 1.092628 1.092608 1.092612 R12 1.091644 1.091786 1.091941 1.092132 1.092326 R13 1.093471 1.093186 1.092936 1.092672 1.092407 R14 1.092975 1.093012 1.093046 1.093057 1.093114 R15 1.093064 1.093045 1.093105 1.093164 1.093226 R16 1.093694 1.093724 1.093686 1.093640 1.093563 A1 111.094072 111.035492 110.967735 110.908583 110.861192 A2 111.092277 111.144987 111.213845 111.279739 111.353281 A3 111.634667 111.662903 111.681046 111.673751 111.654851 A4 107.800585 107.787078 107.755593 107.736448 107.716214 A5 107.302614 107.286783 107.273349 107.279103 107.288845 A6 107.727496 107.732601 107.756250 107.769530 107.771666 A7 112.002133 112.141786 112.289474 112.421264 112.535374 A8 111.660228 111.546895 111.410023 111.263117 111.116114 A9 106.449037 106.602166 106.759991 106.922759 107.084875 A10 113.312629 113.104343 112.931657 112.754905 112.592650 A11 105.903600 105.894756 105.884049 105.905668 105.954402 A12 106.963693 107.029287 107.068256 107.102356 107.111962 A13 116.034468 116.042164 116.071149 116.113877 116.134480 A14 108.298482 108.278880 108.267433 108.269145 108.277875 A15 108.528627 108.453368 108.378059 108.330017 108.289461 A16 108.039925 108.228263 108.421397 108.607378 108.809341 A17 109.539821 109.420715 109.264022 109.080296 108.886779 A18 105.928548 105.950677 105.974343 105.973690 105.975611 A19 110.475793 110.474038 110.463009 110.441030 110.432084 A20 111.729502 111.762081 111.808053 111.869223 111.929934 A21 112.078873 112.060634 112.032459 112.003934 111.949711 A22 107.393323 107.353489 107.329991 107.300930 107.281446 A23 107.254375 107.256519 107.256142 107.264841 107.272727 A24 107.678767 107.702203 107.718177 107.726383 107.740155 A25 110.632469 110.692218 110.747084 110.797337 110.841306 A26 111.726858 111.704103 111.686323 111.668535 111.658971 A27 111.482625 111.448896 111.419732 111.397452 111.369078 A28 107.392180 107.369781 107.332920 107.317544 107.293179 A29 107.660745 107.667825 107.690293 107.698771 107.707280 A30 107.751105 107.763377 107.769767 107.766271 107.775987 D1 -176.784950 -176.154927 -175.285858 -174.441896 -173.656809 D2 54.918093 55.809583 56.904693 58.001334 59.033635 D3 -61.478706 -60.696268 -59.668167 -58.629727 -57.625247 D4 -56.786352 -56.177341 -55.347433 -54.523366 -53.746680 D5 174.916691 175.787170 176.843119 177.919864 178.943764 D6 58.519893 59.281319 60.270258 61.288802 62.284882 D7 63.483474 64.154292 65.074057 65.955512 66.772750 D8 -64.813482 -63.881198 -62.735391 -61.601258 -60.536806 D9 178.789719 179.612951 -179.308252 -178.232319 -177.195688 D10 -79.999793 -75.999846 -71.999800 -67.999834 -63.999864 D11 158.362834 162.125997 165.861414 169.585548 173.297865 D12 43.800196 47.586390 51.338738 55.087452 58.813860 D13 47.417135 51.205724 54.998721 58.761306 62.521368 D14 -74.220239 -70.668432 -67.140065 -63.653312 -60.180903 D15 171.217124 174.791960 178.337259 -178.151408 -174.664909 D16 164.361834 168.112585 171.853822 175.576865 179.292240 D17 42.724460 46.238428 49.715035 53.162247 56.589969 D18 -71.838178 -68.301179 -64.807641 -61.335849 -57.894037 D19 -60.484166 -60.561896 -60.432004 -59.988991 -59.421328 D20 59.110632 59.029768 59.138241 59.583843 60.143947 D21 179.743233 179.638856 179.722961 -179.863627 -179.317341 D22 171.920446 171.920190 172.105395 172.635348 173.300365 D23 -68.484757 -68.488146 -68.324360 -67.791818 -67.134361 D24 52.147844 52.120942 52.260360 52.760712 53.404351 D25 55.599268 55.683640 55.952667 56.532220 57.220952 D26 175.194066 175.275304 175.522912 176.105055 176.786227 D27 -64.173333 -64.115608 -63.892368 -63.342415 -62.675062 D28 176.476100 176.821926 177.627046 178.523367 179.811106 D29 -64.030990 -63.715206 -62.917000 -62.032016 -60.735104 D30 56.929105 57.285427 58.117035 59.035966 60.355356 D31 -61.749166 -61.277083 -60.315556 -59.240218 -57.765787 D32 57.743744 58.185784 59.140398 60.204399 61.688004 D33 178.703838 179.186418 -179.825567 -178.727619 -177.221537 D34 53.202453 53.740311 54.751612 55.828894 57.310807 D35 172.695363 173.203178 174.207566 175.273510 176.764598 D36 -66.344543 -65.796188 -64.758399 -63.658507 -62.144943 76 77 78 79 80 Eigenvalues -- -0.832012 -0.831875 -0.831631 -0.831279 -0.830821 R1 1.533687 1.533606 1.533528 1.533506 1.533488 R2 1.093091 1.093060 1.093018 1.093026 1.093009 R3 1.093654 1.093767 1.093858 1.093897 1.093904 R4 1.093115 1.092955 1.092832 1.092700 1.092596 R5 1.543014 1.543460 1.544205 1.545331 1.546785 R6 1.534088 1.534473 1.534882 1.535278 1.535650 R7 1.096954 1.096782 1.096559 1.096306 1.096042 R8 1.531979 1.531992 1.532024 1.532002 1.532004 R9 1.095588 1.095428 1.095250 1.095032 1.094829 R10 1.095800 1.095906 1.096006 1.096027 1.096041 R11 1.092610 1.092608 1.092616 1.092621 1.092639 R12 1.092536 1.092777 1.093017 1.093260 1.093469 R13 1.092180 1.091969 1.091763 1.091628 1.091480 R14 1.093159 1.093196 1.093230 1.093277 1.093305 R15 1.093344 1.093490 1.093667 1.093894 1.094103 R16 1.093464 1.093378 1.093289 1.093203 1.093147 A1 110.814399 110.767097 110.716036 110.656567 110.588210 A2 111.428143 111.505010 111.585276 111.671701 111.755778 A3 111.624249 111.587628 111.553400 111.525290 111.509818 A4 107.693042 107.670106 107.648959 107.613030 107.580502 A5 107.309131 107.337875 107.370152 107.402333 107.435230 A6 107.776597 107.777701 107.771371 107.775560 107.774132 A7 112.634353 112.737157 112.846762 112.987055 113.140887 A8 110.955746 110.788795 110.608073 110.399481 110.195315 A9 107.246584 107.402732 107.551260 107.682220 107.781697 A10 112.414381 112.198537 111.967573 111.702350 111.456809 A11 106.044751 106.179880 106.336309 106.526886 106.709884 A12 107.128278 107.147768 107.175327 107.217581 107.254573 A13 116.151742 116.144400 116.148672 116.143130 116.195528 A14 108.311233 108.357314 108.416375 108.475270 108.540407 A15 108.262811 108.271899 108.276244 108.318379 108.342612 A16 108.995840 109.170224 109.331411 109.450843 109.538994 A17 108.682695 108.477534 108.273616 108.085991 107.897149 A18 105.966691 105.947228 105.916885 105.884861 105.831439 A19 110.419634 110.412196 110.400363 110.391257 110.360076 A20 111.991253 112.047565 112.097103 112.125520 112.158030 A21 111.899454 111.848680 111.807706 111.777388 111.766004 A22 107.266325 107.253942 107.239423 107.238650 107.227352 A23 107.287982 107.309678 107.336359 107.364524 107.396520 A24 107.741271 107.734067 107.725480 107.710275 107.700260 A25 110.892482 110.951492 111.019857 111.096651 111.171586 A26 111.631177 111.590741 111.529031 111.444536 111.350174 A27 111.348360 111.327146 111.309197 111.297134 111.293192 A28 107.282861 107.285358 107.299983 107.317061 107.348813 A29 107.716945 107.726905 107.737815 107.757730 107.771223 A30 107.774232 107.765107 107.752122 107.736590 107.716447 D1 -173.016643 -172.642936 -172.504374 -172.594129 -172.957895 D2 59.965097 60.681988 61.188621 61.509906 61.516200 D3 -56.721624 -56.028937 -55.543636 -55.235302 -55.219372 D4 -53.117429 -52.753433 -52.622685 -52.740617 -53.135948 D5 179.864311 -179.428509 -178.929689 -178.636582 -178.661853 D6 63.177590 63.860566 64.338054 64.618209 64.602575 D7 67.439002 67.832330 67.986885 67.914729 67.565191 D8 -59.579258 -58.842746 -58.320119 -57.981236 -57.960714 D9 -176.265979 -175.553671 -175.052376 -174.726445 -174.696286 D10 -59.999949 -56.000101 -52.000171 -48.000151 -44.000178 D11 177.012507 -179.250286 -175.515033 -171.717624 -167.926680 D12 62.535516 66.267193 70.005416 73.788266 77.595725 D13 66.238083 69.919148 73.576157 77.193948 80.845109 D14 -56.749461 -53.331036 -49.938705 -46.523525 -43.081394 D15 -171.226452 -167.813558 -164.418256 -161.017635 -157.558988 D16 -177.010887 -173.339053 -169.677486 -166.036246 -162.363135 D17 60.001569 63.410762 66.807652 70.246281 73.710363 D18 -54.475422 -51.071759 -47.671899 -44.247830 -40.767232 D19 -58.611311 -57.734012 -56.845915 -56.005632 -55.354108 D20 60.956900 61.850174 62.761653 63.618784 64.297723 D21 -178.540070 -177.700823 -176.860467 -176.089000 -175.502484 D22 174.249714 175.293413 176.358098 177.378347 178.169383 D23 -66.182075 -65.122401 -64.034334 -62.997236 -62.178786 D24 54.320955 55.326602 56.343545 57.294979 58.021007 D25 58.148094 59.133957 60.118557 61.027599 61.709435 D26 177.716305 178.718142 179.726125 -179.347984 -178.638734 D27 -61.780665 -60.832855 -59.895996 -59.055769 -58.438941 D28 -179.016757 -177.911658 -177.060946 -176.448225 -176.222167 D29 -59.550238 -58.428846 -57.571945 -56.947697 -56.735690 D30 61.549534 62.665475 63.517258 64.120384 64.334424 D31 -56.387712 -55.086119 -54.022741 -53.237908 -52.813032 D32 63.078807 64.396693 65.466260 66.262621 66.673445 D33 -175.821421 -174.508986 -173.444538 -172.669298 -172.256442 D34 58.668594 59.929459 60.932079 61.640352 61.946033 D35 178.135113 179.412272 -179.578921 -178.859120 -178.567490 D36 -60.765115 -59.493407 -58.489718 -57.791038 -57.497376 81 82 83 84 85 Eigenvalues -- -0.830265 -0.829630 -0.828940 -0.828227 -0.827525 R1 1.533519 1.533592 1.533703 1.533839 1.533975 R2 1.092982 1.092994 1.093001 1.093001 1.092998 R3 1.093872 1.093781 1.093657 1.093473 1.093278 R4 1.092518 1.092452 1.092414 1.092421 1.092448 R5 1.548465 1.550524 1.552706 1.555016 1.557382 R6 1.536048 1.536298 1.536498 1.536589 1.536554 R7 1.095775 1.095521 1.095295 1.095111 1.094962 R8 1.532013 1.531983 1.531970 1.532018 1.532071 R9 1.094613 1.094416 1.094235 1.094076 1.093971 R10 1.096037 1.095950 1.095829 1.095671 1.095463 R11 1.092667 1.092692 1.092722 1.092759 1.092786 R12 1.093635 1.093727 1.093743 1.093665 1.093553 R13 1.091355 1.091286 1.091242 1.091223 1.091243 R14 1.093334 1.093376 1.093400 1.093450 1.093437 R15 1.094310 1.094493 1.094665 1.094778 1.094914 R16 1.093099 1.093062 1.093044 1.093034 1.093045 A1 110.512294 110.443302 110.369789 110.299895 110.233850 A2 111.849362 111.932402 112.013108 112.086200 112.142098 A3 111.500197 111.495298 111.504379 111.522391 111.559919 A4 107.546317 107.507467 107.467950 107.436482 107.406387 A5 107.465003 107.488521 107.506031 107.511764 107.512736 A6 107.769053 107.773601 107.777062 107.778891 107.777518 A7 113.330484 113.520302 113.726301 113.933069 114.141897 A8 109.988293 109.799774 109.639080 109.532644 109.470730 A9 107.859496 107.886482 107.870998 107.808607 107.697663 A10 111.205171 111.021936 110.868841 110.755648 110.671356 A11 106.886450 107.034040 107.157005 107.247506 107.305354 A12 107.287369 107.303921 107.306241 107.285228 107.264910 A13 116.272462 116.405372 116.569363 116.754175 116.940348 A14 108.595637 108.646210 108.689034 108.714569 108.725206 A15 108.364892 108.383767 108.395230 108.407384 108.424049 A16 109.595424 109.587377 109.535216 109.434597 109.285857 A17 107.727825 107.576519 107.455313 107.377135 107.356125 A18 105.775094 105.712224 105.644430 105.576793 105.510029 A19 110.327165 110.275602 110.219673 110.162218 110.106335 A20 112.183375 112.212177 112.237304 112.260260 112.267786 A21 111.763239 111.776592 111.800750 111.840624 111.887634 A22 107.218065 107.212518 107.204128 107.196992 107.194643 A23 107.424350 107.448526 107.467407 107.471845 107.475686 A24 107.692610 107.683567 107.679435 107.675349 107.674256 A25 111.251995 111.307240 111.358233 111.394732 111.429931 A26 111.244237 111.156541 111.071678 111.006708 110.936267 A27 111.290401 111.294354 111.298683 111.301766 111.305229 A28 107.383626 107.412767 107.445550 107.477860 107.517698 A29 107.785354 107.799169 107.812724 107.812489 107.827646 A30 107.697655 107.684840 107.669633 107.664330 107.642721 D1 -173.425483 -174.019966 -174.645905 -175.255888 -175.852517 D2 61.401546 61.055089 60.604178 60.074208 59.483336 D3 -55.305063 -55.584280 -55.942445 -56.355467 -56.827759 D4 -53.636165 -54.271608 -54.944084 -55.593122 -56.235847 D5 -178.809135 -179.196553 -179.694002 179.736974 179.100006 D6 64.484255 64.164078 63.759375 63.307299 62.788911 D7 67.116877 66.541781 65.936633 65.354014 64.775574 D8 -58.056093 -58.383164 -58.813285 -59.315890 -59.888573 D9 -174.762703 -175.022533 -175.359907 -175.745565 -176.199668 D10 -40.000190 -36.000194 -32.000162 -28.000182 -24.000177 D11 -164.104255 -160.234089 -156.322346 -152.347238 -148.295858 D12 81.444196 85.352239 89.315528 93.350604 97.466298 D13 84.515863 88.265374 92.087475 96.013069 100.021913 D14 -39.588203 -35.968521 -32.234709 -28.333986 -24.273768 D15 -154.039752 -150.382194 -146.596835 -142.636145 -138.511612 D16 -158.683605 -154.926015 -151.111654 -147.219525 -143.246865 D17 77.212330 80.840090 84.566163 88.433419 92.457454 D18 -37.239219 -33.573582 -29.795964 -25.868739 -21.780390 D19 -54.807063 -54.530586 -54.380050 -54.350707 -54.396180 D20 64.871801 65.163347 65.332503 65.383455 65.364503 D21 -175.025878 -174.807090 -174.711388 -174.708700 -174.799826 D22 178.812199 179.117180 179.231215 179.153673 178.945093 D23 -61.508937 -61.188887 -61.056232 -61.112166 -61.294224 D24 58.593384 58.840675 58.899877 58.795680 58.541447 D25 62.256935 62.474170 62.522154 62.409523 62.188895 D26 -178.064201 -177.831897 -177.765292 -177.856316 -178.050422 D27 -57.961880 -57.802335 -57.809183 -57.948470 -58.214752 D28 -176.242538 -176.546637 -177.044638 -177.615362 -178.178916 D29 -56.773466 -57.100634 -57.630674 -58.234307 -58.833704 D30 64.302812 63.994037 63.493932 62.930126 62.368619 D31 -52.654613 -52.796532 -53.155448 -53.635165 -54.167885 D32 66.814459 66.649470 66.258516 65.745890 65.177328 D33 -172.109264 -172.255859 -172.616878 -173.089677 -173.620349 D34 61.975853 61.674508 61.144737 60.493638 59.797419 D35 -178.555075 -178.879490 -179.441300 179.874692 179.142631 D36 -57.478798 -57.784818 -58.316693 -58.960875 -59.655046 86 87 88 89 90 Eigenvalues -- -0.826870 -0.826299 -0.825848 -0.825545 -0.825413 R1 1.534140 1.534274 1.534386 1.534447 1.534450 R2 1.093022 1.093038 1.093055 1.093079 1.093094 R3 1.093020 1.092752 1.092458 1.092161 1.091883 R4 1.092524 1.092641 1.092802 1.093008 1.093254 R5 1.559579 1.561541 1.563132 1.564208 1.564676 R6 1.536341 1.536002 1.535550 1.535001 1.534403 R7 1.094895 1.094890 1.094961 1.095118 1.095352 R8 1.532157 1.532227 1.532289 1.532301 1.532266 R9 1.093902 1.093908 1.093996 1.094143 1.094386 R10 1.095184 1.094904 1.094618 1.094344 1.094109 R11 1.092818 1.092843 1.092864 1.092880 1.092890 R12 1.093377 1.093162 1.092899 1.092632 1.092333 R13 1.091333 1.091441 1.091596 1.091795 1.092041 R14 1.093488 1.093492 1.093500 1.093498 1.093482 R15 1.094941 1.094979 1.094991 1.094990 1.094979 R16 1.093054 1.093075 1.093104 1.093143 1.093197 A1 110.181009 110.132279 110.089418 110.054531 110.027239 A2 112.183173 112.209636 112.222924 112.222669 112.211774 A3 111.592853 111.640622 111.694223 111.748016 111.797526 A4 107.390347 107.381073 107.383719 107.397079 107.422641 A5 107.500353 107.480534 107.450144 107.413635 107.370613 A6 107.782053 107.782657 107.783491 107.785600 107.789987 A7 114.317682 114.490686 114.647064 114.784979 114.898846 A8 109.483686 109.550954 109.680067 109.858579 110.079906 A9 107.535971 107.333980 107.098719 106.842093 106.578818 A10 110.646063 110.637405 110.642213 110.663420 110.689007 A11 107.333878 107.329385 107.299565 107.238314 107.156774 A12 107.216917 107.169473 107.117487 107.066911 107.017222 A13 117.106116 117.261254 117.395684 117.501310 117.576639 A14 108.724210 108.694055 108.643343 108.566432 108.476420 A15 108.451118 108.491759 108.542148 108.597449 108.653763 A16 109.092876 108.858660 108.586689 108.301271 108.013747 A17 107.389575 107.488682 107.651726 107.867649 108.124384 A18 105.459167 105.412323 105.373427 105.348254 105.327873 A19 110.065166 110.030743 110.003832 109.990490 109.982451 A20 112.270824 112.256497 112.225579 112.181655 112.129980 A21 111.936861 111.992999 112.058316 112.120002 112.178635 A22 107.202934 107.215629 107.240617 107.268976 107.310539 A23 107.462296 107.444851 107.413504 107.381185 107.336918 A24 107.666640 107.662693 107.660316 107.659143 107.662704 A25 111.444198 111.454793 111.463727 111.465744 111.466154 A26 110.895528 110.856014 110.822970 110.800431 110.783301 A27 111.304997 111.303214 111.299710 111.295401 111.289730 A28 107.551117 107.588555 107.626498 107.661572 107.694565 A29 107.820472 107.824075 107.821211 107.818017 107.813377 A30 107.644758 107.636156 107.630300 107.624736 107.620137 D1 -176.291855 -176.655353 -176.858193 -176.933544 -176.807941 D2 58.936769 58.401572 57.969668 57.614013 57.432844 D3 -57.235231 -57.638693 -57.947316 -58.194460 -58.285252 D4 -56.704351 -57.095272 -57.315124 -57.397394 -57.265099 D5 178.524273 177.961653 177.512737 177.150163 176.975686 D6 62.352273 61.921388 61.595753 61.341690 61.257590 D7 64.365443 64.028240 63.857367 63.816311 63.982141 D8 -60.405933 -60.914835 -61.314772 -61.636131 -61.777075 D9 -176.577933 -176.955100 -177.231756 -177.444604 -177.495170 D10 -20.000141 -16.000023 -12.000004 -7.999764 -3.999819 D11 -144.159175 -139.933444 -135.623352 -131.251202 -126.843640 D12 101.649196 105.924463 110.280366 114.693286 119.142343 D13 104.152602 108.368084 112.666100 117.032169 121.443266 D14 -20.006432 -15.565338 -10.957247 -6.219269 -1.400554 D15 -134.198061 -129.707430 -125.053530 -120.274781 -115.414571 D16 -139.170729 -135.019268 -130.798050 -126.516367 -122.197867 D17 96.670236 101.047310 105.578603 110.232195 114.958312 D18 -17.521393 -13.094782 -8.517680 -3.823317 0.944295 D19 -54.536041 -54.756041 -54.958314 -55.258585 -55.585027 D20 65.249016 65.056831 64.886235 64.616471 64.320468 D21 -174.940135 -175.170736 -175.373064 -175.667695 -175.984628 D22 178.587163 178.100072 177.595279 176.965262 176.301867 D23 -61.627780 -62.087056 -62.560171 -63.159682 -63.792638 D24 58.183069 57.685377 57.180530 56.556152 55.902266 D25 61.838213 61.388539 60.946778 60.407713 59.856593 D26 -178.376730 -178.798589 -179.208672 -179.717231 179.762088 D27 -58.565881 -59.026156 -59.467972 -60.001397 -60.543008 D28 -178.642298 -178.999103 -179.154149 -179.198949 -179.064903 D29 -59.312458 -59.685774 -59.847487 -59.893954 -59.746383 D30 61.917736 61.569595 61.429776 61.394705 61.551946 D31 -54.670026 -55.148985 -55.502120 -55.813059 -55.985871 D32 64.659814 64.164344 63.804542 63.491936 63.332649 D33 -174.109992 -174.580287 -174.918195 -175.219404 -175.369022 D34 59.157375 58.558816 58.108877 57.736088 57.524773 D35 178.487215 177.872145 177.415539 177.041083 176.843293 D36 -60.282591 -60.872486 -61.307198 -61.670257 -61.858378 91 Eigenvalues -- -0.825461 R1 1.534396 R2 1.093122 R3 1.091630 R4 1.093526 R5 1.564455 R6 1.533773 R7 1.095675 R8 1.532199 R9 1.094694 R10 1.093920 R11 1.092892 R12 1.092094 R13 1.092300 R14 1.093476 R15 1.094957 R16 1.093233 A1 110.010709 A2 112.190638 A3 111.837036 A4 107.451947 A5 107.335010 A6 107.793755 A7 114.969680 A8 110.324030 A9 106.333299 A10 110.702390 A11 107.075154 A12 106.984971 A13 117.603509 A14 108.386225 A15 108.697748 A16 107.750666 A17 108.405737 A18 105.323512 A19 109.991759 A20 112.070369 A21 112.223885 A22 107.342337 A23 107.309953 A24 107.663548 A25 111.467991 A26 110.766450 A27 111.285079 A28 107.723001 A29 107.806193 A30 107.619761 D1 -176.773942 D2 57.187534 D3 -58.480628 D4 -57.219067 D5 176.742410 D6 61.074248 D7 64.046384 D8 -61.992139 D9 -177.660301 D10 0.000190 D11 -122.434421 D12 123.580775 D13 125.843445 D14 3.408835 D15 -110.575970 D16 -117.875910 D17 119.689480 D18 5.704675 D19 -55.945531 D20 63.985778 D21 -176.334057 D22 175.649636 D23 -64.419055 D24 55.261110 D25 59.313121 D26 179.244430 D27 -61.075406 D28 -179.028139 D29 -59.701860 D30 61.587110 D31 -56.269268 D32 63.057010 D33 -175.654019 D34 57.244078 D35 176.570357 D36 -62.140673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170775 -1.571233 0.977500 2 6 0 0.140837 -0.088798 0.733254 3 6 0 1.604841 0.343471 1.075824 4 6 0 2.556704 -0.732738 1.608146 5 1 0 3.534741 -0.294153 1.821454 6 1 0 2.191985 -1.181233 2.534699 7 1 0 2.712271 -1.539399 0.888273 8 1 0 -1.192068 -1.796162 0.659252 9 1 0 0.498215 -2.230301 0.420959 10 1 0 -0.094092 -1.833929 2.036230 11 1 0 1.562843 1.148050 1.816933 12 1 0 2.054993 0.793240 0.186031 13 6 0 -0.872291 0.796825 1.469260 14 1 0 -1.898922 0.555759 1.180115 15 1 0 -0.790770 0.661939 2.552815 16 1 0 -0.704145 1.855381 1.253981 17 1 0 -0.002935 0.083662 -0.339168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534396 0.000000 3 C 2.613153 1.564455 0.000000 4 C 2.922316 2.648869 1.532199 0.000000 5 H 4.009244 3.570004 2.164957 1.092892 0.000000 6 H 2.856502 2.940378 2.190382 1.092094 1.760291 7 H 2.884601 2.956441 2.192435 1.092300 1.760091 8 H 1.093122 2.167303 3.546021 4.010557 5.094062 9 H 1.091630 2.193463 2.877112 2.808823 3.864007 10 H 1.093526 2.190530 2.924009 2.902172 3.947844 11 H 3.332353 2.173995 1.094694 2.137456 2.443022 12 H 3.342334 2.177484 1.093920 2.145398 2.459001 13 C 2.518263 1.533773 2.548824 3.757241 4.553702 14 H 2.748025 2.185351 3.511738 4.657901 5.536999 15 H 2.802332 2.177682 2.832292 3.747413 4.489883 16 H 3.478880 2.182884 2.765688 4.178149 4.786509 17 H 2.121429 1.095675 2.157464 3.318177 4.162473 6 7 8 9 10 6 H 0.000000 7 H 1.763434 0.000000 8 H 3.917558 3.919469 0.000000 9 H 2.904704 2.365961 1.761340 0.000000 10 H 2.429122 3.046346 1.761547 1.765514 0.000000 11 H 2.517254 3.066916 4.195014 3.807287 3.418439 12 H 3.071409 2.523165 4.179994 3.408893 3.865724 13 C 3.799692 4.317935 2.735315 3.484352 2.801413 14 H 4.646242 5.073259 2.510472 3.752961 3.114636 15 H 3.506342 4.459583 3.128718 3.817243 2.642267 16 H 4.387348 4.830131 3.731693 4.339630 3.820351 17 H 3.831025 3.393122 2.438158 2.486638 3.054175 11 12 13 14 15 11 H 0.000000 12 H 1.740098 0.000000 13 C 2.484775 3.196197 0.000000 14 H 3.569336 4.083876 1.093476 0.000000 15 H 2.513428 3.703684 1.094957 1.767366 0.000000 16 H 2.440586 3.143486 1.093233 1.766908 1.766006 17 H 2.869382 2.239287 2.129505 2.475048 3.052647 16 17 16 H 0.000000 17 H 2.483708 0.000000 Symmetry turned off by external request. Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8481392 3.4906115 2.6627611 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.17077 -10.16141 -10.15515 -10.15397 -10.15342 Alpha occ. eigenvalues -- -0.80639 -0.73291 -0.68304 -0.62889 -0.54870 Alpha occ. eigenvalues -- -0.47071 -0.44669 -0.42860 -0.40669 -0.39067 Alpha occ. eigenvalues -- -0.37583 -0.36587 -0.35577 -0.32406 -0.31668 Alpha occ. eigenvalues -- -0.30877 Alpha virt. eigenvalues -- 0.00304 0.02081 0.02686 0.02920 0.04807 Alpha virt. eigenvalues -- 0.05558 0.06209 0.06319 0.06937 0.09034 Alpha virt. eigenvalues -- 0.09435 0.09936 0.10178 0.10577 0.11323 Alpha virt. eigenvalues -- 0.11745 0.13410 0.15371 0.16047 0.16243 Alpha virt. eigenvalues -- 0.17733 0.18000 0.18889 0.19912 0.21284 Alpha virt. eigenvalues -- 0.21951 0.22890 0.23505 0.24509 0.25508 Alpha virt. eigenvalues -- 0.27431 0.28758 0.28989 0.30447 0.32035 Alpha virt. eigenvalues -- 0.34090 0.38438 0.39266 0.40204 0.41695 Alpha virt. eigenvalues -- 0.43789 0.46413 0.47563 0.50147 0.50644 Alpha virt. eigenvalues -- 0.52124 0.52599 0.54230 0.55836 0.56516 Alpha virt. eigenvalues -- 0.58219 0.59350 0.60446 0.63005 0.63189 Alpha virt. eigenvalues -- 0.64227 0.65981 0.66181 0.67191 0.68448 Alpha virt. eigenvalues -- 0.69493 0.72372 0.73383 0.75364 0.75571 Alpha virt. eigenvalues -- 0.78457 0.84473 0.84873 0.87129 0.87614 Alpha virt. eigenvalues -- 0.89754 0.94453 0.96856 1.01687 1.05361 Alpha virt. eigenvalues -- 1.06484 1.11798 1.13853 1.15472 1.18089 Alpha virt. eigenvalues -- 1.21425 1.22305 1.22899 1.24425 1.27891 Alpha virt. eigenvalues -- 1.28946 1.29708 1.32048 1.36192 1.37670 Alpha virt. eigenvalues -- 1.43535 1.46212 1.47182 1.48866 1.50803 Alpha virt. eigenvalues -- 1.56489 1.71052 1.72380 1.74652 1.77230 Alpha virt. eigenvalues -- 1.80799 1.83207 1.86713 1.90118 1.92474 Alpha virt. eigenvalues -- 1.98234 1.99748 2.04138 2.05804 2.14602 Alpha virt. eigenvalues -- 2.15706 2.18558 2.20336 2.22976 2.26172 Alpha virt. eigenvalues -- 2.28145 2.30706 2.31332 2.33872 2.36651 Alpha virt. eigenvalues -- 2.36709 2.38019 2.39668 2.42173 2.44692 Alpha virt. eigenvalues -- 2.45717 2.48095 2.49855 2.56376 2.62086 Alpha virt. eigenvalues -- 2.66007 2.69623 2.71087 2.73171 2.75406 Alpha virt. eigenvalues -- 2.76787 2.78661 2.81153 2.87249 2.88254 Alpha virt. eigenvalues -- 2.90803 2.93142 3.12619 3.16170 3.18265 Alpha virt. eigenvalues -- 3.22053 3.25151 3.26121 3.28527 3.32118 Alpha virt. eigenvalues -- 3.35016 3.37965 3.38818 3.41331 3.47283 Alpha virt. eigenvalues -- 3.50296 3.51448 3.53865 3.55623 3.57497 Alpha virt. eigenvalues -- 3.59495 3.61916 3.66958 3.69454 3.74861 Alpha virt. eigenvalues -- 3.76362 3.77399 3.83580 3.95291 4.01285 Alpha virt. eigenvalues -- 4.20147 4.21911 4.23034 4.23782 4.26708 Alpha virt. eigenvalues -- 4.27622 4.29735 4.39970 4.41000 4.53817 Alpha virt. eigenvalues -- 4.59286 23.85866 23.96061 23.98872 24.03243 Alpha virt. eigenvalues -- 24.07544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277305 0.167304 0.105752 -0.134202 0.006903 -0.008441 2 C 0.167304 4.804366 0.150761 0.051439 0.003498 0.019835 3 C 0.105752 0.150761 5.251818 0.113059 -0.015203 -0.078740 4 C -0.134202 0.051439 0.113059 5.190842 0.385767 0.443775 5 H 0.006903 0.003498 -0.015203 0.385767 0.578351 -0.030133 6 H -0.008441 0.019835 -0.078740 0.443775 -0.030133 0.582366 7 H -0.006346 -0.006589 -0.057004 0.439353 -0.029981 -0.036979 8 H 0.391536 -0.019351 0.008510 0.006149 -0.000016 0.000053 9 H 0.400862 -0.028217 -0.008585 -0.003789 0.000173 -0.000610 10 H 0.465829 -0.080185 0.018781 -0.011908 -0.000040 -0.001882 11 H 0.009504 -0.087940 0.468403 -0.050229 -0.006649 -0.006871 12 H -0.001481 -0.002783 0.393498 -0.040800 -0.005984 0.008626 13 C -0.100327 0.323058 -0.057215 0.014393 -0.001213 -0.001499 14 H -0.012343 -0.051411 0.024353 -0.000977 0.000022 -0.000072 15 H -0.010632 -0.026103 -0.020356 -0.001328 -0.000070 -0.000083 16 H 0.010563 -0.027402 -0.018483 0.002879 -0.000008 0.000055 17 H -0.032556 0.426566 -0.038095 0.004563 -0.000274 -0.000545 7 8 9 10 11 12 1 C -0.006346 0.391536 0.400862 0.465829 0.009504 -0.001481 2 C -0.006589 -0.019351 -0.028217 -0.080185 -0.087940 -0.002783 3 C -0.057004 0.008510 -0.008585 0.018781 0.468403 0.393498 4 C 0.439353 0.006149 -0.003789 -0.011908 -0.050229 -0.040800 5 H -0.029981 -0.000016 0.000173 -0.000040 -0.006649 -0.005984 6 H -0.036979 0.000053 -0.000610 -0.001882 -0.006871 0.008626 7 H 0.583755 0.000013 -0.000284 0.000019 0.008714 -0.006984 8 H 0.000013 0.577107 -0.027996 -0.033364 -0.000263 -0.000178 9 H -0.000284 -0.027996 0.582691 -0.034701 -0.000219 0.000286 10 H 0.000019 -0.033364 -0.034701 0.571738 0.000236 -0.000558 11 H 0.008714 -0.000263 -0.000219 0.000236 0.614664 -0.043272 12 H -0.006984 -0.000178 0.000286 -0.000558 -0.043272 0.621836 13 C 0.000690 -0.010687 0.017175 -0.020248 -0.010972 0.002814 14 H 0.000019 0.003097 0.000024 -0.000162 0.000705 -0.000545 15 H 0.000031 -0.000323 -0.000254 0.004275 0.002487 -0.000337 16 H -0.000004 0.000097 -0.000407 -0.000198 0.000557 0.000898 17 H 0.000493 -0.008178 -0.007017 0.009311 0.006601 -0.020437 13 14 15 16 17 1 C -0.100327 -0.012343 -0.010632 0.010563 -0.032556 2 C 0.323058 -0.051411 -0.026103 -0.027402 0.426566 3 C -0.057215 0.024353 -0.020356 -0.018483 -0.038095 4 C 0.014393 -0.000977 -0.001328 0.002879 0.004563 5 H -0.001213 0.000022 -0.000070 -0.000008 -0.000274 6 H -0.001499 -0.000072 -0.000083 0.000055 -0.000545 7 H 0.000690 0.000019 0.000031 -0.000004 0.000493 8 H -0.010687 0.003097 -0.000323 0.000097 -0.008178 9 H 0.017175 0.000024 -0.000254 -0.000407 -0.007017 10 H -0.020248 -0.000162 0.004275 -0.000198 0.009311 11 H -0.010972 0.000705 0.002487 0.000557 0.006601 12 H 0.002814 -0.000545 -0.000337 0.000898 -0.020437 13 C 5.115180 0.414813 0.428456 0.411136 -0.060625 14 H 0.414813 0.579392 -0.032449 -0.027802 -0.005856 15 H 0.428456 -0.032449 0.568445 -0.034305 0.008809 16 H 0.411136 -0.027802 -0.034305 0.573722 -0.007360 17 H -0.060625 -0.005856 0.008809 -0.007360 0.667100 Mulliken charges: 1 1 C -0.529230 2 C 0.383155 3 C -0.241255 4 C -0.408987 5 H 0.114858 6 H 0.111146 7 H 0.111084 8 H 0.113792 9 H 0.110869 10 H 0.113056 11 H 0.094543 12 H 0.095403 13 C -0.464930 14 H 0.109192 15 H 0.113737 16 H 0.116063 17 H 0.057503 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.191512 2 C 0.440657 3 C -0.051309 4 C -0.071899 13 C -0.125937 Electronic spatial extent (au): = 844.2916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0464 Y= 0.0455 Z= -0.1305 Tot= 0.1458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9554 YY= -36.2301 ZZ= -35.4732 XY= 0.2709 XZ= 0.0190 YZ= 0.0849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0691 YY= -0.3439 ZZ= 0.4130 XY= 0.2709 XZ= 0.0190 YZ= 0.0849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -70.9458 YYY= 30.4116 ZZZ= -126.7006 XYY= -22.7778 XXY= 10.1021 XXZ= -44.5827 XZZ= -22.6279 YZZ= 9.2745 YYZ= -44.1328 XYZ= 1.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.8537 YYYY= -269.4489 ZZZZ= -401.8862 XXXY= 50.1134 XXXZ= -99.4778 YYYX= 41.1268 YYYZ= 31.8198 ZZZX= -97.4118 ZZZY= 25.7607 XXYY= -136.2115 XXZZ= -162.1517 YYZZ= -114.1464 XXYZ= 12.7383 YYXZ= -33.5040 ZZXY= 16.2496 N-N= 1.922696307076D+02 E-N=-8.417663604030D+02 KE= 1.967875521321D+02 B after Tr= -0.703620 1.078065 3.242311 Rot= -0.610996 0.774481 0.085986 0.139533 Ang= 255.32 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,3,B10,4,A9,5,D8,0 H,3,B11,4,A10,5,D9,0 C,2,B12,1,A11,8,D10,0 H,13,B13,2,A12,3,D11,0 H,13,B14,2,A13,3,D12,0 H,13,B15,2,A14,3,D13,0 H,2,B16,1,A15,8,D14,0 Variables: B1=1.5343958 B2=1.56445462 B3=1.5321993 B4=1.09289208 B5=1.09209365 B6=1.0923002 B7=1.09312196 B8=1.09163018 B9=1.09352569 B10=1.09469398 B11=1.09391961 B12=1.53377321 B13=1.09347612 B14=1.0949574 B15=1.09323283 B16=1.09567484 A1=114.96968038 A2=117.60350867 A3=109.99175894 A4=112.07036907 A5=112.22388519 A6=110.01070926 A7=112.19063762 A8=111.83703633 A9=107.75066558 A10=108.40573746 A11=110.32402981 A12=111.46799089 A13=110.76645038 A14=111.28507931 A15=106.33329933 D1=0.00018994 D2=-179.0281388 D3=-59.70186029 D4=61.58710996 D5=-176.77394215 D6=-57.21906668 D7=64.04638445 D8=-56.26926801 D9=57.24407816 D10=57.18753449 D11=175.6496362 D12=-64.41905458 D13=55.26111006 D14=-58.48062775 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Scan\RB3LYP\6-311+G(2d,p)\C5H12\ESSELMAN\08-Apr-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C5H12 isop entane\\0,1\C,-0.1707747597,-1.5712328521,0.9775000904\C,0.1408373669, -0.0887982547,0.7332542587\C,1.6048414711,0.3434706221,1.0758237547\C, 2.5567041496,-0.7327380351,1.6081460786\H,3.5347410176,-0.2941529674,1 .8214536672\H,2.1919849851,-1.1812325013,2.534699473\H,2.7122705259,-1 .5393986804,0.8882728718\H,-1.1920683892,-1.7961615506,0.6592517322\H, 0.4982148975,-2.2303009863,0.4209585543\H,-0.094092242,-1.8339293106,2 .0362298937\H,1.562842571,1.1480504582,1.81693258\H,2.0549931941,0.793 2399021,0.1860310122\C,-0.8722905181,0.7968249158,1.4692595308\H,-1.89 8922177,0.5557592448,1.1801145842\H,-0.7907699387,0.6619385442,2.55281 46822\H,-0.7041447975,1.8553806619,1.2539811637\H,-0.0029352722,0.0836 618509,-0.339168372\\Version=ES64L-G16RevC.01\HF=-197.8254596,-197.825 6843,-197.8260719,-197.8265991,-197.8272375,-197.8279557,-197.8287212, -197.8295024,-197.83027,-197.8309975,-197.8316618,-197.8322431,-197.83 27262,-197.8331028,-197.8333687,-197.8335239,-197.8335721,-197.8335212 ,-197.8333765,-197.8331425,-197.8328241,-197.8324303,-197.8319772,-197 .8314898,-197.8309972,-197.830531,-197.8301224,-197.8297962,-197.82957 31,-197.8294659,-197.8294809,-197.8296162,-197.8298628,-197.8302037,-1 97.8306183,-197.8310817,-197.8315621,-197.832032,-197.8324672,-197.832 8465,-197.8331545,-197.8333824,-197.8335239,-197.8335724,-197.83352,-1 97.8333588,-197.833083,-197.8326914,-197.8321883,-197.8315831,-197.830 8905,-197.8301331,-197.8293389,-197.8285371,-197.8277603,-197.8270431, -197.8264199,-197.8259237,-197.8255826,-197.825418,-197.8254404,-197.8 256465,-197.8260208,-197.8265354,-197.8271558,-197.8278447,-197.828564 5,-197.8292789,-197.8299557,-197.8305652,-197.8310821,-197.8314907,-19 7.8317864,-197.831969,-197.8320436,-197.832012,-197.8318752,-197.83163 14,-197.8312792,-197.8308207,-197.8302646,-197.8296295,-197.82894,-197 .8282273,-197.8275251,-197.8268697,-197.8262994,-197.8258482,-197.8255 454,-197.8254131,-197.8254605\RMSD=4.483e-09,2.847e-09,8.855e-09,3.522 e-09,4.272e-09,2.264e-09,5.216e-09,8.333e-09,3.152e-09,6.246e-09,4.528 e-09,8.836e-09,3.077e-09,8.572e-09,8.351e-09,8.737e-09,9.188e-09,9.310 e-09,5.040e-09,2.913e-09,9.231e-09,9.845e-09,3.866e-09,9.088e-09,7.383 e-09,8.577e-09,9.143e-09,8.632e-09,5.139e-09,6.807e-09,9.580e-09,2.179 e-09,2.848e-09,1.629e-09,4.816e-09,2.696e-09,3.427e-09,5.831e-09,3.173 e-09,6.255e-09,8.420e-09,6.688e-09,2.972e-09,6.082e-09,2.412e-09,7.379 e-09,8.270e-09,9.600e-09,4.232e-09,7.008e-09,5.817e-09,2.475e-09,2.430 e-09,8.972e-09,1.891e-09,8.285e-09,2.793e-09,9.065e-09,7.106e-09,7.495 e-09,7.997e-09,8.446e-09,8.902e-09,4.513e-09,5.801e-09,7.028e-09,8.246 e-09,7.241e-09,5.457e-09,8.692e-09,7.735e-09,6.363e-09,8.298e-09,6.336 e-09,9.057e-09,1.349e-09,1.470e-09,6.634e-09,9.049e-09,2.537e-09,5.965 e-09,1.606e-09,3.579e-09,5.997e-09,3.114e-09,2.470e-09,9.541e-09,7.153 e-09,9.243e-09,7.507e-09,8.752e-09\PG=C01 [X(C5H12)]\\@ The archive entry for this job was punched. EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 11 hours 30 minutes 37.0 seconds. Elapsed time: 0 days 0 hours 44 minutes 45.2 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 8 20:56:11 2025.