Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/241363/Gau-194852.inp" -scrdir="/scratch/webmo-1704971/241363/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 194853. 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=(TS,NoEigenTest,NewEstmFC) ----------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C6H14 n-hexane eclipsed conformer 2 ----------------------------------- 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 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 C 1 B11 2 A10 3 D9 0 C 12 B12 1 A11 2 D10 0 H 13 B13 12 A12 1 D11 0 H 13 B14 12 A13 1 D12 0 H 13 B15 12 A14 1 D13 0 H 12 B16 1 A15 2 D14 0 H 12 B17 1 A16 2 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 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 1.54 B12 1.54 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 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 A16 109.47122 A17 109.47122 A18 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 -60. D6 60. D7 120. D8 -120. D9 0. D10 180. D11 180. D12 -60. D13 60. D14 -60. D15 60. D16 120. D17 -120. 18 tetrahedral angles replaced. 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(1,12) 1.54 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.09 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 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(12,13) 1.54 estimate D2E/DX2 ! ! R15 R(12,17) 1.09 estimate D2E/DX2 ! ! R16 R(12,18) 1.09 estimate D2E/DX2 ! ! R17 R(13,14) 1.09 estimate D2E/DX2 ! ! R18 R(13,15) 1.09 estimate D2E/DX2 ! ! R19 R(13,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 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(1,12,13) 109.4712 estimate D2E/DX2 ! ! A26 A(1,12,17) 109.4712 estimate D2E/DX2 ! ! A27 A(1,12,18) 109.4712 estimate D2E/DX2 ! ! A28 A(13,12,17) 109.4712 estimate D2E/DX2 ! ! A29 A(13,12,18) 109.4712 estimate D2E/DX2 ! ! A30 A(17,12,18) 109.4712 estimate D2E/DX2 ! ! A31 A(12,13,14) 109.4712 estimate D2E/DX2 ! ! A32 A(12,13,15) 109.4712 estimate D2E/DX2 ! ! A33 A(12,13,16) 109.4712 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A35 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A36 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) 120.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) -120.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 120.0 estimate D2E/DX2 ! ! D5 D(19,1,2,10) -120.0 estimate D2E/DX2 ! ! D6 D(19,1,2,11) 0.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -120.0 estimate D2E/DX2 ! ! D8 D(20,1,2,10) 0.0 estimate D2E/DX2 ! ! D9 D(20,1,2,11) 120.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,12,17) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,12,18) 60.0 estimate D2E/DX2 ! ! D13 D(19,1,12,13) 60.0 estimate D2E/DX2 ! ! D14 D(19,1,12,17) 180.0 estimate D2E/DX2 ! ! D15 D(19,1,12,18) -60.0 estimate D2E/DX2 ! ! D16 D(20,1,12,13) -60.0 estimate D2E/DX2 ! ! D17 D(20,1,12,17) 60.0 estimate D2E/DX2 ! ! D18 D(20,1,12,18) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D22 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D23 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D24 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D25 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D26 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D27 D(11,2,3,9) 180.0 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(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D32 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D33 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D34 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D35 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D36 D(9,3,4,7) 180.0 estimate D2E/DX2 ! ! D37 D(1,12,13,14) 180.0 estimate D2E/DX2 ! ! D38 D(1,12,13,15) -60.0 estimate D2E/DX2 ! ! D39 D(1,12,13,16) 60.0 estimate D2E/DX2 ! ! D40 D(17,12,13,14) 60.0 estimate D2E/DX2 ! ! D41 D(17,12,13,15) 180.0 estimate D2E/DX2 ! ! D42 D(17,12,13,16) -60.0 estimate D2E/DX2 ! ! D43 D(18,12,13,14) -60.0 estimate D2E/DX2 ! ! D44 D(18,12,13,15) 60.0 estimate D2E/DX2 ! ! D45 D(18,12,13,16) 180.0 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 steps in this run= 110 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 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 1.451926 0.000000 3.593333 5 1 0 2.479588 0.000000 3.956667 6 1 0 0.938095 0.889981 3.956667 7 1 0 0.938095 -0.889981 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 1 0 -0.513831 0.889981 1.903333 11 1 0 -0.513831 -0.889981 1.903333 12 6 0 1.451926 0.000000 -0.513333 13 6 0 1.451926 0.000000 -2.053333 14 1 0 2.479588 0.000000 -2.416667 15 1 0 0.938095 -0.889981 -2.416667 16 1 0 0.938095 0.889981 -2.416667 17 1 0 1.965757 0.889981 -0.150000 18 1 0 1.965757 -0.889981 -0.150000 19 1 0 -0.513831 -0.889981 -0.363333 20 1 0 -0.513831 0.889981 -0.363333 --------------------------------------------------------------------- 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 3.875582 2.514809 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 1.779963 7 H 4.162607 2.740870 2.163046 1.090000 1.779963 8 H 2.740870 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 H 2.163046 1.090000 2.163046 2.740870 3.737486 11 H 2.163046 1.090000 2.163046 2.740870 3.737486 12 C 1.540000 2.514809 2.566667 4.106667 4.586610 13 C 2.514809 3.875582 4.106667 5.646667 6.097228 14 H 3.462461 4.669429 4.586610 6.097228 6.373333 15 H 2.740870 4.162607 4.586610 6.097228 6.617223 16 H 2.740870 4.162607 4.586610 6.097228 6.617223 17 H 2.163046 2.740870 2.431207 3.881834 4.233297 18 H 2.163046 2.740870 2.431207 3.881834 4.233297 19 H 1.090000 2.163046 3.239837 4.506826 5.330574 20 H 1.090000 2.163046 3.239837 4.506826 5.330574 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 H 2.514809 3.080996 3.059760 2.488748 0.000000 11 H 3.080996 2.514809 2.488748 3.059760 1.779963 12 C 4.586610 4.586610 2.431207 2.431207 3.239837 13 C 6.097228 6.097228 3.881834 3.881834 4.506826 14 H 6.617223 6.617223 4.233297 4.233297 5.330574 15 H 6.617223 6.373333 4.233297 4.592283 4.892725 16 H 6.373333 6.617223 4.592283 4.233297 4.557465 17 H 4.233297 4.592283 2.560052 1.840000 3.219400 18 H 4.592283 4.233297 1.840000 2.560052 3.678695 19 H 4.892725 4.557465 3.219400 3.678695 2.882021 20 H 4.557465 4.892725 3.678695 3.219400 2.266667 11 12 13 14 15 11 H 0.000000 12 C 3.239837 0.000000 13 C 4.506826 1.540000 0.000000 14 H 5.330574 2.163046 1.090000 0.000000 15 H 4.557465 2.163046 1.090000 1.779963 0.000000 16 H 4.892725 2.163046 1.090000 1.779963 1.779963 17 H 3.678695 1.090000 2.163046 2.488748 3.059760 18 H 3.219400 1.090000 2.163046 2.488748 2.488748 19 H 2.266667 2.163046 2.740870 3.737486 2.514809 20 H 2.882021 2.163046 2.740870 3.737486 3.080996 16 17 18 19 20 16 H 0.000000 17 H 2.488748 0.000000 18 H 3.059760 1.779963 0.000000 19 H 3.080996 3.059760 2.488748 0.000000 20 H 2.514809 2.488748 3.059760 1.779963 0.000000 Stoichiometry C6H14 Framework group C2V[SGV(C6H2),X(H12)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.770000 0.987310 2 6 0 -0.000000 -0.770000 0.987310 3 6 0 0.000000 -1.283333 -0.464616 4 6 0 0.000000 -2.823333 -0.464616 5 1 0 0.000000 -3.186667 -1.492278 6 1 0 0.889981 -3.186667 0.049215 7 1 0 -0.889981 -3.186667 0.049215 8 1 0 -0.889981 -0.920000 -0.978447 9 1 0 0.889981 -0.920000 -0.978447 10 1 0 0.889981 -1.133333 1.501141 11 1 0 -0.889981 -1.133333 1.501141 12 6 0 0.000000 1.283333 -0.464616 13 6 0 0.000000 2.823333 -0.464616 14 1 0 0.000000 3.186667 -1.492278 15 1 0 -0.889981 3.186667 0.049215 16 1 0 0.889981 3.186667 0.049215 17 1 0 0.889981 0.920000 -0.978447 18 1 0 -0.889981 0.920000 -0.978447 19 1 0 -0.889981 1.133333 1.501141 20 1 0 0.889981 1.133333 1.501141 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3159766 1.5567347 1.3798589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 86 symmetry adapted cartesian basis functions of B2 symmetry. There are 80 symmetry adapted basis functions of A1 symmetry. There are 43 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.3316632439 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 5.26D-06 NBF= 80 43 43 80 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 80 43 43 80 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=578004465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.134355958 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (B1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (B1) (A2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.15680 -10.15677 -10.15613 -10.15592 -10.15050 Alpha occ. eigenvalues -- -10.15049 -0.81299 -0.75989 -0.70654 -0.62829 Alpha occ. eigenvalues -- -0.61488 -0.54549 -0.49135 -0.44391 -0.43723 Alpha occ. eigenvalues -- -0.41730 -0.40813 -0.40257 -0.36219 -0.35816 Alpha occ. eigenvalues -- -0.35630 -0.33210 -0.31153 -0.30751 -0.30666 Alpha virt. eigenvalues -- 0.00399 0.01948 0.02023 0.02736 0.03776 Alpha virt. eigenvalues -- 0.05093 0.05464 0.05927 0.06525 0.06733 Alpha virt. eigenvalues -- 0.07669 0.09269 0.09299 0.09799 0.10543 Alpha virt. eigenvalues -- 0.11749 0.12118 0.13894 0.15163 0.15221 Alpha virt. eigenvalues -- 0.15894 0.16387 0.16575 0.19029 0.19109 Alpha virt. eigenvalues -- 0.19391 0.20094 0.20572 0.21769 0.22338 Alpha virt. eigenvalues -- 0.23407 0.24037 0.24404 0.24941 0.25666 Alpha virt. eigenvalues -- 0.26801 0.27080 0.28818 0.30200 0.30379 Alpha virt. eigenvalues -- 0.32525 0.36436 0.38047 0.39284 0.39783 Alpha virt. eigenvalues -- 0.40150 0.40300 0.44287 0.46796 0.46935 Alpha virt. eigenvalues -- 0.47333 0.48325 0.48540 0.50201 0.54512 Alpha virt. eigenvalues -- 0.54793 0.57531 0.57756 0.58707 0.59323 Alpha virt. eigenvalues -- 0.61642 0.63061 0.63182 0.63620 0.64870 Alpha virt. eigenvalues -- 0.65654 0.65799 0.66621 0.67113 0.69443 Alpha virt. eigenvalues -- 0.70539 0.71599 0.72837 0.73839 0.74200 Alpha virt. eigenvalues -- 0.74392 0.75895 0.78603 0.85565 0.87875 Alpha virt. eigenvalues -- 0.89804 0.91235 0.92811 0.93058 0.95785 Alpha virt. eigenvalues -- 0.97736 0.98297 0.99733 1.01722 1.02853 Alpha virt. eigenvalues -- 1.04080 1.08778 1.13994 1.16296 1.17875 Alpha virt. eigenvalues -- 1.18454 1.20640 1.21027 1.23835 1.25451 Alpha virt. eigenvalues -- 1.28439 1.29594 1.32770 1.33897 1.35884 Alpha virt. eigenvalues -- 1.38633 1.42497 1.45106 1.46412 1.46909 Alpha virt. eigenvalues -- 1.48835 1.52372 1.60915 1.65113 1.65980 Alpha virt. eigenvalues -- 1.71710 1.75312 1.75653 1.77294 1.81830 Alpha virt. eigenvalues -- 1.83586 1.85355 1.90368 1.90676 1.94487 Alpha virt. eigenvalues -- 2.00951 2.06918 2.09831 2.13485 2.14569 Alpha virt. eigenvalues -- 2.15977 2.17253 2.20882 2.24739 2.25534 Alpha virt. eigenvalues -- 2.25622 2.25751 2.27801 2.30625 2.33642 Alpha virt. eigenvalues -- 2.34605 2.34845 2.36842 2.38690 2.38757 Alpha virt. eigenvalues -- 2.41255 2.42742 2.46020 2.47670 2.48403 Alpha virt. eigenvalues -- 2.50052 2.55718 2.59627 2.60757 2.65068 Alpha virt. eigenvalues -- 2.66353 2.70043 2.71813 2.76740 2.77591 Alpha virt. eigenvalues -- 2.79906 2.81271 2.83383 2.85917 2.87149 Alpha virt. eigenvalues -- 2.88903 3.03149 3.03791 3.05539 3.10478 Alpha virt. eigenvalues -- 3.15695 3.19631 3.23667 3.28475 3.28663 Alpha virt. eigenvalues -- 3.30917 3.33961 3.37025 3.38237 3.38960 Alpha virt. eigenvalues -- 3.42396 3.44979 3.45511 3.48174 3.48324 Alpha virt. eigenvalues -- 3.49985 3.57949 3.58145 3.58223 3.58254 Alpha virt. eigenvalues -- 3.60062 3.62804 3.64869 3.65700 3.74501 Alpha virt. eigenvalues -- 3.75616 3.82789 3.83898 3.87510 3.87871 Alpha virt. eigenvalues -- 3.89910 4.18711 4.21993 4.24689 4.24929 Alpha virt. eigenvalues -- 4.26116 4.28895 4.32008 4.32207 4.36528 Alpha virt. eigenvalues -- 4.41893 4.42900 4.46109 4.59692 4.62011 Alpha virt. eigenvalues -- 23.88997 23.92097 23.94565 24.01069 24.06764 Alpha virt. eigenvalues -- 24.19199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.846616 -0.486082 0.290994 0.022132 -0.000647 -0.006229 2 C -0.486082 5.846616 -0.070873 -0.115527 0.022260 -0.003104 3 C 0.290994 -0.070873 5.418970 0.317641 -0.090744 -0.008612 4 C 0.022132 -0.115527 0.317641 5.483752 0.453358 0.376057 5 H -0.000647 0.022260 -0.090744 0.453358 0.585093 -0.029359 6 H -0.006229 -0.003104 -0.008612 0.376057 -0.029359 0.580909 7 H -0.006229 -0.003104 -0.008612 0.376057 -0.029359 -0.034521 8 H 0.001345 -0.056602 0.422110 0.003082 -0.005388 0.008713 9 H 0.001345 -0.056602 0.422110 0.003082 -0.005388 -0.006976 10 H -0.075959 0.477366 -0.075571 -0.003339 -0.000214 0.004049 11 H -0.075959 0.477366 -0.075571 -0.003339 -0.000214 -0.000450 12 C -0.070873 0.290994 -0.407697 -0.226620 -0.007569 0.009593 13 C -0.115527 0.022132 -0.226620 -0.043068 -0.000940 0.000631 14 H 0.022260 -0.000647 -0.007569 -0.000940 0.000000 0.000000 15 H -0.003104 -0.006229 0.009593 0.000631 0.000000 0.000000 16 H -0.003104 -0.006229 0.009593 0.000631 0.000000 -0.000001 17 H -0.056602 0.001345 -0.036098 -0.004333 0.000063 -0.000008 18 H -0.056602 0.001345 -0.036098 -0.004333 0.000063 -0.000099 19 H 0.477366 -0.075959 0.017910 0.001146 0.000024 0.000001 20 H 0.477366 -0.075959 0.017910 0.001146 0.000024 -0.000046 7 8 9 10 11 12 1 C -0.006229 0.001345 0.001345 -0.075959 -0.075959 -0.070873 2 C -0.003104 -0.056602 -0.056602 0.477366 0.477366 0.290994 3 C -0.008612 0.422110 0.422110 -0.075571 -0.075571 -0.407697 4 C 0.376057 0.003082 0.003082 -0.003339 -0.003339 -0.226620 5 H -0.029359 -0.005388 -0.005388 -0.000214 -0.000214 -0.007569 6 H -0.034521 0.008713 -0.006976 0.004049 -0.000450 0.009593 7 H 0.580909 -0.006976 0.008713 -0.000450 0.004049 0.009593 8 H -0.006976 0.634527 -0.045388 0.009376 -0.008987 -0.036098 9 H 0.008713 -0.045388 0.634527 -0.008987 0.009376 -0.036098 10 H -0.000450 0.009376 -0.008987 0.619099 -0.046211 0.017910 11 H 0.004049 -0.008987 0.009376 -0.046211 0.619099 0.017910 12 C 0.009593 -0.036098 -0.036098 0.017910 0.017910 5.418970 13 C 0.000631 -0.004333 -0.004333 0.001146 0.001146 0.317641 14 H 0.000000 0.000063 0.000063 0.000024 0.000024 -0.090744 15 H -0.000001 -0.000008 -0.000099 0.000001 -0.000046 -0.008612 16 H 0.000000 -0.000099 -0.000008 -0.000046 0.000001 -0.008612 17 H -0.000099 -0.001577 -0.007901 0.000754 -0.000793 0.422110 18 H -0.000008 -0.007901 -0.001577 -0.000793 0.000754 0.422110 19 H -0.000046 0.000754 -0.000793 0.007086 -0.018392 -0.075571 20 H 0.000001 -0.000793 0.000754 -0.018392 0.007086 -0.075571 13 14 15 16 17 18 1 C -0.115527 0.022260 -0.003104 -0.003104 -0.056602 -0.056602 2 C 0.022132 -0.000647 -0.006229 -0.006229 0.001345 0.001345 3 C -0.226620 -0.007569 0.009593 0.009593 -0.036098 -0.036098 4 C -0.043068 -0.000940 0.000631 0.000631 -0.004333 -0.004333 5 H -0.000940 0.000000 0.000000 0.000000 0.000063 0.000063 6 H 0.000631 0.000000 0.000000 -0.000001 -0.000008 -0.000099 7 H 0.000631 0.000000 -0.000001 0.000000 -0.000099 -0.000008 8 H -0.004333 0.000063 -0.000008 -0.000099 -0.001577 -0.007901 9 H -0.004333 0.000063 -0.000099 -0.000008 -0.007901 -0.001577 10 H 0.001146 0.000024 0.000001 -0.000046 0.000754 -0.000793 11 H 0.001146 0.000024 -0.000046 0.000001 -0.000793 0.000754 12 C 0.317641 -0.090744 -0.008612 -0.008612 0.422110 0.422110 13 C 5.483752 0.453358 0.376057 0.376057 0.003082 0.003082 14 H 0.453358 0.585093 -0.029359 -0.029359 -0.005388 -0.005388 15 H 0.376057 -0.029359 0.580909 -0.034521 0.008713 -0.006976 16 H 0.376057 -0.029359 -0.034521 0.580909 -0.006976 0.008713 17 H 0.003082 -0.005388 0.008713 -0.006976 0.634527 -0.045388 18 H 0.003082 -0.005388 -0.006976 0.008713 -0.045388 0.634527 19 H -0.003339 -0.000214 0.004049 -0.000450 0.009376 -0.008987 20 H -0.003339 -0.000214 -0.000450 0.004049 -0.008987 0.009376 19 20 1 C 0.477366 0.477366 2 C -0.075959 -0.075959 3 C 0.017910 0.017910 4 C 0.001146 0.001146 5 H 0.000024 0.000024 6 H 0.000001 -0.000046 7 H -0.000046 0.000001 8 H 0.000754 -0.000793 9 H -0.000793 0.000754 10 H 0.007086 -0.018392 11 H -0.018392 0.007086 12 C -0.075571 -0.075571 13 C -0.003339 -0.003339 14 H -0.000214 -0.000214 15 H 0.004049 -0.000450 16 H -0.000450 0.004049 17 H 0.009376 -0.008987 18 H -0.008987 0.009376 19 H 0.619099 -0.046211 20 H -0.046211 0.619099 Mulliken charges: 1 1 C -0.182507 2 C -0.182507 3 C 0.117233 4 C -0.637217 5 H 0.108934 6 H 0.109451 7 H 0.109451 8 H 0.094177 9 H 0.094177 10 H 0.093150 11 H 0.093150 12 C 0.117233 13 C -0.637217 14 H 0.108934 15 H 0.109451 16 H 0.109451 17 H 0.094177 18 H 0.094177 19 H 0.093150 20 H 0.093150 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003794 2 C 0.003794 3 C 0.305587 4 C -0.309381 12 C 0.305587 13 C -0.309381 Electronic spatial extent (au): = 937.6619 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0770 Tot= 0.0770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7349 YY= -45.9258 ZZ= -42.5328 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3296 YY= -2.8613 ZZ= 0.5317 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -2.2634 XYY= -0.0000 XXY= 0.0000 XXZ= 1.0990 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2426 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.9894 YYYY= -1099.5430 ZZZZ= -220.5907 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.1657 XXZZ= -49.2026 YYZZ= -208.7655 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.533316632439D+02 E-N=-1.055086894059D+03 KE= 2.360848537773D+02 Symmetry A1 KE= 1.127520867659D+02 Symmetry A2 KE= 6.345190718710D+00 Symmetry B1 KE= 5.625004290375D+00 Symmetry B2 KE= 1.113625720023D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011718186 -0.000000000 0.007178331 2 6 0.011718186 0.000000000 -0.007178331 3 6 -0.016950009 -0.000000000 0.032816312 4 6 0.005914943 -0.000000000 -0.012362586 5 1 -0.000043988 -0.000000000 0.005354418 6 1 -0.000163683 0.000035139 0.004195177 7 1 -0.000163683 -0.000035139 0.004195177 8 1 0.002062236 0.003019071 0.004229924 9 1 0.002062236 -0.003019071 0.004229924 10 1 -0.002218119 -0.001274412 0.004919409 11 1 -0.002218119 0.001274412 0.004919409 12 6 -0.016950009 0.000000000 -0.032816312 13 6 0.005914943 -0.000000000 0.012362586 14 1 -0.000043988 -0.000000000 -0.005354418 15 1 -0.000163683 -0.000035139 -0.004195177 16 1 -0.000163683 0.000035139 -0.004195177 17 1 0.002062236 -0.003019071 -0.004229924 18 1 0.002062236 0.003019071 -0.004229924 19 1 -0.002218119 0.001274412 -0.004919409 20 1 -0.002218119 -0.001274412 -0.004919409 ------------------------------------------------------------------- Cartesian Forces: Max 0.032816312 RMS 0.008018341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081227908 RMS 0.014741276 Search for a saddle point. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.03840 0.03840 0.03840 0.03840 0.04896 Eigenvalues --- 0.04896 0.04896 0.04896 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.07655 0.07655 0.07655 Eigenvalues --- 0.07655 0.11701 0.11701 0.11701 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21948 0.21948 0.21948 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D22 D23 1 -0.24601 -0.24601 -0.24601 -0.24601 -0.24601 D25 D24 D26 D27 D10 1 -0.24601 -0.24601 -0.24601 -0.24601 0.18627 RFO step: Lambda0=2.368252108D-03 Lambda=-7.71317663D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.26642829 RMS(Int)= 0.01208271 Iteration 2 RMS(Cart)= 0.02450013 RMS(Int)= 0.00064089 Iteration 3 RMS(Cart)= 0.00041952 RMS(Int)= 0.00062723 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00062723 ClnCor: largest displacement from symmetrization is 5.00D-01 for atom 7. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.04532 0.00000 0.07756 0.07756 2.98774 R2 2.91018 0.00735 0.00000 0.01259 0.01259 2.92276 R3 2.05980 0.00164 0.00000 0.00240 0.00240 2.06220 R4 2.05980 0.00164 0.00000 0.00240 0.00240 2.06220 R5 2.91018 0.00735 0.00000 0.01259 0.01259 2.92276 R6 2.05980 0.00164 0.00000 0.00240 0.00240 2.06220 R7 2.05980 0.00164 0.00000 0.00240 0.00240 2.06220 R8 2.91018 0.00138 0.00000 0.00237 0.00237 2.91254 R9 2.05980 -0.00290 0.00000 -0.00423 -0.00423 2.05557 R10 2.05980 -0.00290 0.00000 -0.00423 -0.00423 2.05557 R11 2.05980 0.00174 0.00000 0.00254 0.00254 2.06234 R12 2.05980 0.00150 0.00000 0.00219 0.00219 2.06199 R13 2.05980 0.00150 0.00000 0.00219 0.00219 2.06199 R14 2.91018 0.00138 0.00000 0.00237 0.00237 2.91254 R15 2.05980 -0.00290 0.00000 -0.00423 -0.00423 2.05557 R16 2.05980 -0.00290 0.00000 -0.00423 -0.00423 2.05557 R17 2.05980 0.00174 0.00000 0.00254 0.00254 2.06234 R18 2.05980 0.00150 0.00000 0.00219 0.00219 2.06199 R19 2.05980 0.00150 0.00000 0.00219 0.00219 2.06199 A1 1.91063 0.08123 0.00000 0.17925 0.17931 2.08995 A2 1.91063 -0.02135 0.00000 -0.03643 -0.03646 1.87418 A3 1.91063 -0.02135 0.00000 -0.03643 -0.03646 1.87418 A4 1.91063 -0.02441 0.00000 -0.04878 -0.05004 1.86059 A5 1.91063 -0.02441 0.00000 -0.04878 -0.05004 1.86059 A6 1.91063 0.01029 0.00000 -0.00883 -0.01217 1.89846 A7 1.91063 0.08123 0.00000 0.17925 0.17931 2.08995 A8 1.91063 -0.02135 0.00000 -0.03643 -0.03646 1.87418 A9 1.91063 -0.02135 0.00000 -0.03643 -0.03646 1.87418 A10 1.91063 -0.02441 0.00000 -0.04878 -0.05004 1.86059 A11 1.91063 -0.02441 0.00000 -0.04878 -0.05004 1.86059 A12 1.91063 0.01029 0.00000 -0.00883 -0.01217 1.89846 A13 1.91063 0.00538 0.00000 0.01224 0.01227 1.92290 A14 1.91063 0.00120 0.00000 0.00810 0.00815 1.91879 A15 1.91063 0.00120 0.00000 0.00810 0.00815 1.91879 A16 1.91063 -0.00400 0.00000 -0.01287 -0.01298 1.89765 A17 1.91063 -0.00400 0.00000 -0.01287 -0.01298 1.89765 A18 1.91063 0.00023 0.00000 -0.00269 -0.00289 1.90774 A19 1.91063 0.00583 0.00000 0.01553 0.01544 1.92608 A20 1.91063 0.00373 0.00000 0.00960 0.00954 1.92017 A21 1.91063 0.00373 0.00000 0.00960 0.00954 1.92017 A22 1.91063 -0.00460 0.00000 -0.01174 -0.01182 1.89881 A23 1.91063 -0.00460 0.00000 -0.01174 -0.01182 1.89881 A24 1.91063 -0.00409 0.00000 -0.01126 -0.01130 1.89934 A25 1.91063 0.00538 0.00000 0.01224 0.01227 1.92290 A26 1.91063 0.00120 0.00000 0.00810 0.00815 1.91879 A27 1.91063 0.00120 0.00000 0.00810 0.00815 1.91879 A28 1.91063 -0.00400 0.00000 -0.01287 -0.01298 1.89765 A29 1.91063 -0.00400 0.00000 -0.01287 -0.01298 1.89765 A30 1.91063 0.00023 0.00000 -0.00269 -0.00289 1.90774 A31 1.91063 0.00583 0.00000 0.01553 0.01544 1.92608 A32 1.91063 0.00373 0.00000 0.00960 0.00954 1.92017 A33 1.91063 0.00373 0.00000 0.00960 0.00954 1.92017 A34 1.91063 -0.00460 0.00000 -0.01174 -0.01182 1.89881 A35 1.91063 -0.00460 0.00000 -0.01174 -0.01182 1.89881 A36 1.91063 -0.00409 0.00000 -0.01126 -0.01130 1.89934 D1 -0.00000 0.00000 0.00000 -0.03060 -0.03060 -0.03060 D2 2.09440 0.00677 0.00000 -0.00288 -0.00294 2.09145 D3 -2.09440 -0.00677 0.00000 -0.05831 -0.05825 -2.15264 D4 2.09440 0.00677 0.00000 -0.00288 -0.00294 2.09145 D5 -2.09440 0.01355 0.00000 0.02483 0.02471 -2.06969 D6 0.00000 0.00000 0.00000 -0.03060 -0.03060 -0.03060 D7 -2.09440 -0.00677 0.00000 -0.05831 -0.05825 -2.15264 D8 -0.00000 -0.00000 0.00000 -0.03060 -0.03060 -0.03060 D9 2.09440 -0.01355 0.00000 -0.08602 -0.08590 2.00850 D10 3.14159 0.00000 0.00000 -0.06289 -0.06289 3.07870 D11 -1.04720 -0.00087 0.00000 -0.06620 -0.06619 -1.11339 D12 1.04720 0.00087 0.00000 -0.05958 -0.05959 0.98760 D13 1.04720 -0.00865 0.00000 -0.09817 -0.09725 0.94995 D14 3.14159 -0.00952 0.00000 -0.10148 -0.10054 3.04105 D15 -1.04720 -0.00777 0.00000 -0.09486 -0.09395 -1.14115 D16 -1.04720 0.00865 0.00000 -0.02761 -0.02854 -1.07573 D17 1.04720 0.00777 0.00000 -0.03092 -0.03183 1.01536 D18 3.14159 0.00952 0.00000 -0.02430 -0.02524 3.11635 D19 3.14159 0.00000 0.00000 0.08306 0.08306 -3.05853 D20 -1.04720 -0.00087 0.00000 0.07975 0.07976 -0.96743 D21 1.04720 0.00087 0.00000 0.08637 0.08636 1.13355 D22 1.04720 -0.00865 0.00000 0.04778 0.04871 1.09590 D23 3.14159 -0.00952 0.00000 0.04447 0.04541 -3.09618 D24 -1.04720 -0.00777 0.00000 0.05109 0.05200 -0.99519 D25 -1.04720 0.00865 0.00000 0.11834 0.11741 -0.92978 D26 1.04720 0.00777 0.00000 0.11503 0.11412 1.16131 D27 3.14159 0.00952 0.00000 0.12165 0.12071 -3.02088 D28 3.14159 0.00000 0.00000 0.02954 0.02954 -3.11205 D29 -1.04720 0.00022 0.00000 0.03056 0.03057 -1.01663 D30 1.04720 -0.00022 0.00000 0.02853 0.02851 1.07571 D31 1.04720 -0.00231 0.00000 0.02001 0.02009 1.06728 D32 3.14159 -0.00209 0.00000 0.02102 0.02111 -3.12048 D33 -1.04720 -0.00253 0.00000 0.01899 0.01906 -1.02814 D34 -1.04720 0.00231 0.00000 0.03907 0.03900 -1.00820 D35 1.04720 0.00253 0.00000 0.04009 0.04003 1.08722 D36 3.14159 0.00209 0.00000 0.03806 0.03797 -3.10362 D37 3.14159 -0.00000 0.00000 -0.00165 -0.00165 3.13994 D38 -1.04720 0.00022 0.00000 -0.00063 -0.00062 -1.04782 D39 1.04720 -0.00022 0.00000 -0.00266 -0.00268 1.04452 D40 1.04720 -0.00231 0.00000 -0.01118 -0.01110 1.03609 D41 3.14159 -0.00209 0.00000 -0.01017 -0.01008 3.13152 D42 -1.04720 -0.00253 0.00000 -0.01220 -0.01213 -1.05933 D43 -1.04720 0.00231 0.00000 0.00788 0.00781 -1.03939 D44 1.04720 0.00253 0.00000 0.00890 0.00884 1.05603 D45 3.14159 0.00209 0.00000 0.00687 0.00678 -3.13481 Item Value Threshold Converged? Maximum Force 0.081228 0.000450 NO RMS Force 0.014741 0.000300 NO Maximum Displacement 0.828856 0.001800 NO RMS Displacement 0.277442 0.001200 NO Predicted change in Energy=-3.724199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191514 0.038675 -0.020263 2 6 0 0.192025 0.052910 1.560716 3 6 0 1.534898 0.033922 2.327848 4 6 0 1.279330 -0.067537 3.844373 5 1 0 2.224054 -0.051012 4.390504 6 1 0 0.666370 0.771738 4.176833 7 1 0 0.756929 -0.997660 4.073718 8 1 0 2.128377 -0.822537 2.015626 9 1 0 2.089487 0.947991 2.127524 10 1 0 -0.336114 0.953329 1.878808 11 1 0 -0.370327 -0.820602 1.894791 12 6 0 1.534054 0.046952 -0.788166 13 6 0 1.279762 -0.060506 -2.304493 14 1 0 2.225284 -0.053249 -2.849442 15 1 0 0.751291 -0.988188 -2.529782 16 1 0 0.673006 0.781239 -2.642048 17 1 0 2.069824 0.972344 -0.588612 18 1 0 2.145217 -0.796952 -0.475871 19 1 0 -0.343974 -0.857502 -0.338049 20 1 0 -0.364044 0.916645 -0.354016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581043 0.000000 3 C 2.705240 1.546660 0.000000 4 C 4.016221 2.532159 1.541252 0.000000 5 H 4.857378 3.485346 2.176396 1.091345 0.000000 6 H 4.287013 2.754231 2.171971 1.091161 1.774528 7 H 4.260794 2.781725 2.171971 1.091161 1.774528 8 H 2.939041 2.173202 1.087760 2.152957 2.498890 9 H 3.007016 2.173202 1.087760 2.152957 2.477336 10 H 2.172891 1.091269 2.132517 2.741399 3.724483 11 H 2.172891 1.091269 2.132517 2.662582 3.681258 12 C 1.546660 2.705240 3.116041 4.640949 5.225353 13 C 2.532159 4.016948 4.640322 6.148870 6.761268 14 H 3.485531 4.857459 5.223846 6.760340 7.239946 15 H 2.768662 4.257798 5.025467 6.461910 7.137064 16 H 2.767127 4.292439 5.099138 6.569757 7.249495 17 H 2.173202 2.998516 3.110067 4.621427 5.085532 18 H 2.173202 2.947017 2.987253 4.466129 4.923844 19 H 1.091269 2.172891 3.381095 4.555416 5.440993 20 H 1.091269 2.172891 3.402584 4.614734 5.490454 6 7 8 9 10 6 H 0.000000 7 H 1.774712 0.000000 8 H 3.057776 2.479371 0.000000 9 H 2.501199 3.057604 1.774487 0.000000 10 H 2.513736 3.133485 3.040745 2.438325 0.000000 11 H 2.969512 2.459629 2.501624 3.038548 1.774333 12 C 5.092093 5.033195 2.995076 3.101875 3.381095 13 C 6.563266 6.467858 4.468138 4.616870 4.597708 14 H 7.244264 7.139897 4.926467 5.078495 5.470860 15 H 6.934208 6.603510 4.752319 5.218243 4.938381 16 H 6.818891 6.947880 5.136548 4.978257 4.635308 17 H 4.971860 5.228951 3.163397 2.716316 3.446311 18 H 5.127907 4.760923 2.491685 3.134581 3.842525 19 H 4.905036 4.549211 3.413725 3.906480 2.862451 20 H 4.648801 4.952371 3.853845 3.489820 2.233301 11 12 13 14 15 11 H 0.000000 12 C 3.402584 0.000000 13 C 4.575426 1.541252 0.000000 14 H 5.462031 2.176396 1.091345 0.000000 15 H 4.567599 2.171971 1.091161 1.774528 0.000000 16 H 4.923144 2.171971 1.091161 1.774528 1.774712 17 H 3.916156 1.087760 2.152957 2.487441 3.057835 18 H 3.456669 1.087760 2.152957 2.488644 2.489609 19 H 2.233301 2.132517 2.671820 3.681712 2.453646 20 H 2.841690 2.132517 2.731535 3.724576 3.099406 16 17 18 19 20 16 H 0.000000 17 H 2.490827 0.000000 18 H 3.057845 1.774487 0.000000 19 H 3.004685 3.039331 2.493738 0.000000 20 H 2.515729 2.445782 3.040996 1.774333 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C02V [SGV(C6H2),X(H12)] New FWG=C01 [X(C6H14)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790291 -0.816837 -0.007836 2 6 0 -0.790670 -0.816804 -0.023914 3 6 0 -1.557803 0.525990 -0.047722 4 6 0 -3.074449 0.273679 0.059901 5 1 0 -3.620546 1.217416 0.013277 6 1 0 -3.405944 -0.365173 -0.760227 7 1 0 -3.304881 -0.219454 1.005603 8 1 0 -1.246567 1.145907 0.790167 9 1 0 -1.356411 1.051797 -0.978415 10 1 0 -1.107724 -1.372785 -0.907787 11 1 0 -1.125767 -1.351638 0.866328 12 6 0 1.558224 0.524808 -0.057103 13 6 0 3.074421 0.274025 0.059995 14 1 0 3.619392 1.218872 0.023876 15 1 0 3.298626 -0.225242 1.003974 16 1 0 3.412944 -0.358690 -0.762018 17 1 0 1.359751 1.031442 -0.998990 18 1 0 1.244958 1.161994 0.766960 19 1 0 1.107030 -1.324098 0.904979 20 1 0 1.125056 -1.399509 -0.867659 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1335449 1.2842475 1.1921038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.2904875891 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 5.77D-06 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.504379 -0.495865 -0.495573 0.504109 Ang=-119.42 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.147460365 A.U. after 11 cycles NFock= 11 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010329628 0.000332238 0.009420256 2 6 0.010291976 0.000621253 -0.009443701 3 6 -0.013088065 -0.001263633 0.001857928 4 6 0.003883153 0.000950807 -0.009297873 5 1 -0.000666671 -0.000188638 0.002283530 6 1 -0.000604590 -0.000105257 0.002617706 7 1 -0.000679321 -0.000110901 0.002463545 8 1 0.004531787 -0.000509991 -0.002329999 9 1 0.004545664 0.000891117 -0.002930347 10 1 -0.004180090 -0.001891994 0.002540687 11 1 -0.004040303 0.001848886 0.001875987 12 6 -0.013097114 -0.001290585 -0.001838069 13 6 0.003856308 0.001049674 0.009306541 14 1 -0.000666561 -0.000106765 -0.002281029 15 1 -0.000603742 -0.000181899 -0.002476218 16 1 -0.000666161 -0.000184375 -0.002605178 17 1 0.004612598 0.001037441 0.002846686 18 1 0.004448448 -0.000377658 0.002405679 19 1 -0.003925990 0.001610766 -0.002081415 20 1 -0.004280955 -0.002130487 -0.002334715 ------------------------------------------------------------------- Cartesian Forces: Max 0.013097114 RMS 0.004475451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012400744 RMS 0.002890120 Search for a saddle point. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04374 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.03818 0.03818 0.03840 0.03840 0.04844 Eigenvalues --- 0.04890 0.04896 0.05255 0.05719 0.05719 Eigenvalues --- 0.05719 0.05720 0.07566 0.07578 0.07653 Eigenvalues --- 0.07745 0.11604 0.11604 0.11700 0.11700 Eigenvalues --- 0.15951 0.15998 0.15998 0.15998 0.15999 Eigenvalues --- 0.16001 0.21913 0.21936 0.21944 0.27511 Eigenvalues --- 0.28515 0.28519 0.28519 0.28519 0.34643 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.49878 Eigenvectors required to have negative eigenvalues: D26 D25 D20 D27 D19 1 0.26550 0.25598 0.25212 0.24748 0.24260 D23 D21 D22 D24 D15 1 0.23849 0.23410 0.22897 0.22047 -0.20663 RFO step: Lambda0=1.689372978D-04 Lambda=-3.61719562D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05038128 RMS(Int)= 0.00091074 Iteration 2 RMS(Cart)= 0.00131626 RMS(Int)= 0.00007611 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00007611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98774 -0.01036 0.00000 -0.02282 -0.02282 2.96492 R2 2.92276 -0.00450 0.00000 -0.01239 -0.01239 2.91037 R3 2.06220 0.00121 0.00000 0.00333 0.00333 2.06553 R4 2.06220 0.00118 0.00000 0.00325 0.00325 2.06545 R5 2.92276 -0.00445 0.00000 -0.01224 -0.01224 2.91053 R6 2.06220 0.00120 0.00000 0.00331 0.00331 2.06551 R7 2.06220 0.00118 0.00000 0.00324 0.00324 2.06544 R8 2.91254 -0.00226 0.00000 -0.00669 -0.00669 2.90585 R9 2.05557 0.00354 0.00000 0.00852 0.00852 2.06408 R10 2.05557 0.00361 0.00000 0.00868 0.00868 2.06425 R11 2.06234 0.00056 0.00000 0.00170 0.00170 2.06405 R12 2.06199 0.00106 0.00000 0.00291 0.00291 2.06491 R13 2.06199 0.00094 0.00000 0.00261 0.00261 2.06461 R14 2.91254 -0.00227 0.00000 -0.00672 -0.00672 2.90582 R15 2.05557 0.00368 0.00000 0.00886 0.00886 2.06442 R16 2.05557 0.00348 0.00000 0.00836 0.00836 2.06393 R17 2.06234 0.00056 0.00000 0.00170 0.00170 2.06404 R18 2.06199 0.00096 0.00000 0.00267 0.00267 2.06466 R19 2.06199 0.00103 0.00000 0.00286 0.00286 2.06485 A1 2.08995 -0.01240 0.00000 -0.01792 -0.01784 2.07210 A2 1.87418 0.00409 0.00000 0.01634 0.01640 1.89057 A3 1.87418 0.00394 0.00000 0.01422 0.01428 1.88846 A4 1.86059 0.00432 0.00000 0.01488 0.01494 1.87553 A5 1.86059 0.00434 0.00000 0.01408 0.01414 1.87473 A6 1.89846 -0.00424 0.00000 -0.04763 -0.04760 1.85086 A7 2.08995 -0.01240 0.00000 -0.01789 -0.01782 2.07213 A8 1.87418 0.00405 0.00000 0.01557 0.01563 1.88981 A9 1.87418 0.00397 0.00000 0.01490 0.01497 1.88914 A10 1.86059 0.00430 0.00000 0.01431 0.01437 1.87496 A11 1.86059 0.00436 0.00000 0.01475 0.01481 1.87540 A12 1.89846 -0.00424 0.00000 -0.04767 -0.04764 1.85082 A13 1.92290 0.00280 0.00000 0.02208 0.02184 1.94474 A14 1.91879 -0.00043 0.00000 0.00494 0.00475 1.92353 A15 1.91879 -0.00066 0.00000 0.00192 0.00177 1.92056 A16 1.89765 -0.00007 0.00000 0.00423 0.00403 1.90168 A17 1.89765 -0.00001 0.00000 0.00336 0.00323 1.90088 A18 1.90774 -0.00165 0.00000 -0.03702 -0.03699 1.87075 A19 1.92608 0.00233 0.00000 0.01554 0.01542 1.94150 A20 1.92017 0.00252 0.00000 0.01499 0.01488 1.93506 A21 1.92017 0.00235 0.00000 0.01408 0.01398 1.93415 A22 1.89881 -0.00244 0.00000 -0.01473 -0.01485 1.88396 A23 1.89881 -0.00235 0.00000 -0.01422 -0.01433 1.88448 A24 1.89934 -0.00258 0.00000 -0.01675 -0.01683 1.88250 A25 1.92290 0.00282 0.00000 0.02212 0.02188 1.94478 A26 1.91879 -0.00065 0.00000 0.00201 0.00186 1.92065 A27 1.91879 -0.00045 0.00000 0.00478 0.00458 1.92337 A28 1.89765 -0.00004 0.00000 0.00311 0.00298 1.90063 A29 1.89765 -0.00004 0.00000 0.00447 0.00427 1.90192 A30 1.90774 -0.00165 0.00000 -0.03697 -0.03694 1.87080 A31 1.92608 0.00231 0.00000 0.01545 0.01533 1.94140 A32 1.92017 0.00235 0.00000 0.01404 0.01394 1.93411 A33 1.92017 0.00254 0.00000 0.01513 0.01502 1.93519 A34 1.89881 -0.00235 0.00000 -0.01424 -0.01435 1.88446 A35 1.89881 -0.00244 0.00000 -0.01472 -0.01484 1.88397 A36 1.89934 -0.00259 0.00000 -0.01674 -0.01683 1.88251 D1 -0.03060 -0.00011 0.00000 -0.01724 -0.01724 -0.04784 D2 2.09145 0.00030 0.00000 0.00275 0.00275 2.09420 D3 -2.15264 -0.00056 0.00000 -0.03727 -0.03726 -2.18991 D4 2.09145 0.00037 0.00000 0.00417 0.00417 2.09562 D5 -2.06969 0.00078 0.00000 0.02417 0.02416 -2.04553 D6 -0.03060 -0.00008 0.00000 -0.01585 -0.01585 -0.04645 D7 -2.15264 -0.00049 0.00000 -0.03575 -0.03575 -2.18839 D8 -0.03060 -0.00007 0.00000 -0.01576 -0.01576 -0.04635 D9 2.00850 -0.00093 0.00000 -0.05578 -0.05577 1.95273 D10 3.07870 0.00031 0.00000 0.02510 0.02511 3.10381 D11 -1.11339 0.00161 0.00000 0.04412 0.04414 -1.06925 D12 0.98760 -0.00113 0.00000 0.00265 0.00261 0.99021 D13 0.94995 -0.00016 0.00000 0.00291 0.00293 0.95288 D14 3.04105 0.00115 0.00000 0.02193 0.02196 3.06301 D15 -1.14115 -0.00159 0.00000 -0.01954 -0.01957 -1.16072 D16 -1.07573 0.00058 0.00000 0.04374 0.04375 -1.03199 D17 1.01536 0.00188 0.00000 0.06276 0.06278 1.07814 D18 3.11635 -0.00086 0.00000 0.02129 0.02125 3.13760 D19 -3.05853 -0.00026 0.00000 -0.02807 -0.02808 -3.08662 D20 -0.96743 0.00115 0.00000 -0.00584 -0.00580 -0.97324 D21 1.13355 -0.00158 0.00000 -0.04732 -0.04734 1.08621 D22 1.09590 -0.00065 0.00000 -0.04874 -0.04876 1.04715 D23 -3.09618 0.00076 0.00000 -0.02652 -0.02647 -3.12266 D24 -0.99519 -0.00198 0.00000 -0.06799 -0.06801 -1.06321 D25 -0.92978 0.00009 0.00000 -0.00791 -0.00793 -0.93772 D26 1.16131 0.00150 0.00000 0.01431 0.01435 1.17566 D27 -3.02088 -0.00124 0.00000 -0.02716 -0.02719 -3.04807 D28 -3.11205 0.00005 0.00000 -0.00108 -0.00107 -3.11312 D29 -1.01663 0.00011 0.00000 0.00010 0.00011 -1.01652 D30 1.07571 -0.00002 0.00000 -0.00231 -0.00231 1.07340 D31 1.06728 -0.00110 0.00000 -0.02327 -0.02332 1.04397 D32 -3.12048 -0.00104 0.00000 -0.02210 -0.02213 3.14058 D33 -1.02814 -0.00116 0.00000 -0.02450 -0.02455 -1.05269 D34 -1.00820 0.00094 0.00000 0.01687 0.01690 -0.99130 D35 1.08722 0.00100 0.00000 0.01804 0.01809 1.10531 D36 -3.10362 0.00087 0.00000 0.01564 0.01567 -3.08795 D37 3.13994 -0.00010 0.00000 -0.00463 -0.00463 3.13531 D38 -1.04782 -0.00004 0.00000 -0.00351 -0.00351 -1.05133 D39 1.04452 -0.00016 0.00000 -0.00585 -0.00586 1.03866 D40 1.03609 -0.00099 0.00000 -0.02255 -0.02258 1.01352 D41 3.13152 -0.00094 0.00000 -0.02143 -0.02146 3.11006 D42 -1.05933 -0.00106 0.00000 -0.02376 -0.02381 -1.08314 D43 -1.03939 0.00104 0.00000 0.01754 0.01759 -1.02180 D44 1.05603 0.00109 0.00000 0.01866 0.01871 1.07474 D45 -3.13481 0.00097 0.00000 0.01633 0.01636 -3.11845 Item Value Threshold Converged? Maximum Force 0.012401 0.000450 NO RMS Force 0.002890 0.000300 NO Maximum Displacement 0.156872 0.001800 NO RMS Displacement 0.050729 0.001200 NO Predicted change in Energy=-1.804617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160051 0.019682 -0.014303 2 6 0 0.160597 0.038399 1.554554 3 6 0 1.511015 0.010720 2.294673 4 6 0 1.315175 -0.044475 3.818864 5 1 0 2.274153 -0.035032 4.341620 6 1 0 0.733110 0.811928 4.167825 7 1 0 0.781888 -0.952750 4.109198 8 1 0 2.095843 -0.856609 1.980407 9 1 0 2.093278 0.900450 2.044511 10 1 0 -0.376635 0.930365 1.886925 11 1 0 -0.423966 -0.815204 1.907066 12 6 0 1.510103 0.038945 -0.755184 13 6 0 1.315973 -0.037339 -2.278665 14 1 0 2.274926 -0.017080 -2.801154 15 1 0 0.798963 -0.958245 -2.558567 16 1 0 0.719090 0.804496 -2.637804 17 1 0 2.056839 0.953336 -0.513508 18 1 0 2.128841 -0.801640 -0.433546 19 1 0 -0.384057 -0.867940 -0.347149 20 1 0 -0.418223 0.877994 -0.365761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568969 0.000000 3 C 2.675173 1.540185 0.000000 4 C 4.003947 2.543033 1.537712 0.000000 5 H 4.842157 3.498606 2.185055 1.092246 0.000000 6 H 4.294910 2.784835 2.180773 1.092703 1.767019 7 H 4.282004 2.809730 2.180000 1.092544 1.767224 8 H 2.914454 2.174297 1.092267 2.156137 2.506414 9 H 2.958350 2.172199 1.092352 2.155610 2.486876 10 H 2.175326 1.093019 2.138978 2.746802 3.739544 11 H 2.174803 1.092985 2.139284 2.696962 3.716929 12 C 1.540102 2.675081 3.049987 4.578959 5.154285 13 C 2.542979 4.004273 4.577747 6.097533 6.689267 14 H 3.498655 4.842072 5.152843 6.689283 7.142797 15 H 2.799613 4.280021 4.999985 6.463209 7.116255 16 H 2.794855 4.298219 5.058315 6.539467 7.199679 17 H 2.172262 2.951225 3.012031 4.507232 4.959472 18 H 2.174044 2.920992 2.912871 4.395263 4.838493 19 H 1.093029 2.175908 3.367873 4.573964 5.453840 20 H 1.092989 2.174296 3.398829 4.622413 5.499267 6 7 8 9 10 6 H 0.000000 7 H 1.766326 0.000000 8 H 3.070156 2.503492 0.000000 9 H 2.523164 3.068717 1.758230 0.000000 10 H 2.539305 3.134771 3.052075 2.475116 0.000000 11 H 3.016192 2.514435 2.521216 3.049406 1.746326 12 C 5.043535 5.017565 2.937442 2.986733 3.366771 13 C 6.528264 6.475185 4.406711 4.491492 4.599295 14 H 7.185480 7.131452 4.858005 4.935112 5.468685 15 H 6.955732 6.667789 4.721707 5.130139 4.971044 16 H 6.805648 6.972366 5.097312 4.880745 4.657212 17 H 4.866944 5.160240 3.081726 2.558825 3.418246 18 H 5.071912 4.740637 2.414804 3.006516 3.829078 19 H 4.945202 4.607130 3.401111 3.870973 2.867934 20 H 4.677964 4.981681 3.851478 3.481028 2.253679 11 12 13 14 15 11 H 0.000000 12 C 3.399671 0.000000 13 C 4.599218 1.537693 0.000000 14 H 5.485285 2.184969 1.092243 0.000000 15 H 4.632267 2.179977 1.092572 1.767232 0.000000 16 H 4.958411 2.180832 1.092674 1.767002 1.766328 17 H 3.891183 1.092446 2.155481 2.494513 3.068984 18 H 3.463448 1.092186 2.156241 2.498488 2.511736 19 H 2.255186 2.139340 2.703840 3.717027 2.509593 20 H 2.834201 2.138713 2.739429 3.739699 3.108330 16 17 18 19 20 16 H 0.000000 17 H 2.514827 0.000000 18 H 3.070150 1.758272 0.000000 19 H 3.043201 3.050032 2.515257 0.000000 20 H 2.541861 2.480613 3.051770 1.746367 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784279 -0.843965 0.002443 2 6 0 -0.784541 -0.843794 -0.019159 3 6 0 -1.524633 0.506920 -0.021795 4 6 0 -3.048933 0.312334 0.034789 5 1 0 -3.571617 1.270898 0.003829 6 1 0 -3.396357 -0.287951 -0.809578 7 1 0 -3.340963 -0.201354 0.953753 8 1 0 -1.211925 1.110202 0.833372 9 1 0 -1.272807 1.069971 -0.923343 10 1 0 -1.115306 -1.400019 -0.900011 11 1 0 -1.138651 -1.409916 0.846131 12 6 0 1.525270 0.505350 -0.044399 13 6 0 3.048598 0.312875 0.038825 14 1 0 3.571178 1.271164 -0.001029 15 1 0 3.326782 -0.184279 0.971115 16 1 0 3.409247 -0.301925 -0.789360 17 1 0 1.285303 1.032362 -0.970743 18 1 0 1.202126 1.141973 0.782137 19 1 0 1.115467 -1.368925 0.902135 20 1 0 1.137279 -1.440514 -0.842628 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8601176 1.3096668 1.2081850 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.9874724635 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 5.72D-06 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002714 0.000119 0.000007 Ang= -0.31 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.149831522 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003813119 -0.000066508 0.003944304 2 6 0.003812396 0.000330343 -0.003953966 3 6 -0.004817944 -0.000210337 0.001378526 4 6 0.001235548 0.000292205 -0.004597123 5 1 -0.000020823 -0.000079576 0.000357839 6 1 -0.000228736 0.000190542 0.000673435 7 1 -0.000352565 -0.000189504 0.000684342 8 1 0.001203887 -0.000223175 -0.000805486 9 1 0.001383562 0.000111022 -0.001302750 10 1 -0.001025940 0.000048814 0.000969898 11 1 -0.001202492 -0.000049928 0.000552275 12 6 -0.004796565 -0.000045831 -0.001367189 13 6 0.001231659 0.000380086 0.004594558 14 1 -0.000021142 -0.000020567 -0.000362586 15 1 -0.000286483 -0.000244023 -0.000684437 16 1 -0.000290470 0.000135380 -0.000666819 17 1 0.001439251 0.000224647 0.001244718 18 1 0.001152697 -0.000108928 0.000843855 19 1 -0.000908785 -0.000279900 -0.000632065 20 1 -0.001320174 -0.000194760 -0.000871330 ------------------------------------------------------------------- Cartesian Forces: Max 0.004817944 RMS 0.001720539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006581635 RMS 0.001480376 Search for a saddle point. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04867 0.00231 0.00237 0.00237 0.00359 Eigenvalues --- 0.03810 0.03818 0.03838 0.03838 0.04388 Eigenvalues --- 0.04889 0.04895 0.05254 0.05717 0.05717 Eigenvalues --- 0.05718 0.05719 0.07572 0.07588 0.07649 Eigenvalues --- 0.07735 0.11610 0.11610 0.11695 0.11695 Eigenvalues --- 0.15601 0.15989 0.15994 0.15994 0.15997 Eigenvalues --- 0.16004 0.21849 0.21921 0.21941 0.27389 Eigenvalues --- 0.28430 0.28519 0.28519 0.28534 0.34611 Eigenvalues --- 0.34783 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.49824 Eigenvectors required to have negative eigenvalues: D26 D25 D20 D27 D19 1 0.27633 0.25986 0.25255 0.24547 0.23608 D23 D21 D15 D22 D13 1 0.22835 0.22169 -0.21801 0.21188 -0.20136 RFO step: Lambda0=2.805921714D-05 Lambda=-1.27112707D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06665571 RMS(Int)= 0.00172458 Iteration 2 RMS(Cart)= 0.00218100 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00002964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96492 -0.00604 0.00000 -0.02477 -0.02477 2.94015 R2 2.91037 -0.00311 0.00000 -0.01683 -0.01683 2.89354 R3 2.06553 0.00087 0.00000 0.00459 0.00459 2.07012 R4 2.06545 0.00083 0.00000 0.00435 0.00435 2.06980 R5 2.91053 -0.00313 0.00000 -0.01704 -0.01704 2.89349 R6 2.06551 0.00084 0.00000 0.00442 0.00442 2.06992 R7 2.06544 0.00086 0.00000 0.00454 0.00454 2.06998 R8 2.90585 -0.00294 0.00000 -0.01815 -0.01815 2.88770 R9 2.06408 0.00105 0.00000 0.00391 0.00391 2.06799 R10 2.06425 0.00113 0.00000 0.00428 0.00428 2.06852 R11 2.06405 0.00015 0.00000 0.00094 0.00094 2.06499 R12 2.06491 0.00049 0.00000 0.00253 0.00253 2.06744 R13 2.06461 0.00051 0.00000 0.00271 0.00271 2.06732 R14 2.90582 -0.00295 0.00000 -0.01816 -0.01816 2.88766 R15 2.06442 0.00118 0.00000 0.00456 0.00456 2.06899 R16 2.06393 0.00099 0.00000 0.00356 0.00356 2.06749 R17 2.06404 0.00015 0.00000 0.00096 0.00096 2.06500 R18 2.06466 0.00052 0.00000 0.00273 0.00273 2.06739 R19 2.06485 0.00048 0.00000 0.00252 0.00252 2.06737 A1 2.07210 -0.00658 0.00000 -0.01955 -0.01948 2.05262 A2 1.89057 0.00215 0.00000 0.01438 0.01442 1.90499 A3 1.88846 0.00209 0.00000 0.01172 0.01172 1.90019 A4 1.87553 0.00213 0.00000 0.00822 0.00830 1.88383 A5 1.87473 0.00204 0.00000 0.00495 0.00500 1.87973 A6 1.85086 -0.00147 0.00000 -0.02116 -0.02120 1.82966 A7 2.07213 -0.00658 0.00000 -0.01953 -0.01946 2.05267 A8 1.88981 0.00214 0.00000 0.01353 0.01355 1.90336 A9 1.88914 0.00211 0.00000 0.01281 0.01283 1.90197 A10 1.87496 0.00207 0.00000 0.00655 0.00662 1.88158 A11 1.87540 0.00208 0.00000 0.00634 0.00641 1.88181 A12 1.85082 -0.00147 0.00000 -0.02112 -0.02117 1.82965 A13 1.94474 0.00084 0.00000 0.01243 0.01236 1.95710 A14 1.92353 -0.00030 0.00000 -0.00043 -0.00048 1.92305 A15 1.92056 -0.00030 0.00000 0.00112 0.00104 1.92159 A16 1.90168 0.00008 0.00000 0.00185 0.00182 1.90350 A17 1.90088 0.00015 0.00000 0.00423 0.00417 1.90505 A18 1.87075 -0.00052 0.00000 -0.02041 -0.02040 1.85035 A19 1.94150 0.00021 0.00000 0.00349 0.00348 1.94497 A20 1.93506 0.00058 0.00000 0.00646 0.00644 1.94150 A21 1.93415 0.00064 0.00000 0.00742 0.00740 1.94155 A22 1.88396 -0.00043 0.00000 -0.00536 -0.00537 1.87859 A23 1.88448 -0.00045 0.00000 -0.00539 -0.00540 1.87907 A24 1.88250 -0.00064 0.00000 -0.00755 -0.00757 1.87493 A25 1.94478 0.00085 0.00000 0.01250 0.01242 1.95720 A26 1.92065 -0.00030 0.00000 0.00101 0.00093 1.92158 A27 1.92337 -0.00029 0.00000 -0.00010 -0.00015 1.92322 A28 1.90063 0.00013 0.00000 0.00381 0.00376 1.90439 A29 1.90192 0.00008 0.00000 0.00205 0.00202 1.90394 A30 1.87080 -0.00052 0.00000 -0.02049 -0.02049 1.85031 A31 1.94140 0.00022 0.00000 0.00355 0.00354 1.94494 A32 1.93411 0.00063 0.00000 0.00725 0.00724 1.94135 A33 1.93519 0.00059 0.00000 0.00654 0.00652 1.94172 A34 1.88446 -0.00045 0.00000 -0.00547 -0.00548 1.87898 A35 1.88397 -0.00043 0.00000 -0.00528 -0.00529 1.87868 A36 1.88251 -0.00063 0.00000 -0.00753 -0.00756 1.87495 D1 -0.04784 -0.00020 0.00000 -0.08583 -0.08583 -0.13367 D2 2.09420 -0.00043 0.00000 -0.07977 -0.07980 2.01440 D3 -2.18991 0.00003 0.00000 -0.09100 -0.09097 -2.28087 D4 2.09562 -0.00036 0.00000 -0.07678 -0.07681 2.01881 D5 -2.04553 -0.00059 0.00000 -0.07072 -0.07078 -2.11631 D6 -0.04645 -0.00012 0.00000 -0.08195 -0.08195 -0.12839 D7 -2.18839 0.00010 0.00000 -0.08817 -0.08814 -2.27653 D8 -0.04635 -0.00013 0.00000 -0.08211 -0.08211 -0.12846 D9 1.95273 0.00034 0.00000 -0.09333 -0.09327 1.85946 D10 3.10381 0.00016 0.00000 0.02763 0.02762 3.13143 D11 -1.06925 0.00069 0.00000 0.04137 0.04136 -1.02788 D12 0.99021 -0.00031 0.00000 0.01677 0.01677 1.00698 D13 0.95288 0.00025 0.00000 0.01540 0.01540 0.96828 D14 3.06301 0.00078 0.00000 0.02914 0.02914 3.09215 D15 -1.16072 -0.00022 0.00000 0.00455 0.00455 -1.15617 D16 -1.03199 -0.00006 0.00000 0.03347 0.03347 -0.99852 D17 1.07814 0.00047 0.00000 0.04720 0.04721 1.12535 D18 3.13760 -0.00053 0.00000 0.02261 0.02262 -3.12297 D19 -3.08662 -0.00014 0.00000 -0.03278 -0.03278 -3.11940 D20 -0.97324 0.00032 0.00000 -0.02246 -0.02246 -0.99569 D21 1.08621 -0.00068 0.00000 -0.04708 -0.04708 1.03913 D22 1.04715 0.00000 0.00000 -0.04244 -0.04244 1.00471 D23 -3.12266 0.00046 0.00000 -0.03211 -0.03212 3.12841 D24 -1.06321 -0.00054 0.00000 -0.05674 -0.05674 -1.11995 D25 -0.93772 -0.00031 0.00000 -0.02428 -0.02427 -0.96199 D26 1.17566 0.00015 0.00000 -0.01395 -0.01395 1.16171 D27 -3.04807 -0.00085 0.00000 -0.03857 -0.03858 -3.08665 D28 -3.11312 -0.00005 0.00000 -0.00825 -0.00826 -3.12138 D29 -1.01652 -0.00006 0.00000 -0.00837 -0.00838 -1.02489 D30 1.07340 -0.00006 0.00000 -0.00874 -0.00874 1.06466 D31 1.04397 -0.00028 0.00000 -0.01701 -0.01702 1.02694 D32 3.14058 -0.00029 0.00000 -0.01712 -0.01714 3.12344 D33 -1.05269 -0.00029 0.00000 -0.01750 -0.01751 -1.07020 D34 -0.99130 0.00022 0.00000 0.00399 0.00401 -0.98729 D35 1.10531 0.00020 0.00000 0.00387 0.00389 1.10920 D36 -3.08795 0.00021 0.00000 0.00350 0.00352 -3.08443 D37 3.13531 0.00001 0.00000 0.00184 0.00184 3.13715 D38 -1.05133 0.00001 0.00000 0.00216 0.00216 -1.04917 D39 1.03866 0.00001 0.00000 0.00175 0.00176 1.04042 D40 1.01352 -0.00026 0.00000 -0.01002 -0.01004 1.00348 D41 3.11006 -0.00026 0.00000 -0.00970 -0.00972 3.10034 D42 -1.08314 -0.00025 0.00000 -0.01010 -0.01012 -1.09326 D43 -1.02180 0.00024 0.00000 0.01120 0.01121 -1.01059 D44 1.07474 0.00025 0.00000 0.01152 0.01153 1.08627 D45 -3.11845 0.00025 0.00000 0.01111 0.01113 -3.10732 Item Value Threshold Converged? Maximum Force 0.006582 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.194038 0.001800 NO RMS Displacement 0.066607 0.001200 NO Predicted change in Energy=-6.788907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134996 -0.013518 -0.007615 2 6 0 0.135369 0.029492 1.547652 3 6 0 1.489403 -0.040229 2.259132 4 6 0 1.342361 -0.019933 3.780013 5 1 0 2.315700 -0.049589 4.275816 6 1 0 0.826514 0.884362 4.116290 7 1 0 0.763381 -0.878100 4.133738 8 1 0 2.024754 -0.947863 1.963893 9 1 0 2.121288 0.797769 1.948228 10 1 0 -0.371205 0.941936 1.880274 11 1 0 -0.485084 -0.789769 1.926761 12 6 0 1.488581 0.058695 -0.719763 13 6 0 1.343967 -0.007549 -2.239546 14 1 0 2.315742 0.049365 -2.736049 15 1 0 0.865972 -0.940790 -2.551723 16 1 0 0.730654 0.816535 -2.615818 17 1 0 2.007264 0.984098 -0.448990 18 1 0 2.135005 -0.758419 -0.385925 19 1 0 -0.373820 -0.924278 -0.341763 20 1 0 -0.483878 0.807784 -0.384605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555862 0.000000 3 C 2.640695 1.531167 0.000000 4 C 3.975411 2.538249 1.528107 0.000000 5 H 4.806719 3.493276 2.179420 1.092744 0.000000 6 H 4.276795 2.793991 2.177918 1.094043 1.765047 7 H 4.277052 2.811754 2.177908 1.093979 1.765308 8 H 2.886352 2.167546 1.094333 2.150582 2.497305 9 H 2.903251 2.166700 1.094614 2.151929 2.484648 10 H 2.175605 1.095357 2.137766 2.733223 3.733792 11 H 2.174598 1.095388 2.137962 2.714175 3.729654 12 C 1.531196 2.640684 2.980537 4.502837 5.064747 13 C 2.538338 3.975544 4.501146 6.019571 6.587562 14 H 3.493416 4.806716 5.063861 6.588727 7.012563 15 H 2.804754 4.275524 4.933964 6.416058 7.036422 16 H 2.801165 4.278819 5.007483 6.479237 7.124406 17 H 2.166895 2.898593 2.941317 4.397117 4.846383 18 H 2.167494 2.891033 2.815834 4.304495 4.718784 19 H 1.095461 2.176888 3.319307 4.555453 5.414854 20 H 1.095292 2.173206 3.406216 4.622154 5.503840 6 7 8 9 10 6 H 0.000000 7 H 1.763678 0.000000 8 H 3.070120 2.510807 0.000000 9 H 2.526743 3.070651 1.748369 0.000000 10 H 2.537245 3.110935 3.052695 2.497583 0.000000 11 H 3.052383 2.537167 2.515086 3.051871 1.736068 12 C 4.950502 4.995995 2.915931 2.839846 3.316491 13 C 6.438937 6.458613 4.360798 4.334768 4.562483 14 H 7.061839 7.103800 4.813376 4.747670 5.415422 15 H 6.913402 6.686541 4.661932 4.984773 4.971705 16 H 6.733133 6.959121 5.075584 4.771241 4.630838 17 H 4.716556 5.100629 3.091081 2.407151 3.329318 18 H 4.967979 4.724725 2.360019 2.805384 3.782585 19 H 4.958449 4.617950 3.327126 3.799352 2.901760 20 H 4.688395 4.981293 3.858883 3.497013 2.271645 11 12 13 14 15 11 H 0.000000 12 C 3.408715 0.000000 13 C 4.616861 1.528084 0.000000 14 H 5.503686 2.179378 1.092749 0.000000 15 H 4.680275 2.177771 1.094017 1.765280 0.000000 16 H 4.969232 2.178027 1.094005 1.765080 1.763692 17 H 3.873318 1.094861 2.151607 2.489884 3.070704 18 H 3.494906 1.094069 2.150687 2.491638 2.516820 19 H 2.275230 2.139547 2.718964 3.730191 2.534024 20 H 2.809732 2.136366 2.728844 3.733946 3.094512 16 17 18 19 20 16 H 0.000000 17 H 2.520507 0.000000 18 H 3.070034 1.748330 0.000000 19 H 3.069466 3.053352 2.514690 0.000000 20 H 2.540370 2.498203 3.051482 1.736085 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777356 -0.865029 0.023541 2 6 0 -0.777651 -0.864676 -0.028026 3 6 0 -1.489258 0.489848 0.029875 4 6 0 -3.010031 0.342917 0.002071 5 1 0 -3.505814 1.316487 0.023317 6 1 0 -3.341424 -0.178151 -0.901033 7 1 0 -3.368576 -0.230990 0.861645 8 1 0 -1.198920 1.030445 0.935978 9 1 0 -1.173636 1.116784 -0.810075 10 1 0 -1.105341 -1.376518 -0.939313 11 1 0 -1.161373 -1.480278 0.792746 12 6 0 1.490135 0.488005 -0.052654 13 6 0 3.009504 0.343554 0.022792 14 1 0 3.506489 1.314906 -0.037062 15 1 0 3.316457 -0.129030 0.960510 16 1 0 3.390193 -0.274615 -0.795616 17 1 0 1.224550 1.001317 -0.982545 18 1 0 1.151925 1.139239 0.758823 19 1 0 1.106397 -1.368569 0.939080 20 1 0 1.158745 -1.488744 -0.792049 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6427194 1.3458115 1.2349112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.4198196650 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 5.76D-06 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.005109 0.000704 0.000023 Ang= -0.59 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.150597954 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001869811 -0.000661583 -0.000392641 2 6 -0.001845894 0.000951467 0.000395946 3 6 0.001380258 -0.000402486 -0.000452011 4 6 -0.000055462 0.000093495 0.001047264 5 1 -0.000035628 -0.000070910 0.000017223 6 1 0.000086054 -0.000037156 -0.000060433 7 1 0.000017068 0.000111439 -0.000063304 8 1 -0.000044149 -0.000355581 -0.000055972 9 1 -0.000241300 -0.000125293 -0.000024884 10 1 0.000741485 0.000464869 -0.000226885 11 1 -0.000001623 -0.000029799 -0.000596910 12 6 0.001382062 0.000581022 0.000460416 13 6 -0.000081896 0.000130579 -0.001061521 14 1 -0.000033066 -0.000023944 -0.000013269 15 1 0.000039727 0.000084152 0.000086383 16 1 0.000057007 -0.000064379 0.000031663 17 1 -0.000127821 0.000114530 0.000074523 18 1 -0.000133712 -0.000108537 0.000024069 19 1 0.000944509 -0.000554404 0.000393904 20 1 -0.000177808 -0.000097482 0.000416437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869811 RMS 0.000557148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204731 RMS 0.000295631 Search for a saddle point. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04863 -0.00157 0.00237 0.00237 0.00273 Eigenvalues --- 0.03802 0.03822 0.03836 0.03839 0.04651 Eigenvalues --- 0.04890 0.04895 0.05385 0.05716 0.05716 Eigenvalues --- 0.05717 0.05718 0.07584 0.07600 0.07644 Eigenvalues --- 0.07739 0.11624 0.11624 0.11690 0.11690 Eigenvalues --- 0.15604 0.15984 0.15992 0.15992 0.15994 Eigenvalues --- 0.16001 0.21840 0.21923 0.21940 0.27406 Eigenvalues --- 0.28470 0.28519 0.28519 0.28535 0.34611 Eigenvalues --- 0.34784 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.49797 Eigenvectors required to have negative eigenvalues: D26 D25 D20 D27 D19 1 -0.27804 -0.26124 -0.25232 -0.24650 -0.23552 D23 D21 D15 D22 D13 1 -0.22797 -0.22078 0.21908 -0.21116 0.20232 RFO step: Lambda0=1.100328224D-09 Lambda=-2.46073012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12543730 RMS(Int)= 0.03070783 Iteration 2 RMS(Cart)= 0.05319614 RMS(Int)= 0.00128028 Iteration 3 RMS(Cart)= 0.00193666 RMS(Int)= 0.00006045 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00006044 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94015 -0.00000 0.00000 -0.01155 -0.01155 2.92860 R2 2.89354 0.00119 0.00000 0.00510 0.00510 2.89864 R3 2.07012 -0.00010 0.00000 0.00189 0.00189 2.07201 R4 2.06980 -0.00012 0.00000 0.00155 0.00155 2.07136 R5 2.89349 0.00120 0.00000 0.00509 0.00509 2.89857 R6 2.06992 -0.00002 0.00000 0.00252 0.00252 2.07244 R7 2.06998 -0.00018 0.00000 0.00100 0.00100 2.07098 R8 2.88770 0.00094 0.00000 0.00000 0.00000 2.88771 R9 2.06799 0.00029 0.00000 0.00458 0.00458 2.07257 R10 2.06852 -0.00023 0.00000 -0.00043 -0.00043 2.06809 R11 2.06499 -0.00002 0.00000 0.00034 0.00034 2.06533 R12 2.06744 -0.00009 0.00000 0.00060 0.00060 2.06804 R13 2.06732 -0.00012 0.00000 0.00048 0.00048 2.06780 R14 2.88766 0.00095 0.00000 0.00014 0.00014 2.88780 R15 2.06899 0.00005 0.00000 0.00262 0.00262 2.07161 R16 2.06749 0.00001 0.00000 0.00152 0.00152 2.06901 R17 2.06500 -0.00002 0.00000 0.00032 0.00032 2.06532 R18 2.06739 -0.00011 0.00000 0.00052 0.00052 2.06791 R19 2.06737 -0.00009 0.00000 0.00059 0.00059 2.06796 A1 2.05262 -0.00042 0.00000 -0.01794 -0.01805 2.03457 A2 1.90499 0.00003 0.00000 0.00381 0.00386 1.90885 A3 1.90019 -0.00011 0.00000 -0.00716 -0.00733 1.89285 A4 1.88383 0.00019 0.00000 0.00681 0.00682 1.89065 A5 1.87973 0.00014 0.00000 -0.00205 -0.00228 1.87745 A6 1.82966 0.00025 0.00000 0.02115 0.02116 1.85082 A7 2.05267 -0.00042 0.00000 -0.01798 -0.01813 2.03454 A8 1.90336 0.00004 0.00000 0.00575 0.00584 1.90920 A9 1.90197 -0.00013 0.00000 -0.00956 -0.00982 1.89215 A10 1.88158 0.00026 0.00000 0.01047 0.01052 1.89209 A11 1.88181 0.00008 0.00000 -0.00522 -0.00554 1.87626 A12 1.82965 0.00025 0.00000 0.02125 0.02128 1.85093 A13 1.95710 0.00022 0.00000 0.00608 0.00608 1.96318 A14 1.92305 -0.00019 0.00000 -0.00880 -0.00881 1.91425 A15 1.92159 -0.00009 0.00000 -0.00256 -0.00258 1.91902 A16 1.90350 0.00001 0.00000 -0.00034 -0.00033 1.90318 A17 1.90505 -0.00006 0.00000 0.00082 0.00082 1.90588 A18 1.85035 0.00011 0.00000 0.00480 0.00478 1.85513 A19 1.94497 0.00006 0.00000 0.00194 0.00194 1.94692 A20 1.94150 -0.00006 0.00000 0.00124 0.00124 1.94273 A21 1.94155 -0.00003 0.00000 0.00241 0.00241 1.94396 A22 1.87859 0.00001 0.00000 -0.00140 -0.00140 1.87718 A23 1.87907 -0.00001 0.00000 -0.00222 -0.00222 1.87685 A24 1.87493 0.00003 0.00000 -0.00234 -0.00234 1.87259 A25 1.95720 0.00020 0.00000 0.00577 0.00578 1.96298 A26 1.92158 -0.00014 0.00000 -0.00594 -0.00595 1.91563 A27 1.92322 -0.00014 0.00000 -0.00543 -0.00544 1.91778 A28 1.90439 -0.00006 0.00000 -0.00081 -0.00080 1.90359 A29 1.90394 0.00002 0.00000 0.00168 0.00169 1.90563 A30 1.85031 0.00011 0.00000 0.00473 0.00472 1.85503 A31 1.94494 0.00006 0.00000 0.00195 0.00195 1.94689 A32 1.94135 -0.00009 0.00000 0.00089 0.00089 1.94224 A33 1.94172 0.00001 0.00000 0.00280 0.00280 1.94452 A34 1.87898 0.00001 0.00000 -0.00204 -0.00204 1.87694 A35 1.87868 -0.00001 0.00000 -0.00157 -0.00157 1.87711 A36 1.87495 0.00003 0.00000 -0.00241 -0.00242 1.87254 D1 -0.13367 -0.00065 0.00000 -0.31352 -0.31341 -0.44708 D2 2.01440 -0.00058 0.00000 -0.30797 -0.30792 1.70648 D3 -2.28087 -0.00033 0.00000 -0.28486 -0.28488 -2.56576 D4 2.01881 -0.00068 0.00000 -0.31461 -0.31454 1.70427 D5 -2.11631 -0.00061 0.00000 -0.30907 -0.30905 -2.42536 D6 -0.12839 -0.00036 0.00000 -0.28595 -0.28602 -0.41441 D7 -2.27653 -0.00043 0.00000 -0.29139 -0.29137 -2.56790 D8 -0.12846 -0.00036 0.00000 -0.28584 -0.28588 -0.41434 D9 1.85946 -0.00011 0.00000 -0.26272 -0.26285 1.59661 D10 3.13143 0.00016 0.00000 0.05272 0.05269 -3.09906 D11 -1.02788 0.00013 0.00000 0.05143 0.05139 -0.97649 D12 1.00698 0.00009 0.00000 0.05045 0.05043 1.05741 D13 0.96828 0.00026 0.00000 0.05510 0.05512 1.02340 D14 3.09215 0.00023 0.00000 0.05381 0.05382 -3.13721 D15 -1.15617 0.00020 0.00000 0.05283 0.05285 -1.10331 D16 -0.99852 -0.00018 0.00000 0.02836 0.02837 -0.97015 D17 1.12535 -0.00021 0.00000 0.02707 0.02707 1.15242 D18 -3.12297 -0.00024 0.00000 0.02609 0.02611 -3.09686 D19 -3.11940 0.00005 0.00000 -0.05948 -0.05953 3.10426 D20 -0.99569 0.00007 0.00000 -0.06197 -0.06202 -1.05772 D21 1.03913 0.00004 0.00000 -0.06286 -0.06291 0.97622 D22 1.00471 0.00008 0.00000 -0.06283 -0.06281 0.94190 D23 3.12841 0.00011 0.00000 -0.06532 -0.06531 3.06311 D24 -1.11995 0.00007 0.00000 -0.06622 -0.06619 -1.18614 D25 -0.96199 -0.00037 0.00000 -0.08993 -0.08990 -1.05189 D26 1.16171 -0.00034 0.00000 -0.09242 -0.09240 1.06932 D27 -3.08665 -0.00038 0.00000 -0.09332 -0.09328 3.10326 D28 -3.12138 -0.00007 0.00000 -0.05373 -0.05373 3.10807 D29 -1.02489 -0.00006 0.00000 -0.05335 -0.05336 -1.07825 D30 1.06466 -0.00007 0.00000 -0.05387 -0.05387 1.01079 D31 1.02694 0.00002 0.00000 -0.04637 -0.04637 0.98057 D32 3.12344 0.00004 0.00000 -0.04600 -0.04600 3.07744 D33 -1.07020 0.00002 0.00000 -0.04651 -0.04651 -1.11671 D34 -0.98729 -0.00008 0.00000 -0.05235 -0.05235 -1.03964 D35 1.10920 -0.00007 0.00000 -0.05198 -0.05197 1.05723 D36 -3.08443 -0.00008 0.00000 -0.05249 -0.05249 -3.13692 D37 3.13715 0.00000 0.00000 0.01727 0.01727 -3.12876 D38 -1.04917 -0.00001 0.00000 0.01661 0.01661 -1.03256 D39 1.04042 -0.00003 0.00000 0.01603 0.01603 1.05645 D40 1.00348 0.00008 0.00000 0.02153 0.02153 1.02501 D41 3.10034 0.00007 0.00000 0.02087 0.02087 3.12121 D42 -1.09326 0.00006 0.00000 0.02029 0.02029 -1.07296 D43 -1.01059 -0.00003 0.00000 0.01542 0.01542 -0.99517 D44 1.08627 -0.00004 0.00000 0.01476 0.01476 1.10103 D45 -3.10732 -0.00005 0.00000 0.01418 0.01418 -3.09314 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.588149 0.001800 NO RMS Displacement 0.170477 0.001200 NO Predicted change in Energy=-2.094985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132387 -0.101732 -0.002907 2 6 0 0.125443 0.034614 1.540816 3 6 0 1.463928 -0.190061 2.255451 4 6 0 1.362005 0.017842 3.765916 5 1 0 2.315066 -0.178748 4.263421 6 1 0 1.069259 1.044335 4.007231 7 1 0 0.614806 -0.646517 4.210515 8 1 0 1.821956 -1.207687 2.057633 9 1 0 2.222236 0.486534 1.849405 10 1 0 -0.252435 1.026403 1.817025 11 1 0 -0.591246 -0.687129 1.948835 12 6 0 1.469110 0.158691 -0.708728 13 6 0 1.356159 0.057397 -2.229337 14 1 0 2.318947 0.232687 -2.715941 15 1 0 1.006838 -0.933086 -2.536564 16 1 0 0.647210 0.790062 -2.626978 17 1 0 1.840623 1.155196 -0.442800 18 1 0 2.221644 -0.553862 -0.355581 19 1 0 -0.214829 -1.103892 -0.281019 20 1 0 -0.602144 0.598955 -0.416391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549748 0.000000 3 C 2.623163 1.533859 0.000000 4 C 3.966142 2.545670 1.528109 0.000000 5 H 4.792867 3.500364 2.180942 1.092924 0.000000 6 H 4.274624 2.827283 2.179044 1.094359 1.764540 7 H 4.275797 2.798340 2.179825 1.094234 1.764225 8 H 2.885066 2.165310 1.096758 2.152140 2.483420 9 H 2.853872 2.167025 1.094388 2.152367 2.505732 10 H 2.175529 1.096690 2.148931 2.724296 3.745571 11 H 2.162320 1.095917 2.136546 2.759341 3.749988 12 C 1.533894 2.623221 2.984629 4.478141 5.054876 13 C 2.545571 3.966011 4.492903 5.995387 6.567433 14 H 3.500491 4.792774 5.062066 6.555636 6.991480 15 H 2.806285 4.282328 4.870773 6.383703 6.965650 16 H 2.818881 4.267723 5.046364 6.478916 7.155274 17 H 2.165974 2.851715 3.038449 4.385879 4.914572 18 H 2.166517 2.887332 2.742986 4.248830 4.635150 19 H 1.096463 2.175101 3.176003 4.485797 5.282821 20 H 1.096115 2.162990 3.468420 4.656959 5.569163 6 7 8 9 10 6 H 0.000000 7 H 1.762620 0.000000 8 H 3.072310 2.531211 0.000000 9 H 2.509325 3.072861 1.753273 0.000000 10 H 2.558164 3.046238 3.058128 2.533082 0.000000 11 H 3.161051 2.563476 2.471106 3.050091 1.751673 12 C 4.815031 5.057386 3.105518 2.686768 3.177431 13 C 6.320692 6.520491 4.493942 4.191704 4.460896 14 H 6.886330 7.186995 5.010857 4.573421 5.271601 15 H 6.836326 6.764532 4.674020 4.767519 4.937520 16 H 6.652482 6.986854 5.226529 4.755086 4.540306 17 H 4.517751 5.138301 3.440309 2.418044 3.082902 18 H 4.787103 4.841461 2.531963 2.438111 3.652194 19 H 4.965164 4.590356 3.102992 3.606584 2.990210 20 H 4.749778 4.943726 3.906535 3.622650 2.300685 11 12 13 14 15 11 H 0.000000 12 C 3.467437 0.000000 13 C 4.669457 1.528159 0.000000 14 H 5.574533 2.180964 1.092919 0.000000 15 H 4.767931 2.178683 1.094290 1.764323 0.000000 16 H 4.965272 2.180329 1.094315 1.764452 1.762597 17 H 3.876605 1.096250 2.152112 2.499398 3.072454 18 H 3.638742 1.094875 2.152595 2.489865 2.525125 19 H 2.299485 2.147720 2.759083 3.759695 2.570822 20 H 2.692290 2.137613 2.723052 3.735621 3.071011 16 17 18 19 20 16 H 0.000000 17 H 2.515590 0.000000 18 H 3.073145 1.753187 0.000000 19 H 3.135872 3.058518 2.498898 0.000000 20 H 2.546390 2.505436 3.050650 1.751579 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771292 -0.867922 0.087144 2 6 0 -0.769448 -0.870240 -0.079690 3 6 0 -1.488933 0.460597 0.173165 4 6 0 -2.994974 0.365609 -0.067530 5 1 0 -3.496655 1.312062 0.149324 6 1 0 -3.215932 0.105571 -1.107328 7 1 0 -3.452234 -0.402172 0.563956 8 1 0 -1.311318 0.786174 1.205315 9 1 0 -1.069983 1.239876 -0.470955 10 1 0 -1.025938 -1.216459 -1.088191 11 1 0 -1.191275 -1.609351 0.610825 12 6 0 1.481529 0.476240 -0.116877 13 6 0 2.999900 0.359837 0.010678 14 1 0 3.489446 1.327599 -0.124425 15 1 0 3.287738 -0.020743 0.995451 16 1 0 3.412174 -0.325627 -0.736111 17 1 0 1.235090 0.879183 -1.106154 18 1 0 1.114116 1.205896 0.612069 19 1 0 1.029791 -1.246762 1.083080 20 1 0 1.198789 -1.579972 -0.628188 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4857816 1.3531257 1.2444684 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.6085370183 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 7.46D-06 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999909 -0.013166 0.002871 -0.000194 Ang= -1.54 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.152800182 A.U. after 11 cycles NFock= 11 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744921 -0.000169583 -0.000421113 2 6 0.000766040 0.000051444 0.000374071 3 6 0.000204314 -0.001306996 -0.000643964 4 6 -0.000565081 0.000144312 0.001536679 5 1 0.000024717 0.000071297 -0.000251914 6 1 0.000006632 -0.000227673 -0.000366480 7 1 0.000170396 -0.000076114 -0.000235225 8 1 0.000065631 0.000629048 -0.000439634 9 1 -0.000242650 -0.000513207 0.000704264 10 1 0.001230437 -0.000325199 -0.000173432 11 1 -0.001561482 0.002317402 -0.000047585 12 6 0.000029723 0.001033170 0.000564699 13 6 -0.000518405 -0.000240657 -0.001499011 14 1 0.000000756 0.000027468 0.000243548 15 1 0.000114816 0.000080607 0.000268762 16 1 0.000137898 -0.000088726 0.000387219 17 1 0.000046788 -0.000339649 0.000116591 18 1 -0.000313609 0.000697668 -0.000309827 19 1 0.000971511 0.000398618 -0.000104240 20 1 -0.001313353 -0.002163231 0.000296593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317402 RMS 0.000710425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795569 RMS 0.000491384 Search for a saddle point. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04868 -0.00150 0.00237 0.00242 0.00274 Eigenvalues --- 0.03806 0.03827 0.03836 0.03839 0.04651 Eigenvalues --- 0.04891 0.04895 0.05391 0.05716 0.05716 Eigenvalues --- 0.05717 0.05717 0.07603 0.07618 0.07643 Eigenvalues --- 0.07739 0.11644 0.11644 0.11688 0.11688 Eigenvalues --- 0.15604 0.15982 0.15991 0.15991 0.15993 Eigenvalues --- 0.16000 0.21845 0.21928 0.21941 0.27407 Eigenvalues --- 0.28469 0.28519 0.28519 0.28536 0.34613 Eigenvalues --- 0.34785 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.49814 Eigenvectors required to have negative eigenvalues: D26 D25 D20 D27 D19 1 -0.27425 -0.25761 -0.24962 -0.24274 -0.23298 D23 D21 D15 D22 D13 1 -0.22522 -0.21812 0.21675 -0.20858 0.19996 RFO step: Lambda0=6.287091627D-05 Lambda=-3.72908620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12887565 RMS(Int)= 0.03333590 Iteration 2 RMS(Cart)= 0.05966514 RMS(Int)= 0.00152103 Iteration 3 RMS(Cart)= 0.00219465 RMS(Int)= 0.00004181 Iteration 4 RMS(Cart)= 0.00000302 RMS(Int)= 0.00004178 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92860 0.00052 0.00000 -0.01091 -0.01091 2.91769 R2 2.89864 -0.00014 0.00000 -0.00065 -0.00065 2.89799 R3 2.07201 -0.00065 0.00000 -0.00132 -0.00132 2.07070 R4 2.07136 -0.00061 0.00000 -0.00146 -0.00146 2.06990 R5 2.89857 0.00004 0.00000 0.00052 0.00052 2.89909 R6 2.07244 -0.00076 0.00000 -0.00155 -0.00155 2.07089 R7 2.07098 -0.00052 0.00000 -0.00130 -0.00130 2.06968 R8 2.88771 0.00069 0.00000 0.00055 0.00055 2.88826 R9 2.07257 -0.00048 0.00000 0.00120 0.00120 2.07377 R10 2.06809 -0.00075 0.00000 -0.00414 -0.00414 2.06396 R11 2.06533 -0.00011 0.00000 -0.00024 -0.00024 2.06509 R12 2.06804 -0.00030 0.00000 -0.00081 -0.00081 2.06723 R13 2.06780 -0.00017 0.00000 -0.00007 -0.00007 2.06773 R14 2.88780 0.00063 0.00000 0.00027 0.00027 2.88807 R15 2.07161 -0.00026 0.00000 0.00110 0.00110 2.07271 R16 2.06901 -0.00077 0.00000 -0.00293 -0.00293 2.06609 R17 2.06532 -0.00010 0.00000 -0.00024 -0.00024 2.06508 R18 2.06791 -0.00018 0.00000 -0.00015 -0.00015 2.06776 R19 2.06796 -0.00029 0.00000 -0.00078 -0.00078 2.06718 A1 2.03457 0.00101 0.00000 -0.01175 -0.01181 2.02277 A2 1.90885 -0.00023 0.00000 0.00329 0.00336 1.91221 A3 1.89285 -0.00042 0.00000 -0.01125 -0.01133 1.88152 A4 1.89065 -0.00008 0.00000 0.01034 0.01034 1.90099 A5 1.87745 -0.00008 0.00000 0.00023 0.00004 1.87749 A6 1.85082 -0.00031 0.00000 0.01123 0.01122 1.86204 A7 2.03454 0.00109 0.00000 -0.01102 -0.01111 2.02343 A8 1.90920 -0.00021 0.00000 0.00554 0.00560 1.91481 A9 1.89215 -0.00050 0.00000 -0.01420 -0.01431 1.87784 A10 1.89209 -0.00016 0.00000 0.01189 0.01190 1.90400 A11 1.87626 -0.00005 0.00000 -0.00151 -0.00175 1.87452 A12 1.85093 -0.00029 0.00000 0.01122 0.01124 1.86216 A13 1.96318 -0.00067 0.00000 -0.00230 -0.00231 1.96088 A14 1.91425 0.00008 0.00000 -0.00981 -0.00981 1.90443 A15 1.91902 0.00048 0.00000 0.00344 0.00345 1.92246 A16 1.90318 0.00035 0.00000 0.00311 0.00308 1.90625 A17 1.90588 0.00003 0.00000 0.00032 0.00032 1.90619 A18 1.85513 -0.00025 0.00000 0.00573 0.00573 1.86087 A19 1.94692 -0.00020 0.00000 -0.00271 -0.00272 1.94420 A20 1.94273 -0.00034 0.00000 -0.00366 -0.00366 1.93907 A21 1.94396 -0.00017 0.00000 0.00006 0.00006 1.94401 A22 1.87718 0.00026 0.00000 0.00239 0.00239 1.87957 A23 1.87685 0.00021 0.00000 0.00157 0.00157 1.87842 A24 1.87259 0.00029 0.00000 0.00279 0.00279 1.87538 A25 1.96298 -0.00062 0.00000 -0.00216 -0.00217 1.96082 A26 1.91563 0.00009 0.00000 -0.00640 -0.00640 1.90923 A27 1.91778 0.00038 0.00000 -0.00164 -0.00163 1.91614 A28 1.90359 0.00032 0.00000 0.00365 0.00364 1.90723 A29 1.90563 0.00007 0.00000 0.00079 0.00079 1.90642 A30 1.85503 -0.00022 0.00000 0.00630 0.00629 1.86132 A31 1.94689 -0.00020 0.00000 -0.00265 -0.00265 1.94424 A32 1.94224 -0.00020 0.00000 -0.00166 -0.00167 1.94057 A33 1.94452 -0.00033 0.00000 -0.00225 -0.00225 1.94227 A34 1.87694 0.00021 0.00000 0.00167 0.00167 1.87861 A35 1.87711 0.00027 0.00000 0.00252 0.00252 1.87963 A36 1.87254 0.00030 0.00000 0.00282 0.00282 1.87536 D1 -0.44708 -0.00123 0.00000 -0.32435 -0.32425 -0.77134 D2 1.70648 -0.00080 0.00000 -0.31202 -0.31197 1.39451 D3 -2.56576 -0.00153 0.00000 -0.30350 -0.30352 -2.86928 D4 1.70427 -0.00078 0.00000 -0.31651 -0.31644 1.38783 D5 -2.42536 -0.00035 0.00000 -0.30417 -0.30415 -2.72951 D6 -0.41441 -0.00108 0.00000 -0.29565 -0.29571 -0.71012 D7 -2.56790 -0.00150 0.00000 -0.30755 -0.30755 -2.87545 D8 -0.41434 -0.00107 0.00000 -0.29522 -0.29526 -0.70960 D9 1.59661 -0.00180 0.00000 -0.28669 -0.28681 1.30979 D10 -3.09906 0.00004 0.00000 0.11140 0.11138 -2.98768 D11 -0.97649 0.00010 0.00000 0.11007 0.11006 -0.86643 D12 1.05741 0.00010 0.00000 0.11302 0.11301 1.17042 D13 1.02340 -0.00031 0.00000 0.10709 0.10711 1.13051 D14 -3.13721 -0.00025 0.00000 0.10577 0.10579 -3.03142 D15 -1.10331 -0.00025 0.00000 0.10872 0.10874 -0.99457 D16 -0.97015 0.00013 0.00000 0.08877 0.08875 -0.88140 D17 1.15242 0.00018 0.00000 0.08744 0.08743 1.23986 D18 -3.09686 0.00019 0.00000 0.09039 0.09038 -3.00648 D19 3.10426 0.00032 0.00000 -0.05543 -0.05545 3.04881 D20 -1.05772 0.00038 0.00000 -0.05993 -0.05993 -1.11765 D21 0.97622 0.00040 0.00000 -0.05672 -0.05674 0.91949 D22 0.94190 -0.00008 0.00000 -0.06454 -0.06453 0.87737 D23 3.06311 -0.00002 0.00000 -0.06904 -0.06901 2.99410 D24 -1.18614 0.00000 0.00000 -0.06583 -0.06581 -1.25195 D25 -1.05189 0.00037 0.00000 -0.08273 -0.08275 -1.13464 D26 1.06932 0.00043 0.00000 -0.08723 -0.08723 0.98209 D27 3.10326 0.00045 0.00000 -0.08402 -0.08403 3.01923 D28 3.10807 -0.00001 0.00000 -0.05323 -0.05323 3.05484 D29 -1.07825 -0.00004 0.00000 -0.05452 -0.05453 -1.13277 D30 1.01079 -0.00002 0.00000 -0.05341 -0.05341 0.95737 D31 0.98057 0.00008 0.00000 -0.04142 -0.04142 0.93915 D32 3.07744 0.00005 0.00000 -0.04272 -0.04271 3.03473 D33 -1.11671 0.00007 0.00000 -0.04161 -0.04160 -1.15831 D34 -1.03964 0.00017 0.00000 -0.05016 -0.05017 -1.08981 D35 1.05723 0.00014 0.00000 -0.05146 -0.05146 1.00577 D36 -3.13692 0.00016 0.00000 -0.05035 -0.05035 3.09591 D37 -3.12876 -0.00009 0.00000 0.00633 0.00633 -3.12243 D38 -1.03256 -0.00009 0.00000 0.00552 0.00552 -1.02704 D39 1.05645 -0.00007 0.00000 0.00647 0.00646 1.06291 D40 1.02501 -0.00002 0.00000 0.01334 0.01334 1.03835 D41 3.12121 -0.00001 0.00000 0.01253 0.01253 3.13374 D42 -1.07296 0.00000 0.00000 0.01347 0.01348 -1.05949 D43 -0.99517 0.00003 0.00000 0.00335 0.00335 -0.99182 D44 1.10103 0.00003 0.00000 0.00254 0.00254 1.10357 D45 -3.09314 0.00005 0.00000 0.00349 0.00348 -3.08966 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.638968 0.001800 NO RMS Displacement 0.174889 0.001200 NO Predicted change in Energy=-3.610968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185641 -0.211890 0.002753 2 6 0 0.154555 0.036832 1.526249 3 6 0 1.431683 -0.331366 2.292365 4 6 0 1.360398 0.066639 3.766313 5 1 0 2.239181 -0.279875 4.315749 6 1 0 1.305340 1.153401 3.878568 7 1 0 0.476980 -0.358607 4.252113 8 1 0 1.595908 -1.413850 2.217999 9 1 0 2.298130 0.148407 1.831945 10 1 0 -0.092472 1.085927 1.724504 11 1 0 -0.661751 -0.562772 1.942954 12 6 0 1.463709 0.227923 -0.721738 13 6 0 1.327575 0.145753 -2.241745 14 1 0 2.252511 0.443886 -2.741550 15 1 0 1.090649 -0.873027 -2.563064 16 1 0 0.528252 0.798433 -2.604676 17 1 0 1.708572 1.257984 -0.435290 18 1 0 2.303615 -0.394345 -0.401260 19 1 0 0.010591 -1.274575 -0.199141 20 1 0 -0.652106 0.335121 -0.443048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543978 0.000000 3 C 2.609448 1.534131 0.000000 4 C 3.952469 2.544176 1.528402 0.000000 5 H 4.777403 3.496752 2.179171 1.092799 0.000000 6 H 4.259070 2.846829 2.176358 1.093930 1.765635 7 H 4.261862 2.773205 2.180095 1.094196 1.765106 8 H 2.888057 2.158817 1.097393 2.155131 2.469869 9 H 2.817510 2.168136 1.092200 2.151234 2.521147 10 H 2.173960 1.095869 2.157367 2.705321 3.743870 11 H 2.146059 1.095228 2.134971 2.794617 3.758402 12 C 1.533551 2.608418 3.065721 4.492136 5.122059 13 C 2.543559 3.947862 4.560332 6.008668 6.634222 14 H 3.497599 4.772968 5.158981 6.579549 7.094327 15 H 2.799921 4.292620 4.897437 6.404432 6.999215 16 H 2.817237 4.217135 5.106236 6.466645 7.209876 17 H 2.161418 2.784568 3.169039 4.381096 5.021845 18 H 2.163869 2.918846 2.831934 4.297771 4.718838 19 H 1.095766 2.171977 3.019396 4.398370 5.132277 20 H 1.095344 2.148908 3.502694 4.673432 5.602133 6 7 8 9 10 6 H 0.000000 7 H 1.764054 0.000000 8 H 3.071269 2.550129 0.000000 9 H 2.486828 3.070972 1.755791 0.000000 10 H 2.568739 2.966439 3.056640 2.570110 0.000000 11 H 3.249815 2.582752 2.428375 3.046144 1.757841 12 C 4.695146 5.104591 3.369710 2.687727 3.023569 13 C 6.202747 6.568720 4.732196 4.187712 4.316432 14 H 6.725066 7.260017 5.336613 4.583257 5.084959 15 H 6.756265 6.862059 4.838009 4.670914 4.860094 16 H 6.539290 6.953915 5.412234 4.820644 4.382893 17 H 4.333925 5.109006 3.767139 2.592122 2.817459 18 H 4.659292 4.999176 2.898406 2.298220 3.528641 19 H 4.919263 4.568389 2.893993 3.373874 3.046802 20 H 4.814305 4.878589 3.897901 3.730194 2.361182 11 12 13 14 15 11 H 0.000000 12 C 3.499051 0.000000 13 C 4.687337 1.528301 0.000000 14 H 5.608107 2.179104 1.092793 0.000000 15 H 4.844724 2.177555 1.094209 1.765232 0.000000 16 H 4.893866 2.178536 1.093905 1.765647 1.764030 17 H 3.819637 1.096830 2.155341 2.505486 3.074160 18 H 3.783795 1.093327 2.152148 2.486403 2.524642 19 H 2.355266 2.154567 2.814961 3.800416 2.629809 20 H 2.549374 2.136781 2.681475 3.705637 2.998547 16 17 18 19 20 16 H 0.000000 17 H 2.512086 0.000000 18 H 3.070777 1.756537 0.000000 19 H 3.217442 3.058228 2.464471 0.000000 20 H 2.506101 2.534667 3.044692 1.757776 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762251 -0.829431 0.154441 2 6 0 -0.751957 -0.836040 -0.147217 3 6 0 -1.533005 0.401881 0.312214 4 6 0 -2.992586 0.369101 -0.140069 5 1 0 -3.555411 1.212253 0.268016 6 1 0 -3.068158 0.415507 -1.230398 7 1 0 -3.490313 -0.549677 0.184554 8 1 0 -1.495413 0.464596 1.407168 9 1 0 -1.058773 1.308855 -0.069101 10 1 0 -0.914294 -0.984207 -1.220819 11 1 0 -1.186640 -1.704277 0.359477 12 6 0 1.498094 0.483452 -0.139928 13 6 0 3.014801 0.339069 -0.019679 14 1 0 3.522160 1.287344 -0.213478 15 1 0 3.302287 0.008109 0.982873 16 1 0 3.401321 -0.396329 -0.731310 17 1 0 1.245819 0.823337 -1.151793 18 1 0 1.154930 1.262054 0.546644 19 1 0 0.928761 -1.102776 1.202420 20 1 0 1.228135 -1.612985 -0.452825 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6289249 1.3357714 1.2441724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.4947887789 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 9.08D-06 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999715 -0.023629 0.003323 -0.000582 Ang= -2.74 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.155406959 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001494372 0.002636209 0.001870811 2 6 0.001926965 -0.003502004 -0.001733976 3 6 -0.002098278 -0.001433874 -0.000226933 4 6 0.000159412 -0.000198793 0.001132035 5 1 0.000037205 0.000338853 0.000146339 6 1 -0.000210113 -0.000195672 0.000005494 7 1 0.000265261 -0.000177772 -0.000120646 8 1 0.000767234 0.000860040 -0.000840090 9 1 0.000737565 0.000077476 0.000341779 10 1 0.000927468 0.000338246 -0.000636061 11 1 -0.002239453 0.003026328 0.000847528 12 6 -0.001785762 0.000691261 0.000403551 13 6 0.000492654 -0.000280375 -0.000983621 14 1 -0.000086272 -0.000052930 -0.000205965 15 1 0.000084049 0.000169900 0.000053159 16 1 0.000104972 -0.000085146 0.000153726 17 1 0.000430127 -0.000435767 0.000070005 18 1 0.000638814 0.000604402 0.000093283 19 1 0.000229542 -0.000014172 -0.000321117 20 1 -0.001875762 -0.002366210 -0.000049301 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502004 RMS 0.001114463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091695 RMS 0.000493492 Search for a saddle point. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04793 0.00067 0.00237 0.00245 0.00274 Eigenvalues --- 0.03818 0.03833 0.03836 0.03842 0.04671 Eigenvalues --- 0.04892 0.04895 0.05410 0.05716 0.05717 Eigenvalues --- 0.05717 0.05718 0.07613 0.07635 0.07645 Eigenvalues --- 0.07742 0.11654 0.11654 0.11689 0.11691 Eigenvalues --- 0.15606 0.15984 0.15992 0.15992 0.15994 Eigenvalues --- 0.16005 0.21848 0.21926 0.21943 0.27410 Eigenvalues --- 0.28487 0.28519 0.28519 0.28550 0.34614 Eigenvalues --- 0.34785 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34825 0.49810 Eigenvectors required to have negative eigenvalues: D26 D25 D20 D27 D19 1 0.26792 0.25213 0.24673 0.23717 0.23094 D23 D21 D15 D22 D13 1 0.22108 0.21598 -0.21072 0.20529 -0.19399 RFO step: Lambda0=1.792381161D-04 Lambda=-1.86870967D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12684855 RMS(Int)= 0.01345743 Iteration 2 RMS(Cart)= 0.02224823 RMS(Int)= 0.00019291 Iteration 3 RMS(Cart)= 0.00028765 RMS(Int)= 0.00002028 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91769 -0.00122 0.00000 -0.01754 -0.01754 2.90015 R2 2.89799 0.00027 0.00000 0.00117 0.00117 2.89916 R3 2.07070 0.00004 0.00000 0.00099 0.00099 2.07169 R4 2.06990 0.00027 0.00000 0.00201 0.00201 2.07191 R5 2.89909 0.00011 0.00000 0.00062 0.00062 2.89971 R6 2.07089 -0.00000 0.00000 0.00089 0.00089 2.07178 R7 2.06968 0.00033 0.00000 0.00223 0.00223 2.07191 R8 2.88826 0.00105 0.00000 0.00383 0.00383 2.89209 R9 2.07377 -0.00068 0.00000 -0.00154 -0.00154 2.07224 R10 2.06396 0.00048 0.00000 0.00063 0.00063 2.06459 R11 2.06509 -0.00000 0.00000 0.00009 0.00009 2.06518 R12 2.06723 -0.00018 0.00000 -0.00078 -0.00078 2.06645 R13 2.06773 -0.00020 0.00000 -0.00054 -0.00054 2.06719 R14 2.88807 0.00094 0.00000 0.00307 0.00307 2.89114 R15 2.07271 -0.00030 0.00000 -0.00018 -0.00018 2.07253 R16 2.06609 0.00017 0.00000 0.00011 0.00011 2.06619 R17 2.06508 0.00001 0.00000 0.00013 0.00013 2.06521 R18 2.06776 -0.00019 0.00000 -0.00052 -0.00052 2.06723 R19 2.06718 -0.00018 0.00000 -0.00074 -0.00074 2.06644 A1 2.02277 -0.00004 0.00000 -0.00970 -0.00969 2.01308 A2 1.91221 -0.00018 0.00000 -0.00578 -0.00577 1.90644 A3 1.88152 0.00013 0.00000 -0.00249 -0.00245 1.87907 A4 1.90099 0.00030 0.00000 0.00828 0.00822 1.90921 A5 1.87749 0.00049 0.00000 0.01176 0.01173 1.88922 A6 1.86204 -0.00075 0.00000 -0.00134 -0.00142 1.86063 A7 2.02343 0.00023 0.00000 -0.00709 -0.00710 2.01633 A8 1.91481 -0.00046 0.00000 -0.01013 -0.01013 1.90468 A9 1.87784 0.00028 0.00000 0.00132 0.00134 1.87918 A10 1.90400 0.00021 0.00000 0.00658 0.00650 1.91050 A11 1.87452 0.00036 0.00000 0.01106 0.01105 1.88557 A12 1.86216 -0.00069 0.00000 -0.00092 -0.00098 1.86118 A13 1.96088 0.00031 0.00000 0.00509 0.00509 1.96597 A14 1.90443 0.00008 0.00000 -0.00435 -0.00435 1.90008 A15 1.92246 0.00007 0.00000 0.00131 0.00131 1.92378 A16 1.90625 -0.00002 0.00000 0.00218 0.00218 1.90843 A17 1.90619 -0.00016 0.00000 -0.00199 -0.00200 1.90420 A18 1.86087 -0.00032 0.00000 -0.00264 -0.00264 1.85823 A19 1.94420 0.00038 0.00000 0.00285 0.00285 1.94705 A20 1.93907 0.00001 0.00000 -0.00157 -0.00157 1.93750 A21 1.94401 -0.00023 0.00000 -0.00224 -0.00224 1.94177 A22 1.87957 -0.00017 0.00000 -0.00011 -0.00011 1.87946 A23 1.87842 -0.00007 0.00000 0.00003 0.00003 1.87845 A24 1.87538 0.00006 0.00000 0.00110 0.00110 1.87648 A25 1.96082 0.00045 0.00000 0.00631 0.00631 1.96712 A26 1.90923 -0.00012 0.00000 -0.00421 -0.00423 1.90500 A27 1.91614 0.00023 0.00000 0.00110 0.00110 1.91725 A28 1.90723 0.00005 0.00000 0.00380 0.00380 1.91103 A29 1.90642 -0.00037 0.00000 -0.00482 -0.00482 1.90160 A30 1.86132 -0.00030 0.00000 -0.00262 -0.00262 1.85870 A31 1.94424 0.00037 0.00000 0.00274 0.00274 1.94698 A32 1.94057 -0.00004 0.00000 -0.00123 -0.00123 1.93934 A33 1.94227 -0.00020 0.00000 -0.00296 -0.00296 1.93930 A34 1.87861 -0.00014 0.00000 -0.00052 -0.00052 1.87808 A35 1.87963 -0.00006 0.00000 0.00089 0.00089 1.88052 A36 1.87536 0.00007 0.00000 0.00117 0.00117 1.87653 D1 -0.77134 -0.00057 0.00000 -0.22761 -0.22764 -0.99898 D2 1.39451 -0.00048 0.00000 -0.23255 -0.23254 1.16197 D3 -2.86928 -0.00139 0.00000 -0.23824 -0.23824 -3.10752 D4 1.38783 -0.00035 0.00000 -0.22854 -0.22854 1.15928 D5 -2.72951 -0.00027 0.00000 -0.23348 -0.23344 -2.96295 D6 -0.71012 -0.00117 0.00000 -0.23916 -0.23915 -0.94926 D7 -2.87545 -0.00127 0.00000 -0.23454 -0.23457 -3.11002 D8 -0.70960 -0.00119 0.00000 -0.23948 -0.23947 -0.94907 D9 1.30979 -0.00209 0.00000 -0.24516 -0.24517 1.06462 D10 -2.98768 -0.00042 0.00000 0.12265 0.12266 -2.86503 D11 -0.86643 -0.00013 0.00000 0.12873 0.12873 -0.73770 D12 1.17042 -0.00042 0.00000 0.12375 0.12375 1.29417 D13 1.13051 -0.00038 0.00000 0.13081 0.13085 1.26136 D14 -3.03142 -0.00009 0.00000 0.13689 0.13692 -2.89450 D15 -0.99457 -0.00038 0.00000 0.13191 0.13194 -0.86263 D16 -0.88140 0.00009 0.00000 0.12192 0.12189 -0.75951 D17 1.23986 0.00038 0.00000 0.12800 0.12796 1.36781 D18 -3.00648 0.00009 0.00000 0.12302 0.12298 -2.88350 D19 3.04881 0.00009 0.00000 -0.06338 -0.06338 2.98543 D20 -1.11765 0.00032 0.00000 -0.06030 -0.06031 -1.17796 D21 0.91949 0.00003 0.00000 -0.06528 -0.06529 0.85420 D22 0.87737 0.00035 0.00000 -0.04988 -0.04984 0.82753 D23 2.99410 0.00058 0.00000 -0.04679 -0.04677 2.94733 D24 -1.25195 0.00029 0.00000 -0.05178 -0.05175 -1.30370 D25 -1.13464 0.00087 0.00000 -0.05802 -0.05804 -1.19268 D26 0.98209 0.00110 0.00000 -0.05494 -0.05497 0.92712 D27 3.01923 0.00080 0.00000 -0.05992 -0.05995 2.95928 D28 3.05484 0.00019 0.00000 -0.04312 -0.04312 3.01172 D29 -1.13277 0.00024 0.00000 -0.04241 -0.04241 -1.17518 D30 0.95737 0.00017 0.00000 -0.04357 -0.04357 0.91380 D31 0.93915 -0.00011 0.00000 -0.04248 -0.04248 0.89667 D32 3.03473 -0.00006 0.00000 -0.04176 -0.04177 2.99296 D33 -1.15831 -0.00013 0.00000 -0.04293 -0.04293 -1.20124 D34 -1.08981 0.00038 0.00000 -0.03942 -0.03942 -1.12922 D35 1.00577 0.00042 0.00000 -0.03871 -0.03871 0.96706 D36 3.09591 0.00036 0.00000 -0.03987 -0.03987 3.05605 D37 -3.12243 -0.00006 0.00000 0.01136 0.01137 -3.11106 D38 -1.02704 -0.00002 0.00000 0.01171 0.01172 -1.01532 D39 1.06291 -0.00009 0.00000 0.01039 0.01040 1.07331 D40 1.03835 -0.00025 0.00000 0.00986 0.00985 1.04820 D41 3.13374 -0.00021 0.00000 0.01021 0.01020 -3.13924 D42 -1.05949 -0.00028 0.00000 0.00889 0.00888 -1.05061 D43 -0.99182 0.00028 0.00000 0.01358 0.01358 -0.97824 D44 1.10357 0.00032 0.00000 0.01394 0.01393 1.11750 D45 -3.08966 0.00025 0.00000 0.01261 0.01261 -3.07705 Item Value Threshold Converged? Maximum Force 0.002092 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.497110 0.001800 NO RMS Displacement 0.138995 0.001200 NO Predicted change in Energy=-1.488280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246936 -0.309802 0.008683 2 6 0 0.180439 0.019010 1.506263 3 6 0 1.390618 -0.429666 2.336158 4 6 0 1.360437 0.117247 3.765208 5 1 0 2.155527 -0.315336 4.377597 6 1 0 1.489223 1.203133 3.772234 7 1 0 0.407561 -0.104426 4.254621 8 1 0 1.412752 -1.525587 2.367024 9 1 0 2.318120 -0.114653 1.852282 10 1 0 0.031799 1.098050 1.630937 11 1 0 -0.711637 -0.470068 1.915064 12 6 0 1.465104 0.254281 -0.733985 13 6 0 1.291400 0.234606 -2.253892 14 1 0 2.181074 0.611472 -2.764581 15 1 0 1.107054 -0.780930 -2.616374 16 1 0 0.443513 0.852863 -2.561497 17 1 0 1.645696 1.283050 -0.399542 18 1 0 2.358333 -0.318920 -0.471177 19 1 0 0.211219 -1.397431 -0.124144 20 1 0 -0.658206 0.093105 -0.460880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534694 0.000000 3 C 2.596057 1.534460 0.000000 4 C 3.941286 2.550466 1.530428 0.000000 5 H 4.767615 3.501045 2.183032 1.092848 0.000000 6 H 4.242236 2.872227 2.176710 1.093519 1.765269 7 H 4.253936 2.760488 2.180065 1.093908 1.764934 8 H 2.898109 2.155293 1.096580 2.157907 2.461468 9 H 2.779702 2.169626 1.092534 2.151795 2.538489 10 H 2.158712 1.096341 2.162785 2.698586 3.748603 11 H 2.139821 1.096410 2.144394 2.839271 3.782676 12 C 1.534171 2.593150 3.146285 4.502497 5.189356 13 C 2.550790 3.926765 4.638929 6.020640 6.710126 14 H 3.504372 4.753278 5.265579 6.599685 7.202105 15 H 2.802265 4.300542 4.973065 6.449459 7.087433 16 H 2.827766 4.160672 5.150622 6.434989 7.242010 17 H 2.158786 2.716040 3.237671 4.334238 5.063183 18 H 2.165259 2.961028 2.971509 4.374128 4.853014 19 H 1.096292 2.159973 2.894933 4.329205 5.021647 20 H 1.096406 2.139735 3.506335 4.683516 5.612020 6 7 8 9 10 6 H 0.000000 7 H 1.764199 0.000000 8 H 3.070240 2.567709 0.000000 9 H 2.471810 3.069458 1.753678 0.000000 10 H 2.592350 2.910475 3.054886 2.597481 0.000000 11 H 3.330535 2.619127 2.414833 3.051178 1.758527 12 C 4.605096 5.112070 3.575882 2.748186 2.891223 13 C 6.106666 6.576995 4.946299 4.246975 4.174210 14 H 6.599899 7.275098 5.611658 4.675624 4.916982 15 H 6.700513 6.939563 5.047992 4.677552 4.767221 16 H 6.429024 6.883107 5.557587 4.892002 4.219731 17 H 4.175475 5.011917 3.949253 2.734308 2.600334 18 H 4.591136 5.117097 3.225764 2.332767 3.440850 19 H 4.855717 4.569902 2.768759 3.160825 3.056130 20 H 4.874717 4.838474 3.860838 3.775235 2.421099 11 12 13 14 15 11 H 0.000000 12 C 3.504332 0.000000 13 C 4.678559 1.529927 0.000000 14 H 5.606832 2.182548 1.092863 0.000000 15 H 4.892668 2.177901 1.093933 1.764728 0.000000 16 H 4.808754 2.177556 1.093515 1.765964 1.764250 17 H 3.740032 1.096737 2.159485 2.516158 3.076442 18 H 3.891234 1.093382 2.150072 2.481280 2.526069 19 H 2.422816 2.161548 2.892432 3.858487 2.719155 20 H 2.442360 2.146861 2.652524 3.692865 2.919972 16 17 18 19 20 16 H 0.000000 17 H 2.510848 0.000000 18 H 3.067417 1.754791 0.000000 19 H 3.325428 3.052630 2.427698 0.000000 20 H 2.490705 2.593781 3.044566 1.758121 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751494 -0.796969 0.192783 2 6 0 -0.729784 -0.798379 -0.208589 3 6 0 -1.583956 0.315405 0.411447 4 6 0 -2.987288 0.388366 -0.194807 5 1 0 -3.621652 1.095799 0.345043 6 1 0 -2.946866 0.708709 -1.239570 7 1 0 -3.481874 -0.586993 -0.168438 8 1 0 -1.663333 0.141911 1.491302 9 1 0 -1.090666 1.282459 0.288559 10 1 0 -0.805990 -0.751812 -1.301287 11 1 0 -1.155921 -1.761877 0.095042 12 6 0 1.513067 0.499564 -0.111665 13 6 0 3.031359 0.319656 -0.056001 14 1 0 3.554334 1.260418 -0.245247 15 1 0 3.349394 -0.044096 0.925440 16 1 0 3.369678 -0.405526 -0.801271 17 1 0 1.223645 0.861880 -1.105543 18 1 0 1.221296 1.277232 0.599382 19 1 0 0.836267 -1.026499 1.261420 20 1 0 1.242339 -1.617466 -0.343838 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7078250 1.3184824 1.2422352 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.2447283393 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.03D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999362 -0.035586 0.003017 -0.000547 Ang= -4.09 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.156405788 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094745 0.001247513 0.000391190 2 6 0.001043056 -0.002525938 0.000036468 3 6 -0.001835957 -0.000478514 0.000468637 4 6 -0.000065339 -0.000509761 0.000229519 5 1 0.000153489 0.000315856 -0.000132400 6 1 -0.000418172 0.000023493 0.000093798 7 1 0.000124790 -0.000293781 0.000123772 8 1 0.000714987 0.000321714 -0.000769129 9 1 0.000649363 0.000155850 -0.000007236 10 1 0.000660871 0.000295654 -0.000027428 11 1 -0.000652982 0.002649165 0.001082994 12 6 -0.000987077 0.000102449 -0.000179630 13 6 0.000392525 -0.000301859 -0.000070011 14 1 -0.000064818 -0.000002236 0.000046838 15 1 -0.000005871 0.000039808 -0.000051230 16 1 -0.000036754 -0.000053237 -0.000066078 17 1 0.000208499 -0.000132096 -0.000554471 18 1 0.000637104 0.000689938 0.000703472 19 1 -0.000278466 0.000051042 -0.001162187 20 1 -0.000333995 -0.001595059 -0.000156890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649165 RMS 0.000726907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159560 RMS 0.000406362 Search for a saddle point. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04698 0.00195 0.00238 0.00253 0.00274 Eigenvalues --- 0.03821 0.03834 0.03836 0.03842 0.04675 Eigenvalues --- 0.04893 0.04895 0.05417 0.05716 0.05716 Eigenvalues --- 0.05717 0.05718 0.07619 0.07643 0.07649 Eigenvalues --- 0.07743 0.11660 0.11662 0.11688 0.11691 Eigenvalues --- 0.15606 0.15984 0.15991 0.15992 0.15995 Eigenvalues --- 0.16006 0.21847 0.21931 0.21942 0.27434 Eigenvalues --- 0.28489 0.28519 0.28521 0.28550 0.34614 Eigenvalues --- 0.34785 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34818 0.34827 0.49822 Eigenvectors required to have negative eigenvalues: D26 D25 D20 D27 D19 1 -0.26260 -0.24699 -0.24341 -0.23209 -0.22780 D23 D21 D22 D15 D9 1 -0.21827 -0.21290 -0.20266 0.19946 0.19382 RFO step: Lambda0=1.784595224D-04 Lambda=-1.41248330D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03387715 RMS(Int)= 0.00054904 Iteration 2 RMS(Cart)= 0.00076540 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90015 0.00105 0.00000 0.00318 0.00318 2.90333 R2 2.89916 0.00032 0.00000 0.00164 0.00164 2.90080 R3 2.07169 0.00010 0.00000 0.00059 0.00059 2.07228 R4 2.07191 -0.00024 0.00000 -0.00052 -0.00052 2.07139 R5 2.89971 -0.00039 0.00000 -0.00130 -0.00130 2.89841 R6 2.07178 0.00020 0.00000 0.00093 0.00093 2.07271 R7 2.07191 -0.00025 0.00000 -0.00052 -0.00052 2.07139 R8 2.89209 0.00013 0.00000 0.00024 0.00024 2.89233 R9 2.07224 -0.00033 0.00000 -0.00130 -0.00130 2.07093 R10 2.06459 0.00060 0.00000 0.00155 0.00155 2.06614 R11 2.06518 -0.00009 0.00000 -0.00027 -0.00027 2.06491 R12 2.06645 -0.00003 0.00000 -0.00012 -0.00012 2.06633 R13 2.06719 0.00001 0.00000 0.00005 0.00005 2.06723 R14 2.89114 0.00011 0.00000 0.00010 0.00010 2.89125 R15 2.07253 -0.00026 0.00000 -0.00105 -0.00105 2.07148 R16 2.06619 0.00033 0.00000 0.00071 0.00071 2.06691 R17 2.06521 -0.00008 0.00000 -0.00023 -0.00023 2.06498 R18 2.06723 -0.00002 0.00000 -0.00004 -0.00004 2.06720 R19 2.06644 0.00002 0.00000 0.00003 0.00003 2.06647 A1 2.01308 -0.00071 0.00000 -0.00227 -0.00228 2.01081 A2 1.90644 0.00037 0.00000 0.00003 0.00002 1.90646 A3 1.87907 0.00079 0.00000 0.00895 0.00895 1.88801 A4 1.90921 0.00010 0.00000 -0.00354 -0.00354 1.90567 A5 1.88922 0.00018 0.00000 0.00208 0.00207 1.89130 A6 1.86063 -0.00075 0.00000 -0.00537 -0.00537 1.85525 A7 2.01633 -0.00075 0.00000 -0.00254 -0.00255 2.01378 A8 1.90468 0.00036 0.00000 -0.00079 -0.00081 1.90387 A9 1.87918 0.00088 0.00000 0.01053 0.01052 1.88970 A10 1.91050 0.00006 0.00000 -0.00478 -0.00480 1.90571 A11 1.88557 0.00016 0.00000 0.00187 0.00186 1.88743 A12 1.86118 -0.00071 0.00000 -0.00420 -0.00420 1.85699 A13 1.96597 0.00014 0.00000 0.00153 0.00153 1.96750 A14 1.90008 0.00026 0.00000 0.00183 0.00183 1.90191 A15 1.92378 -0.00024 0.00000 -0.00316 -0.00316 1.92061 A16 1.90843 -0.00014 0.00000 -0.00004 -0.00005 1.90839 A17 1.90420 0.00021 0.00000 0.00181 0.00182 1.90601 A18 1.85823 -0.00026 0.00000 -0.00217 -0.00217 1.85606 A19 1.94705 0.00000 0.00000 -0.00053 -0.00053 1.94652 A20 1.93750 0.00017 0.00000 0.00056 0.00056 1.93806 A21 1.94177 -0.00003 0.00000 -0.00092 -0.00092 1.94085 A22 1.87946 -0.00006 0.00000 0.00049 0.00049 1.87995 A23 1.87845 -0.00000 0.00000 0.00033 0.00033 1.87878 A24 1.87648 -0.00009 0.00000 0.00013 0.00013 1.87661 A25 1.96712 0.00010 0.00000 0.00149 0.00149 1.96861 A26 1.90500 0.00021 0.00000 0.00175 0.00175 1.90676 A27 1.91725 0.00008 0.00000 0.00067 0.00067 1.91792 A28 1.91103 -0.00012 0.00000 -0.00087 -0.00088 1.91015 A29 1.90160 0.00001 0.00000 -0.00056 -0.00056 1.90103 A30 1.85870 -0.00029 0.00000 -0.00273 -0.00273 1.85596 A31 1.94698 -0.00004 0.00000 -0.00090 -0.00090 1.94607 A32 1.93934 0.00007 0.00000 -0.00009 -0.00009 1.93926 A33 1.93930 0.00009 0.00000 -0.00015 -0.00015 1.93915 A34 1.87808 -0.00002 0.00000 0.00039 0.00039 1.87847 A35 1.88052 -0.00002 0.00000 0.00062 0.00062 1.88115 A36 1.87653 -0.00009 0.00000 0.00019 0.00019 1.87672 D1 -0.99898 -0.00016 0.00000 -0.02352 -0.02352 -1.02250 D2 1.16197 -0.00034 0.00000 -0.03240 -0.03240 1.12957 D3 -3.10752 -0.00052 0.00000 -0.03212 -0.03212 -3.13964 D4 1.15928 -0.00024 0.00000 -0.02986 -0.02986 1.12942 D5 -2.96295 -0.00043 0.00000 -0.03874 -0.03874 -3.00169 D6 -0.94926 -0.00061 0.00000 -0.03845 -0.03846 -0.98772 D7 -3.11002 -0.00051 0.00000 -0.03137 -0.03137 -3.14139 D8 -0.94907 -0.00070 0.00000 -0.04025 -0.04025 -0.98931 D9 1.06462 -0.00088 0.00000 -0.03996 -0.03997 1.02465 D10 -2.86503 -0.00060 0.00000 0.01225 0.01226 -2.85277 D11 -0.73770 -0.00054 0.00000 0.01338 0.01338 -0.72432 D12 1.29417 -0.00073 0.00000 0.01147 0.01148 1.30565 D13 1.26136 -0.00066 0.00000 0.01672 0.01671 1.27807 D14 -2.89450 -0.00060 0.00000 0.01784 0.01784 -2.87666 D15 -0.86263 -0.00079 0.00000 0.01594 0.01594 -0.84669 D16 -0.75951 0.00009 0.00000 0.02385 0.02385 -0.73566 D17 1.36781 0.00015 0.00000 0.02497 0.02498 1.39279 D18 -2.88350 -0.00004 0.00000 0.02307 0.02307 -2.86043 D19 2.98543 0.00030 0.00000 -0.04858 -0.04858 2.93685 D20 -1.17796 0.00040 0.00000 -0.04635 -0.04635 -1.22431 D21 0.85420 0.00011 0.00000 -0.04969 -0.04968 0.80451 D22 0.82753 0.00033 0.00000 -0.04178 -0.04178 0.78575 D23 2.94733 0.00043 0.00000 -0.03955 -0.03955 2.90778 D24 -1.30370 0.00014 0.00000 -0.04289 -0.04289 -1.34659 D25 -1.19268 0.00106 0.00000 -0.03528 -0.03528 -1.22796 D26 0.92712 0.00116 0.00000 -0.03305 -0.03305 0.89407 D27 2.95928 0.00086 0.00000 -0.03639 -0.03639 2.92289 D28 3.01172 0.00035 0.00000 0.00036 0.00036 3.01208 D29 -1.17518 0.00039 0.00000 0.00100 0.00100 -1.17418 D30 0.91380 0.00037 0.00000 0.00092 0.00092 0.91473 D31 0.89667 0.00002 0.00000 -0.00295 -0.00295 0.89372 D32 2.99296 0.00006 0.00000 -0.00231 -0.00231 2.99065 D33 -1.20124 0.00004 0.00000 -0.00239 -0.00239 -1.20363 D34 -1.12922 0.00029 0.00000 -0.00135 -0.00135 -1.13057 D35 0.96706 0.00032 0.00000 -0.00071 -0.00071 0.96635 D36 3.05605 0.00031 0.00000 -0.00078 -0.00078 3.05526 D37 -3.11106 0.00001 0.00000 0.00346 0.00346 -3.10761 D38 -1.01532 0.00001 0.00000 0.00328 0.00328 -1.01204 D39 1.07331 0.00000 0.00000 0.00337 0.00337 1.07668 D40 1.04820 -0.00023 0.00000 0.00084 0.00084 1.04904 D41 -3.13924 -0.00023 0.00000 0.00067 0.00067 -3.13857 D42 -1.05061 -0.00024 0.00000 0.00076 0.00076 -1.04985 D43 -0.97824 0.00018 0.00000 0.00491 0.00491 -0.97333 D44 1.11750 0.00018 0.00000 0.00474 0.00474 1.12224 D45 -3.07705 0.00017 0.00000 0.00483 0.00483 -3.07222 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.141530 0.001800 NO RMS Displacement 0.033866 0.001200 NO Predicted change in Energy= 1.709291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249902 -0.327413 0.006903 2 6 0 0.171069 -0.000391 1.506003 3 6 0 1.372275 -0.457987 2.342768 4 6 0 1.372722 0.138516 3.752302 5 1 0 2.159219 -0.298458 4.372366 6 1 0 1.535544 1.219331 3.721184 7 1 0 0.417616 -0.036291 4.256191 8 1 0 1.362687 -1.551681 2.411471 9 1 0 2.304411 -0.189547 1.838304 10 1 0 0.035923 1.080937 1.630539 11 1 0 -0.729378 -0.473809 1.914140 12 6 0 1.462811 0.260466 -0.727663 13 6 0 1.293703 0.257032 -2.248267 14 1 0 2.181813 0.647789 -2.750909 15 1 0 1.119607 -0.755822 -2.623054 16 1 0 0.441173 0.871307 -2.551033 17 1 0 1.632297 1.286715 -0.381683 18 1 0 2.363498 -0.303916 -0.469696 19 1 0 0.240640 -1.415851 -0.126349 20 1 0 -0.660571 0.049073 -0.473518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536378 0.000000 3 C 2.594809 1.533775 0.000000 4 C 3.937745 2.551299 1.530557 0.000000 5 H 4.764829 3.501089 2.182659 1.092704 0.000000 6 H 4.223882 2.873420 2.177173 1.093453 1.765415 7 H 4.262550 2.761451 2.179539 1.093932 1.765052 8 H 2.918745 2.155534 1.095891 2.157474 2.459703 9 H 2.755729 2.167338 1.093353 2.153848 2.540554 10 H 2.159961 1.096833 2.159026 2.679005 3.732121 11 H 2.148947 1.096133 2.144975 2.858778 3.797054 12 C 1.535036 2.593435 3.154666 4.482530 5.177613 13 C 2.552819 3.926972 4.647045 6.002260 6.700035 14 H 3.505542 4.752318 5.274811 6.573108 7.185884 15 H 2.802961 4.303429 4.981157 6.442753 7.087021 16 H 2.831351 4.158407 5.155895 6.413798 7.228657 17 H 2.160423 2.712044 3.245648 4.298322 5.038988 18 H 2.166791 2.966859 2.986002 4.359203 4.846372 19 H 1.096603 2.161699 2.880042 4.329158 5.016767 20 H 1.096133 2.147691 3.510134 4.690399 5.617347 6 7 8 9 10 6 H 0.000000 7 H 1.764251 0.000000 8 H 3.069810 2.567597 0.000000 9 H 2.474133 3.070775 1.752362 0.000000 10 H 2.576590 2.878878 3.049727 2.608320 0.000000 11 H 3.355891 2.644281 2.405386 3.048022 1.755947 12 C 4.551588 5.100911 3.626026 2.737698 2.875812 13 C 6.051351 6.569744 4.998936 4.233323 4.160043 14 H 6.529342 7.258085 5.670873 4.666587 4.897912 15 H 6.657596 6.952303 5.102834 4.650606 4.758267 16 H 6.376478 6.867502 5.598795 4.885012 4.206390 17 H 4.104561 4.973497 3.991352 2.749441 2.576779 18 H 4.535335 5.117820 3.295400 2.311586 3.427303 19 H 4.839884 4.597952 2.778124 3.102070 3.059822 20 H 4.877290 4.851796 3.870290 3.767304 2.444771 11 12 13 14 15 11 H 0.000000 12 C 3.510552 0.000000 13 C 4.685362 1.529982 0.000000 14 H 5.612103 2.181859 1.092740 0.000000 15 H 4.907586 2.177874 1.093914 1.764866 0.000000 16 H 4.808044 2.177509 1.093529 1.766278 1.764371 17 H 3.734670 1.096182 2.158478 2.514642 3.075476 18 H 3.908634 1.093760 2.149986 2.478444 2.527535 19 H 2.447851 2.159935 2.900002 3.862004 2.727958 20 H 2.445209 2.148960 2.648050 3.691087 2.904719 16 17 18 19 20 16 H 0.000000 17 H 2.509466 0.000000 18 H 3.067319 1.752857 0.000000 19 H 3.339220 3.050536 2.420912 0.000000 20 H 2.491180 2.607190 3.044603 1.754625 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752078 -0.802304 0.185855 2 6 0 -0.729759 -0.802689 -0.219877 3 6 0 -1.592254 0.280616 0.439682 4 6 0 -2.972392 0.413695 -0.208479 5 1 0 -3.615636 1.094626 0.354170 6 1 0 -2.891567 0.799080 -1.228570 7 1 0 -3.479683 -0.554064 -0.261254 8 1 0 -1.711899 0.042574 1.502696 9 1 0 -1.079916 1.245521 0.396220 10 1 0 -0.803081 -0.707701 -1.310127 11 1 0 -1.155585 -1.780064 0.034912 12 6 0 1.507942 0.502780 -0.100083 13 6 0 3.027457 0.328374 -0.061332 14 1 0 3.543879 1.275857 -0.233567 15 1 0 3.355313 -0.056025 0.908923 16 1 0 3.362320 -0.378254 -0.825760 17 1 0 1.209507 0.885320 -1.083046 18 1 0 1.219945 1.266701 0.627787 19 1 0 0.834410 -1.040034 1.253209 20 1 0 1.253554 -1.616362 -0.350185 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5602037 1.3222039 1.2459897 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.2408794948 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.09D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999900 -0.014114 0.000639 0.000030 Ang= -1.62 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.156309207 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230329 0.000063708 0.000905390 2 6 0.000809929 -0.001128323 -0.000640283 3 6 -0.000716205 -0.000257663 0.000197851 4 6 -0.000173688 -0.000695759 0.000058554 5 1 0.000185976 0.000287497 -0.000043552 6 1 -0.000404112 0.000043786 0.000046066 7 1 0.000127780 -0.000271619 0.000191411 8 1 0.000615774 -0.000093775 -0.000776794 9 1 0.000373523 0.000168128 0.000591942 10 1 0.000514261 0.000164628 -0.000488807 11 1 -0.000676998 0.002041086 0.000409182 12 6 -0.000701573 -0.000029778 -0.000058586 13 6 0.000245930 -0.000443300 0.000107451 14 1 -0.000052822 0.000024195 -0.000035496 15 1 0.000006642 0.000039250 -0.000098812 16 1 -0.000007102 -0.000063099 -0.000087749 17 1 0.000004353 0.000238671 -0.000414047 18 1 0.000322245 0.000647132 0.000616133 19 1 -0.000361747 0.000047561 -0.000885635 20 1 -0.000342495 -0.000782326 0.000405779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041086 RMS 0.000505504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803914 RMS 0.000311442 Search for a saddle point. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03667 0.00188 0.00238 0.00253 0.00274 Eigenvalues --- 0.03825 0.03833 0.03836 0.03839 0.04637 Eigenvalues --- 0.04893 0.04895 0.05378 0.05716 0.05717 Eigenvalues --- 0.05717 0.05718 0.07622 0.07642 0.07677 Eigenvalues --- 0.07738 0.11662 0.11664 0.11687 0.11688 Eigenvalues --- 0.15608 0.15985 0.15992 0.15992 0.15995 Eigenvalues --- 0.16006 0.21849 0.21935 0.21942 0.27432 Eigenvalues --- 0.28501 0.28519 0.28537 0.28550 0.34614 Eigenvalues --- 0.34786 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34818 0.34828 0.49834 Eigenvectors required to have negative eigenvalues: D9 D3 D7 D8 D6 1 0.28033 0.25533 0.25483 0.24375 0.24064 D1 D2 D4 D5 D26 1 0.22983 0.21876 0.21514 0.20407 -0.19924 RFO step: Lambda0=2.028405818D-04 Lambda=-3.46758636D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07303126 RMS(Int)= 0.00263918 Iteration 2 RMS(Cart)= 0.00359622 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90333 -0.00042 0.00000 0.00430 0.00430 2.90764 R2 2.90080 -0.00000 0.00000 -0.00109 -0.00109 2.89971 R3 2.07228 0.00006 0.00000 -0.00076 -0.00076 2.07152 R4 2.07139 -0.00016 0.00000 0.00022 0.00022 2.07161 R5 2.89841 0.00040 0.00000 -0.00145 -0.00145 2.89697 R6 2.07271 0.00004 0.00000 -0.00083 -0.00083 2.07188 R7 2.07139 -0.00017 0.00000 0.00024 0.00024 2.07163 R8 2.89233 -0.00002 0.00000 -0.00012 -0.00012 2.89222 R9 2.07093 0.00004 0.00000 0.00042 0.00042 2.07135 R10 2.06614 0.00009 0.00000 -0.00029 -0.00029 2.06585 R11 2.06491 -0.00001 0.00000 0.00009 0.00009 2.06500 R12 2.06633 -0.00002 0.00000 0.00022 0.00022 2.06655 R13 2.06723 0.00002 0.00000 -0.00007 -0.00007 2.06716 R14 2.89125 0.00009 0.00000 -0.00033 -0.00033 2.89092 R15 2.07148 0.00009 0.00000 0.00008 0.00008 2.07157 R16 2.06691 0.00008 0.00000 -0.00010 -0.00010 2.06680 R17 2.06498 -0.00002 0.00000 0.00010 0.00010 2.06508 R18 2.06720 -0.00000 0.00000 0.00003 0.00003 2.06723 R19 2.06647 -0.00001 0.00000 0.00012 0.00012 2.06659 A1 2.01081 -0.00036 0.00000 0.00449 0.00449 2.01529 A2 1.90646 0.00020 0.00000 0.00030 0.00030 1.90676 A3 1.88801 0.00019 0.00000 -0.00249 -0.00249 1.88553 A4 1.90567 0.00020 0.00000 -0.00114 -0.00115 1.90452 A5 1.89130 0.00020 0.00000 -0.00317 -0.00317 1.88813 A6 1.85525 -0.00045 0.00000 0.00183 0.00183 1.85708 A7 2.01378 -0.00030 0.00000 0.00377 0.00377 2.01755 A8 1.90387 0.00012 0.00000 0.00228 0.00227 1.90615 A9 1.88970 0.00008 0.00000 -0.00235 -0.00234 1.88736 A10 1.90571 0.00022 0.00000 -0.00111 -0.00112 1.90458 A11 1.88743 0.00030 0.00000 -0.00424 -0.00424 1.88319 A12 1.85699 -0.00045 0.00000 0.00144 0.00144 1.85842 A13 1.96750 0.00002 0.00000 -0.00188 -0.00188 1.96561 A14 1.90191 0.00019 0.00000 -0.00013 -0.00013 1.90179 A15 1.92061 0.00009 0.00000 -0.00001 -0.00001 1.92060 A16 1.90839 -0.00010 0.00000 0.00073 0.00073 1.90912 A17 1.90601 0.00001 0.00000 -0.00029 -0.00029 1.90572 A18 1.85606 -0.00021 0.00000 0.00180 0.00180 1.85786 A19 1.94652 0.00009 0.00000 -0.00020 -0.00020 1.94632 A20 1.93806 0.00007 0.00000 0.00023 0.00023 1.93829 A21 1.94085 0.00005 0.00000 0.00066 0.00066 1.94152 A22 1.87995 -0.00006 0.00000 -0.00061 -0.00061 1.87933 A23 1.87878 -0.00008 0.00000 0.00004 0.00004 1.87883 A24 1.87661 -0.00008 0.00000 -0.00017 -0.00017 1.87644 A25 1.96861 -0.00009 0.00000 -0.00134 -0.00134 1.96727 A26 1.90676 0.00013 0.00000 -0.00012 -0.00012 1.90663 A27 1.91792 0.00010 0.00000 -0.00035 -0.00035 1.91757 A28 1.91015 0.00001 0.00000 -0.00043 -0.00043 1.90972 A29 1.90103 0.00004 0.00000 0.00105 0.00105 1.90208 A30 1.85596 -0.00020 0.00000 0.00136 0.00136 1.85732 A31 1.94607 0.00003 0.00000 0.00044 0.00044 1.94652 A32 1.93926 0.00012 0.00000 -0.00013 -0.00013 1.93913 A33 1.93915 0.00010 0.00000 0.00035 0.00035 1.93951 A34 1.87847 -0.00007 0.00000 -0.00007 -0.00007 1.87841 A35 1.88115 -0.00007 0.00000 -0.00045 -0.00045 1.88069 A36 1.87672 -0.00012 0.00000 -0.00019 -0.00019 1.87654 D1 -1.02250 -0.00039 0.00000 0.09590 0.09589 -0.92660 D2 1.12957 -0.00022 0.00000 0.09898 0.09898 1.22855 D3 -3.13964 -0.00064 0.00000 0.10062 0.10062 -3.03903 D4 1.12942 -0.00023 0.00000 0.09788 0.09788 1.22731 D5 -3.00169 -0.00006 0.00000 0.10096 0.10097 -2.90072 D6 -0.98772 -0.00049 0.00000 0.10260 0.10260 -0.88512 D7 -3.14139 -0.00055 0.00000 0.09886 0.09886 -3.04253 D8 -0.98931 -0.00038 0.00000 0.10194 0.10194 -0.88737 D9 1.02465 -0.00080 0.00000 0.10358 0.10358 1.12823 D10 -2.85277 -0.00043 0.00000 -0.02778 -0.02778 -2.88055 D11 -0.72432 -0.00038 0.00000 -0.02932 -0.02932 -0.75364 D12 1.30565 -0.00049 0.00000 -0.02795 -0.02795 1.27770 D13 1.27807 -0.00059 0.00000 -0.03052 -0.03052 1.24755 D14 -2.87666 -0.00054 0.00000 -0.03207 -0.03207 -2.90873 D15 -0.84669 -0.00065 0.00000 -0.03070 -0.03070 -0.87739 D16 -0.73566 -0.00027 0.00000 -0.03037 -0.03037 -0.76603 D17 1.39279 -0.00022 0.00000 -0.03191 -0.03191 1.36088 D18 -2.86043 -0.00033 0.00000 -0.03054 -0.03054 -2.89097 D19 2.93685 0.00063 0.00000 0.07951 0.07951 3.01636 D20 -1.22431 0.00065 0.00000 0.07911 0.07911 -1.14520 D21 0.80451 0.00055 0.00000 0.08120 0.08120 0.88571 D22 0.78575 0.00051 0.00000 0.07464 0.07464 0.86039 D23 2.90778 0.00053 0.00000 0.07423 0.07424 2.98201 D24 -1.34659 0.00043 0.00000 0.07632 0.07632 -1.27027 D25 -1.22796 0.00077 0.00000 0.07581 0.07581 -1.15215 D26 0.89407 0.00078 0.00000 0.07541 0.07541 0.96948 D27 2.92289 0.00068 0.00000 0.07750 0.07749 3.00038 D28 3.01208 0.00024 0.00000 -0.00353 -0.00353 3.00855 D29 -1.17418 0.00027 0.00000 -0.00428 -0.00428 -1.17846 D30 0.91473 0.00024 0.00000 -0.00390 -0.00390 0.91083 D31 0.89372 0.00006 0.00000 -0.00263 -0.00263 0.89109 D32 2.99065 0.00009 0.00000 -0.00338 -0.00338 2.98727 D33 -1.20363 0.00006 0.00000 -0.00300 -0.00300 -1.20663 D34 -1.13057 0.00037 0.00000 -0.00503 -0.00503 -1.13560 D35 0.96635 0.00040 0.00000 -0.00578 -0.00578 0.96057 D36 3.05526 0.00037 0.00000 -0.00540 -0.00540 3.04986 D37 -3.10761 -0.00002 0.00000 -0.00735 -0.00735 -3.11496 D38 -1.01204 -0.00001 0.00000 -0.00722 -0.00722 -1.01926 D39 1.07668 -0.00001 0.00000 -0.00731 -0.00731 1.06937 D40 1.04904 -0.00014 0.00000 -0.00598 -0.00598 1.04307 D41 -3.13857 -0.00013 0.00000 -0.00585 -0.00585 3.13876 D42 -1.04985 -0.00013 0.00000 -0.00594 -0.00594 -1.05579 D43 -0.97333 0.00008 0.00000 -0.00794 -0.00794 -0.98127 D44 1.12224 0.00009 0.00000 -0.00782 -0.00782 1.11442 D45 -3.07222 0.00008 0.00000 -0.00791 -0.00791 -3.08013 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.330111 0.001800 NO RMS Displacement 0.073529 0.001200 NO Predicted change in Energy=-9.693421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227893 -0.290644 0.007090 2 6 0 0.172296 0.023599 1.512287 3 6 0 1.405884 -0.392495 2.321760 4 6 0 1.356153 0.105151 3.768234 5 1 0 2.172605 -0.310954 4.363520 6 1 0 1.435409 1.194978 3.811732 7 1 0 0.416218 -0.176090 4.251999 8 1 0 1.483786 -1.485819 2.315650 9 1 0 2.313131 -0.014860 1.842823 10 1 0 -0.002746 1.097062 1.650557 11 1 0 -0.698099 -0.490579 1.936339 12 6 0 1.467055 0.233104 -0.730972 13 6 0 1.299994 0.216384 -2.251538 14 1 0 2.202428 0.567574 -2.757977 15 1 0 1.089015 -0.794130 -2.613518 16 1 0 0.471170 0.857724 -2.564068 17 1 0 1.679884 1.255925 -0.398925 18 1 0 2.340985 -0.367192 -0.462488 19 1 0 0.154546 -1.374625 -0.138745 20 1 0 -0.660646 0.145887 -0.463761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538655 0.000000 3 C 2.599179 1.533009 0.000000 4 C 3.946622 2.549012 1.530494 0.000000 5 H 4.770828 3.498955 2.182498 1.092750 0.000000 6 H 4.259163 2.873157 2.177375 1.093571 1.765151 7 H 4.250628 2.757788 2.179930 1.093894 1.765084 8 H 2.887067 2.154933 1.096113 2.158118 2.459381 9 H 2.791808 2.166542 1.093200 2.153466 2.541915 10 H 2.163309 1.096394 2.157204 2.704635 3.751643 11 H 2.149287 1.096260 2.141241 2.816147 3.763564 12 C 1.534461 2.598558 3.116775 4.502392 5.171813 13 C 2.551055 3.933860 4.614867 6.021062 6.693170 14 H 3.504415 4.759464 5.230673 6.597079 7.175543 15 H 2.804036 4.304802 4.961722 6.450335 7.077195 16 H 2.826445 4.171542 5.129137 6.437982 7.228566 17 H 2.159862 2.728403 3.192881 4.335239 5.037734 18 H 2.165992 2.958998 2.937191 4.369441 4.829272 19 H 1.096204 2.163621 2.929933 4.347192 5.047212 20 H 1.096249 2.147910 3.509918 4.688169 5.615929 6 7 8 9 10 6 H 0.000000 7 H 1.764203 0.000000 8 H 3.070387 2.569930 0.000000 9 H 2.471985 3.070570 1.753595 0.000000 10 H 2.597798 2.926422 3.053424 2.576164 0.000000 11 H 3.303038 2.588994 2.427962 3.050009 1.756641 12 C 4.643530 5.108982 3.498125 2.720616 2.928894 13 C 6.143227 6.575036 4.877549 4.224182 4.207027 14 H 6.644022 7.272094 5.520376 4.638841 4.957653 15 H 6.735012 6.926034 4.993092 4.686651 4.790708 16 H 6.457115 6.894241 5.507198 4.855400 4.247934 17 H 4.218189 5.027784 3.863228 2.653551 2.656475 18 H 4.639979 5.095845 3.115151 2.332247 3.478803 19 H 4.883620 4.558902 2.793438 3.230334 3.055418 20 H 4.875847 4.847855 3.871198 3.766898 2.409960 11 12 13 14 15 11 H 0.000000 12 C 3.510862 0.000000 13 C 4.693664 1.529807 0.000000 14 H 5.618660 2.182061 1.092795 0.000000 15 H 4.897664 2.177637 1.093929 1.764878 0.000000 16 H 4.841360 2.177654 1.093591 1.766081 1.764313 17 H 3.762783 1.096227 2.158040 2.512370 3.075105 18 H 3.873709 1.093706 2.150563 2.482389 2.525200 19 H 2.411330 2.158288 2.882232 3.850498 2.708267 20 H 2.483339 2.146187 2.654285 3.693026 2.926841 16 17 18 19 20 16 H 0.000000 17 H 2.511453 0.000000 18 H 3.068104 1.753739 0.000000 19 H 3.311469 3.051908 2.429042 0.000000 20 H 2.489781 2.591229 3.045166 1.755600 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754437 -0.807493 0.188872 2 6 0 -0.736759 -0.810129 -0.190321 3 6 0 -1.566537 0.347198 0.377288 4 6 0 -2.991730 0.378339 -0.179730 5 1 0 -3.606045 1.122889 0.332485 6 1 0 -2.991804 0.623995 -1.245352 7 1 0 -3.483103 -0.592302 -0.065667 8 1 0 -1.604508 0.256403 1.468973 9 1 0 -1.076013 1.300342 0.162841 10 1 0 -0.831299 -0.818013 -1.282603 11 1 0 -1.178042 -1.747958 0.166797 12 6 0 1.508577 0.495351 -0.108519 13 6 0 3.027824 0.323578 -0.056629 14 1 0 3.544786 1.267833 -0.244601 15 1 0 3.349757 -0.040936 0.923253 16 1 0 3.368679 -0.397871 -0.804474 17 1 0 1.217039 0.863499 -1.099067 18 1 0 1.213220 1.267549 0.607488 19 1 0 0.856978 -1.046690 1.253734 20 1 0 1.245487 -1.619804 -0.359564 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7034139 1.3229870 1.2419485 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.2957764475 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.01D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 0.025043 -0.001814 0.000151 Ang= 2.88 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.156292318 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386909 0.000579301 0.001226435 2 6 0.001060777 -0.001522952 -0.000951509 3 6 -0.001028168 -0.000591055 0.000096623 4 6 0.000005870 -0.000471017 0.000063588 5 1 0.000162109 0.000341560 -0.000065419 6 1 -0.000444186 -0.000021151 0.000049997 7 1 0.000167001 -0.000319077 0.000145912 8 1 0.000657541 -0.000014113 -0.000601618 9 1 0.000428037 -0.000073618 0.000503225 10 1 0.000591430 0.000376493 -0.000357635 11 1 -0.001015479 0.002341602 0.000192638 12 6 -0.000960480 0.000359795 0.000014980 13 6 0.000196681 -0.000410910 -0.000015353 14 1 -0.000047537 -0.000012246 0.000019337 15 1 -0.000012748 0.000044683 -0.000099465 16 1 0.000011274 -0.000059061 -0.000064343 17 1 0.000193969 0.000204937 -0.000376793 18 1 0.000378205 0.000653616 0.000619921 19 1 -0.000136614 -0.000053840 -0.000827057 20 1 -0.000594590 -0.001352947 0.000426535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341602 RMS 0.000611243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171108 RMS 0.000357989 Search for a saddle point. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02812 0.00210 0.00238 0.00253 0.00273 Eigenvalues --- 0.03820 0.03830 0.03837 0.03839 0.04613 Eigenvalues --- 0.04893 0.04896 0.05360 0.05716 0.05716 Eigenvalues --- 0.05717 0.05718 0.07619 0.07642 0.07703 Eigenvalues --- 0.07747 0.11659 0.11662 0.11687 0.11689 Eigenvalues --- 0.15608 0.15984 0.15992 0.15992 0.15996 Eigenvalues --- 0.16006 0.21854 0.21934 0.21943 0.27434 Eigenvalues --- 0.28508 0.28519 0.28550 0.28559 0.34614 Eigenvalues --- 0.34786 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34816 0.34822 0.34829 0.49854 Eigenvectors required to have negative eigenvalues: D26 D25 D9 D20 D27 1 -0.24409 -0.22411 0.22364 -0.21043 -0.21024 D7 D3 D23 D8 D15 1 0.20170 0.19858 -0.19806 0.19781 0.19347 RFO step: Lambda0=3.232209599D-04 Lambda=-1.43471269D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04929595 RMS(Int)= 0.00108601 Iteration 2 RMS(Cart)= 0.00150616 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90764 -0.00092 0.00000 -0.00196 -0.00196 2.90568 R2 2.89971 0.00002 0.00000 0.00177 0.00177 2.90148 R3 2.07152 0.00017 0.00000 0.00079 0.00079 2.07232 R4 2.07161 -0.00024 0.00000 -0.00100 -0.00100 2.07061 R5 2.89697 0.00038 0.00000 0.00394 0.00394 2.90091 R6 2.07188 0.00023 0.00000 0.00089 0.00089 2.07278 R7 2.07163 -0.00022 0.00000 -0.00100 -0.00100 2.07063 R8 2.89222 0.00003 0.00000 0.00037 0.00037 2.89259 R9 2.07135 0.00006 0.00000 -0.00076 -0.00076 2.07059 R10 2.06585 0.00011 0.00000 -0.00018 -0.00018 2.06567 R11 2.06500 -0.00004 0.00000 -0.00017 -0.00017 2.06482 R12 2.06655 -0.00005 0.00000 -0.00037 -0.00037 2.06618 R13 2.06716 0.00000 0.00000 -0.00000 -0.00000 2.06716 R14 2.89092 0.00015 0.00000 0.00107 0.00107 2.89199 R15 2.07157 0.00011 0.00000 -0.00040 -0.00040 2.07117 R16 2.06680 0.00010 0.00000 -0.00031 -0.00031 2.06649 R17 2.06508 -0.00005 0.00000 -0.00023 -0.00023 2.06485 R18 2.06723 -0.00001 0.00000 -0.00013 -0.00013 2.06710 R19 2.06659 -0.00002 0.00000 -0.00023 -0.00023 2.06636 A1 2.01529 -0.00060 0.00000 -0.00001 -0.00001 2.01528 A2 1.90676 0.00023 0.00000 -0.00099 -0.00099 1.90577 A3 1.88553 0.00028 0.00000 -0.00042 -0.00042 1.88511 A4 1.90452 0.00033 0.00000 0.00134 0.00134 1.90586 A5 1.88813 0.00033 0.00000 0.00138 0.00138 1.88952 A6 1.85708 -0.00058 0.00000 -0.00144 -0.00144 1.85564 A7 2.01755 -0.00044 0.00000 0.00123 0.00123 2.01878 A8 1.90615 0.00010 0.00000 -0.00387 -0.00387 1.90228 A9 1.88736 0.00010 0.00000 -0.00250 -0.00251 1.88485 A10 1.90458 0.00031 0.00000 0.00217 0.00217 1.90676 A11 1.88319 0.00045 0.00000 0.00443 0.00443 1.88762 A12 1.85842 -0.00054 0.00000 -0.00164 -0.00166 1.85676 A13 1.96561 -0.00003 0.00000 0.00028 0.00028 1.96589 A14 1.90179 0.00031 0.00000 0.00303 0.00303 1.90482 A15 1.92060 0.00008 0.00000 0.00160 0.00160 1.92221 A16 1.90912 -0.00012 0.00000 -0.00270 -0.00270 1.90642 A17 1.90572 0.00002 0.00000 -0.00064 -0.00064 1.90508 A18 1.85786 -0.00028 0.00000 -0.00171 -0.00172 1.85614 A19 1.94632 0.00007 0.00000 -0.00019 -0.00019 1.94614 A20 1.93829 0.00009 0.00000 -0.00048 -0.00048 1.93781 A21 1.94152 -0.00000 0.00000 -0.00122 -0.00122 1.94030 A22 1.87933 -0.00006 0.00000 0.00116 0.00116 1.88049 A23 1.87883 -0.00005 0.00000 0.00031 0.00031 1.87913 A24 1.87644 -0.00007 0.00000 0.00054 0.00054 1.87698 A25 1.96727 -0.00011 0.00000 -0.00096 -0.00096 1.96631 A26 1.90663 0.00023 0.00000 0.00207 0.00207 1.90871 A27 1.91757 0.00007 0.00000 0.00033 0.00033 1.91790 A28 1.90972 -0.00001 0.00000 -0.00006 -0.00006 1.90965 A29 1.90208 0.00008 0.00000 -0.00091 -0.00091 1.90117 A30 1.85732 -0.00026 0.00000 -0.00045 -0.00045 1.85687 A31 1.94652 -0.00003 0.00000 -0.00138 -0.00138 1.94514 A32 1.93913 0.00014 0.00000 0.00027 0.00027 1.93939 A33 1.93951 0.00008 0.00000 -0.00048 -0.00048 1.93903 A34 1.87841 -0.00006 0.00000 0.00051 0.00051 1.87892 A35 1.88069 -0.00003 0.00000 0.00070 0.00070 1.88140 A36 1.87654 -0.00011 0.00000 0.00048 0.00048 1.87702 D1 -0.92660 -0.00057 0.00000 -0.03524 -0.03524 -0.96185 D2 1.22855 -0.00040 0.00000 -0.03456 -0.03456 1.19399 D3 -3.03903 -0.00094 0.00000 -0.03991 -0.03990 -3.07893 D4 1.22731 -0.00039 0.00000 -0.03426 -0.03426 1.19305 D5 -2.90072 -0.00022 0.00000 -0.03358 -0.03358 -2.93430 D6 -0.88512 -0.00076 0.00000 -0.03893 -0.03892 -0.92404 D7 -3.04253 -0.00081 0.00000 -0.03671 -0.03671 -3.07924 D8 -0.88737 -0.00064 0.00000 -0.03603 -0.03603 -0.92341 D9 1.12823 -0.00117 0.00000 -0.04138 -0.04137 1.08686 D10 -2.88055 -0.00042 0.00000 0.03894 0.03894 -2.84161 D11 -0.75364 -0.00034 0.00000 0.03969 0.03969 -0.71395 D12 1.27770 -0.00049 0.00000 0.04052 0.04052 1.31822 D13 1.24755 -0.00055 0.00000 0.03918 0.03918 1.28673 D14 -2.90873 -0.00047 0.00000 0.03993 0.03993 -2.86880 D15 -0.87739 -0.00061 0.00000 0.04077 0.04077 -0.83662 D16 -0.76603 -0.00021 0.00000 0.03943 0.03943 -0.72659 D17 1.36088 -0.00014 0.00000 0.04018 0.04018 1.40106 D18 -2.89097 -0.00028 0.00000 0.04102 0.04102 -2.84995 D19 3.01636 0.00045 0.00000 -0.06059 -0.06060 2.95577 D20 -1.14520 0.00050 0.00000 -0.06171 -0.06171 -1.20691 D21 0.88571 0.00039 0.00000 -0.06111 -0.06112 0.82460 D22 0.86039 0.00038 0.00000 -0.05810 -0.05810 0.80229 D23 2.98201 0.00043 0.00000 -0.05922 -0.05922 2.92279 D24 -1.27027 0.00033 0.00000 -0.05862 -0.05862 -1.32889 D25 -1.15215 0.00063 0.00000 -0.05967 -0.05967 -1.21182 D26 0.96948 0.00067 0.00000 -0.06079 -0.06079 0.90869 D27 3.00038 0.00057 0.00000 -0.06019 -0.06019 2.94019 D28 3.00855 0.00030 0.00000 -0.00641 -0.00641 3.00214 D29 -1.17846 0.00034 0.00000 -0.00539 -0.00539 -1.18386 D30 0.91083 0.00032 0.00000 -0.00584 -0.00584 0.90498 D31 0.89109 0.00001 0.00000 -0.00856 -0.00855 0.88254 D32 2.98727 0.00005 0.00000 -0.00754 -0.00754 2.97973 D33 -1.20663 0.00003 0.00000 -0.00799 -0.00799 -1.21462 D34 -1.13560 0.00040 0.00000 -0.00463 -0.00463 -1.14023 D35 0.96057 0.00044 0.00000 -0.00361 -0.00362 0.95696 D36 3.04986 0.00041 0.00000 -0.00407 -0.00407 3.04580 D37 -3.11496 0.00004 0.00000 0.00286 0.00286 -3.11210 D38 -1.01926 0.00004 0.00000 0.00276 0.00276 -1.01650 D39 1.06937 0.00005 0.00000 0.00323 0.00322 1.07260 D40 1.04307 -0.00017 0.00000 0.00090 0.00090 1.04397 D41 3.13876 -0.00017 0.00000 0.00080 0.00080 3.13956 D42 -1.05579 -0.00017 0.00000 0.00127 0.00127 -1.05452 D43 -0.98127 0.00011 0.00000 0.00199 0.00199 -0.97928 D44 1.11442 0.00011 0.00000 0.00189 0.00189 1.11631 D45 -3.08013 0.00011 0.00000 0.00235 0.00235 -3.07778 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.196272 0.001800 NO RMS Displacement 0.049172 0.001200 NO Predicted change in Energy= 8.825693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241948 -0.322257 0.004833 2 6 0 0.169123 -0.005200 1.507646 3 6 0 1.388967 -0.430594 2.336829 4 6 0 1.364646 0.141007 3.756583 5 1 0 2.161470 -0.282608 4.372637 6 1 0 1.494033 1.226635 3.744708 7 1 0 0.412997 -0.072227 4.252057 8 1 0 1.424245 -1.524501 2.388771 9 1 0 2.310200 -0.116298 1.839411 10 1 0 0.000899 1.070857 1.637708 11 1 0 -0.714168 -0.507861 1.917219 12 6 0 1.472504 0.231277 -0.727822 13 6 0 1.292501 0.255684 -2.247379 14 1 0 2.189705 0.624742 -2.750125 15 1 0 1.082718 -0.745245 -2.635534 16 1 0 0.458638 0.902086 -2.534634 17 1 0 1.682969 1.245475 -0.369544 18 1 0 2.352362 -0.370760 -0.484447 19 1 0 0.196264 -1.408707 -0.137025 20 1 0 -0.655056 0.088495 -0.471892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537620 0.000000 3 C 2.601075 1.535097 0.000000 4 C 3.943436 2.551150 1.530693 0.000000 5 H 4.771147 3.500654 2.182470 1.092658 0.000000 6 H 4.237151 2.877021 2.177056 1.093376 1.765668 7 H 4.258014 2.756041 2.179230 1.093891 1.765208 8 H 2.919996 2.158701 1.095708 2.156009 2.453879 9 H 2.772321 2.169475 1.093104 2.153097 2.543032 10 H 2.159897 1.096866 2.160985 2.685899 3.738953 11 H 2.146119 1.095729 2.145977 2.850571 3.788022 12 C 1.535399 2.598469 3.136421 4.486610 5.172372 13 C 2.551496 3.928135 4.636296 6.005490 6.698468 14 H 3.504334 4.754807 5.256616 6.576623 7.180377 15 H 2.803097 4.306769 4.991712 6.459418 7.105786 16 H 2.827519 4.152952 5.135435 6.401523 7.212040 17 H 2.162055 2.716571 3.196888 4.283235 5.005225 18 H 2.166931 2.978019 2.981829 4.384497 4.861632 19 H 1.096624 2.162293 2.915339 4.350507 5.046503 20 H 1.095720 2.146303 3.512320 4.686357 5.616048 6 7 8 9 10 6 H 0.000000 7 H 1.764393 0.000000 8 H 3.067929 2.569739 0.000000 9 H 2.469768 3.069557 1.752070 0.000000 10 H 2.587115 2.882930 3.053833 2.604399 0.000000 11 H 3.350275 2.629021 2.414276 3.050603 1.755505 12 C 4.582000 5.100379 3.577463 2.722725 2.909682 13 C 6.073587 6.566865 4.967927 4.227994 4.174523 14 H 6.559656 7.257617 5.622582 4.650538 4.923715 15 H 6.690663 6.952725 5.095834 4.682673 4.767511 16 H 6.372402 6.856423 5.573207 4.857742 4.200767 17 H 4.118631 4.970750 3.917653 2.669705 2.624674 18 H 4.601538 5.126863 3.232321 2.338128 3.480112 19 H 4.867965 4.593168 2.810871 3.169440 3.055501 20 H 4.867613 4.845850 3.886984 3.765210 2.417793 11 12 13 14 15 11 H 0.000000 12 C 3.510570 0.000000 13 C 4.685466 1.530375 0.000000 14 H 5.612429 2.181490 1.092672 0.000000 15 H 4.900276 2.178277 1.093860 1.765053 0.000000 16 H 4.814812 2.177723 1.093471 1.766337 1.764470 17 H 3.748297 1.096018 2.158336 2.511824 3.075382 18 H 3.897486 1.093540 2.150271 2.480077 2.525750 19 H 2.420811 2.160411 2.902675 3.864843 2.732861 20 H 2.463125 2.147650 2.640697 3.683826 2.897642 16 17 18 19 20 16 H 0.000000 17 H 2.510879 0.000000 18 H 3.067506 1.753142 0.000000 19 H 3.340229 3.051071 2.418014 0.000000 20 H 2.481360 2.610639 3.042308 1.754564 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755378 -0.806835 0.187268 2 6 0 -0.732071 -0.809502 -0.202299 3 6 0 -1.583906 0.306742 0.418103 4 6 0 -2.977618 0.401224 -0.207724 5 1 0 -3.614674 1.102101 0.337099 6 1 0 -2.919553 0.741072 -1.245319 7 1 0 -3.477821 -0.571604 -0.206906 8 1 0 -1.683047 0.126906 1.494396 9 1 0 -1.077283 1.269570 0.312398 10 1 0 -0.814976 -0.762738 -1.295027 11 1 0 -1.159201 -1.772469 0.099158 12 6 0 1.506024 0.505221 -0.081975 13 6 0 3.025963 0.326908 -0.075803 14 1 0 3.540369 1.276896 -0.239640 15 1 0 3.371538 -0.076889 0.880260 16 1 0 3.344275 -0.365141 -0.860292 17 1 0 1.190866 0.912160 -1.049617 18 1 0 1.233267 1.250886 0.669968 19 1 0 0.850517 -1.065438 1.248709 20 1 0 1.253102 -1.607862 -0.370611 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5661502 1.3236513 1.2446775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.2100981554 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.08D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999833 -0.018270 0.000924 -0.000267 Ang= -2.10 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.156046667 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000721352 -0.000098285 0.001210891 2 6 0.001395184 -0.001172194 -0.000937344 3 6 -0.001349470 -0.000147501 0.000057530 4 6 -0.000247481 -0.000621474 -0.000068681 5 1 0.000210652 0.000355096 -0.000017610 6 1 -0.000434719 0.000076565 0.000122539 7 1 0.000165942 -0.000269323 0.000267607 8 1 0.000402872 -0.000218234 -0.001007915 9 1 0.000354788 0.000175367 0.000349575 10 1 0.000893177 0.000135745 -0.000210995 11 1 -0.000921428 0.002088163 0.000773247 12 6 -0.001226060 -0.000044630 -0.000259621 13 6 0.000448895 -0.000397367 0.000309255 14 1 -0.000034454 0.000000749 -0.000146471 15 1 -0.000013414 0.000027682 -0.000101151 16 1 -0.000015112 -0.000033479 -0.000097558 17 1 -0.000006483 0.000306965 -0.000338584 18 1 0.000484099 0.000628673 0.000757860 19 1 -0.000127208 0.000180657 -0.000995902 20 1 -0.000701132 -0.000973177 0.000333328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088163 RMS 0.000623090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942180 RMS 0.000372100 Search for a saddle point. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00182 0.00232 0.00237 0.00266 0.00280 Eigenvalues --- 0.03783 0.03830 0.03837 0.03840 0.04657 Eigenvalues --- 0.04893 0.04896 0.05436 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07621 0.07644 0.07704 Eigenvalues --- 0.07765 0.11659 0.11664 0.11686 0.11690 Eigenvalues --- 0.15632 0.15985 0.15992 0.15992 0.15997 Eigenvalues --- 0.16007 0.21856 0.21936 0.21945 0.27434 Eigenvalues --- 0.28511 0.28519 0.28563 0.28585 0.34616 Eigenvalues --- 0.34786 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34817 0.34824 0.34830 0.50128 Eigenvectors required to have negative eigenvalues: D21 D24 D20 D19 D23 1 -0.25923 -0.25623 -0.25344 -0.25165 -0.25044 D27 D22 D26 D25 D17 1 -0.25018 -0.24865 -0.24440 -0.24260 0.18257 RFO step: Lambda0=2.630999846D-03 Lambda=-1.55031701D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12323221 RMS(Int)= 0.01740523 Iteration 2 RMS(Cart)= 0.02944765 RMS(Int)= 0.00033662 Iteration 3 RMS(Cart)= 0.00051064 RMS(Int)= 0.00001470 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90568 -0.00060 0.00000 -0.00986 -0.00986 2.89582 R2 2.90148 -0.00018 0.00000 -0.00069 -0.00069 2.90079 R3 2.07232 -0.00004 0.00000 0.00082 0.00082 2.07314 R4 2.07061 0.00006 0.00000 0.00122 0.00122 2.07183 R5 2.90091 -0.00069 0.00000 -0.00140 -0.00140 2.89951 R6 2.07278 -0.00003 0.00000 0.00039 0.00039 2.07317 R7 2.07063 0.00007 0.00000 0.00094 0.00094 2.07157 R8 2.89259 0.00012 0.00000 -0.00163 -0.00163 2.89096 R9 2.07059 0.00018 0.00000 0.00026 0.00026 2.07084 R10 2.06567 0.00019 0.00000 0.00170 0.00170 2.06737 R11 2.06482 0.00001 0.00000 0.00026 0.00026 2.06509 R12 2.06618 0.00002 0.00000 0.00021 0.00021 2.06639 R13 2.06716 0.00003 0.00000 0.00050 0.00050 2.06766 R14 2.89199 -0.00002 0.00000 -0.00175 -0.00175 2.89024 R15 2.07117 0.00017 0.00000 0.00085 0.00085 2.07203 R16 2.06649 0.00021 0.00000 0.00126 0.00126 2.06776 R17 2.06485 0.00004 0.00000 0.00023 0.00023 2.06508 R18 2.06710 0.00001 0.00000 0.00027 0.00027 2.06737 R19 2.06636 0.00002 0.00000 0.00025 0.00025 2.06661 A1 2.01528 -0.00085 0.00000 -0.01533 -0.01532 1.99997 A2 1.90577 0.00042 0.00000 0.00397 0.00394 1.90971 A3 1.88511 0.00035 0.00000 0.01010 0.01012 1.89523 A4 1.90586 0.00026 0.00000 0.00195 0.00194 1.90780 A5 1.88952 0.00039 0.00000 0.00714 0.00719 1.89671 A6 1.85564 -0.00056 0.00000 -0.00733 -0.00735 1.84829 A7 2.01878 -0.00083 0.00000 -0.01585 -0.01584 2.00294 A8 1.90228 0.00045 0.00000 0.00232 0.00228 1.90455 A9 1.88485 0.00049 0.00000 0.01305 0.01308 1.89793 A10 1.90676 0.00018 0.00000 0.00137 0.00134 1.90810 A11 1.88762 0.00025 0.00000 0.00632 0.00638 1.89400 A12 1.85676 -0.00053 0.00000 -0.00656 -0.00658 1.85019 A13 1.96589 0.00006 0.00000 0.00704 0.00703 1.97292 A14 1.90482 -0.00002 0.00000 -0.00580 -0.00581 1.89901 A15 1.92221 -0.00006 0.00000 -0.00072 -0.00075 1.92145 A16 1.90642 0.00010 0.00000 0.00080 0.00082 1.90723 A17 1.90508 0.00010 0.00000 0.00315 0.00313 1.90821 A18 1.85614 -0.00019 0.00000 -0.00517 -0.00518 1.85096 A19 1.94614 0.00011 0.00000 0.00187 0.00187 1.94800 A20 1.93781 0.00016 0.00000 0.00044 0.00044 1.93824 A21 1.94030 0.00014 0.00000 0.00112 0.00112 1.94141 A22 1.88049 -0.00013 0.00000 -0.00045 -0.00045 1.88004 A23 1.87913 -0.00013 0.00000 -0.00162 -0.00162 1.87752 A24 1.87698 -0.00016 0.00000 -0.00158 -0.00158 1.87540 A25 1.96631 0.00021 0.00000 0.00623 0.00622 1.97254 A26 1.90871 0.00001 0.00000 -0.00410 -0.00410 1.90461 A27 1.91790 -0.00001 0.00000 0.00251 0.00250 1.92039 A28 1.90965 -0.00003 0.00000 0.00145 0.00146 1.91111 A29 1.90117 -0.00002 0.00000 -0.00164 -0.00166 1.89952 A30 1.85687 -0.00018 0.00000 -0.00509 -0.00509 1.85178 A31 1.94514 0.00017 0.00000 0.00194 0.00194 1.94708 A32 1.93939 0.00009 0.00000 0.00075 0.00075 1.94014 A33 1.93903 0.00008 0.00000 0.00079 0.00079 1.93982 A34 1.87892 -0.00013 0.00000 -0.00137 -0.00137 1.87754 A35 1.88140 -0.00012 0.00000 -0.00095 -0.00095 1.88044 A36 1.87702 -0.00011 0.00000 -0.00138 -0.00138 1.87563 D1 -0.96185 -0.00048 0.00000 -0.24166 -0.24169 -1.20353 D2 1.19399 -0.00049 0.00000 -0.24955 -0.24956 0.94443 D3 -3.07893 -0.00061 0.00000 -0.24912 -0.24910 2.95515 D4 1.19305 -0.00042 0.00000 -0.24711 -0.24713 0.94591 D5 -2.93430 -0.00043 0.00000 -0.25500 -0.25501 3.09387 D6 -0.92404 -0.00056 0.00000 -0.25457 -0.25455 -1.17859 D7 -3.07924 -0.00068 0.00000 -0.24825 -0.24826 2.95569 D8 -0.92341 -0.00068 0.00000 -0.25615 -0.25613 -1.17954 D9 1.08686 -0.00081 0.00000 -0.25571 -0.25568 0.83118 D10 -2.84161 -0.00047 0.00000 0.05361 0.05362 -2.78798 D11 -0.71395 -0.00036 0.00000 0.05674 0.05675 -0.65720 D12 1.31822 -0.00059 0.00000 0.04967 0.04967 1.36789 D13 1.28673 -0.00061 0.00000 0.05800 0.05800 1.34473 D14 -2.86880 -0.00050 0.00000 0.06114 0.06113 -2.80767 D15 -0.83662 -0.00073 0.00000 0.05406 0.05405 -0.78258 D16 -0.72659 -0.00030 0.00000 0.06177 0.06177 -0.66482 D17 1.40106 -0.00019 0.00000 0.06490 0.06490 1.46596 D18 -2.84995 -0.00041 0.00000 0.05783 0.05782 -2.79213 D19 2.95577 0.00053 0.00000 -0.10261 -0.10260 2.85317 D20 -1.20691 0.00068 0.00000 -0.10100 -0.10100 -1.30791 D21 0.82460 0.00041 0.00000 -0.11103 -0.11101 0.71358 D22 0.80229 0.00040 0.00000 -0.09516 -0.09517 0.70712 D23 2.92279 0.00055 0.00000 -0.09356 -0.09357 2.82922 D24 -1.32889 0.00028 0.00000 -0.10358 -0.10358 -1.43247 D25 -1.21182 0.00079 0.00000 -0.09155 -0.09155 -1.30337 D26 0.90869 0.00094 0.00000 -0.08995 -0.08996 0.81873 D27 2.94019 0.00067 0.00000 -0.09997 -0.09997 2.84022 D28 3.00214 0.00027 0.00000 0.02778 0.02778 3.02992 D29 -1.18386 0.00029 0.00000 0.02877 0.02876 -1.15509 D30 0.90498 0.00028 0.00000 0.02781 0.02781 0.93279 D31 0.88254 0.00019 0.00000 0.02992 0.02992 0.91246 D32 2.97973 0.00020 0.00000 0.03091 0.03090 3.01063 D33 -1.21462 0.00019 0.00000 0.02995 0.02995 -1.18467 D34 -1.14023 0.00030 0.00000 0.03391 0.03392 -1.10631 D35 0.95696 0.00032 0.00000 0.03489 0.03490 0.99186 D36 3.04580 0.00031 0.00000 0.03394 0.03394 3.07974 D37 -3.11210 -0.00000 0.00000 0.00641 0.00642 -3.10568 D38 -1.01650 0.00001 0.00000 0.00649 0.00649 -1.01001 D39 1.07260 -0.00002 0.00000 0.00577 0.00577 1.07837 D40 1.04397 -0.00013 0.00000 0.00641 0.00640 1.05037 D41 3.13956 -0.00012 0.00000 0.00648 0.00648 -3.13714 D42 -1.05452 -0.00015 0.00000 0.00577 0.00576 -1.04876 D43 -0.97928 0.00012 0.00000 0.01260 0.01260 -0.96668 D44 1.11631 0.00013 0.00000 0.01268 0.01268 1.12899 D45 -3.07778 0.00010 0.00000 0.01196 0.01196 -3.06582 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.610576 0.001800 NO RMS Displacement 0.142540 0.001200 NO Predicted change in Energy= 1.331177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301072 -0.385826 0.010413 2 6 0 0.182041 -0.010959 1.491480 3 6 0 1.315015 -0.539276 2.381143 4 6 0 1.391330 0.167050 3.736007 5 1 0 2.129677 -0.300046 4.392413 6 1 0 1.669948 1.217632 3.616163 7 1 0 0.426770 0.140145 4.251834 8 1 0 1.167143 -1.613280 2.540894 9 1 0 2.274995 -0.439401 1.866064 10 1 0 0.127974 1.080984 1.582610 11 1 0 -0.770276 -0.393957 1.876341 12 6 0 1.457107 0.299785 -0.731102 13 6 0 1.270429 0.311792 -2.249068 14 1 0 2.122593 0.772473 -2.754822 15 1 0 1.162656 -0.703595 -2.641774 16 1 0 0.373519 0.869986 -2.531806 17 1 0 1.557570 1.328991 -0.366566 18 1 0 2.401940 -0.199208 -0.495325 19 1 0 0.404669 -1.473958 -0.083219 20 1 0 -0.639211 -0.129333 -0.491680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532401 0.000000 3 C 2.583019 1.534356 0.000000 4 C 3.921018 2.555771 1.529829 0.000000 5 H 4.749008 3.506033 2.183143 1.092797 0.000000 6 H 4.176881 2.870118 2.176690 1.093487 1.765577 7 H 4.275757 2.775298 2.179467 1.094156 1.764489 8 H 2.942798 2.153864 1.095843 2.155953 2.465598 9 H 2.709738 2.168947 1.094003 2.155304 2.534359 10 H 2.157150 1.097072 2.161472 2.658658 3.716053 11 H 2.151637 1.096227 2.150437 2.906136 3.840464 12 C 1.535032 2.581129 3.226496 4.469564 5.202167 13 C 2.555695 3.909023 4.707989 5.988045 6.724725 14 H 3.508008 4.733982 5.361996 6.559889 7.227262 15 H 2.806671 4.304084 5.027913 6.440994 7.111805 16 H 2.836404 4.123052 5.197066 6.388703 7.238637 17 H 2.159050 2.672056 3.331540 4.267182 5.062504 18 H 2.168927 2.985094 3.093723 4.365736 4.896353 19 H 1.097056 2.160928 2.788447 4.272341 4.938117 20 H 1.096366 2.149742 3.498594 4.699391 5.616961 6 7 8 9 10 6 H 0.000000 7 H 1.763675 0.000000 8 H 3.069704 2.559290 0.000000 9 H 2.484892 3.073062 1.749493 0.000000 10 H 2.555718 2.845912 3.042572 2.646056 0.000000 11 H 3.402777 2.713144 2.383690 3.045627 1.751737 12 C 4.448196 5.090847 3.801297 2.821454 2.780311 13 C 5.948201 6.557664 5.163362 4.302064 4.071685 14 H 6.402538 7.236635 5.886367 4.779587 4.784036 15 H 6.565838 6.983928 5.261901 4.650559 4.701139 16 H 6.292782 6.822996 5.703397 4.967027 4.127133 17 H 3.985870 4.901192 4.154843 2.937098 2.429925 18 H 4.409941 5.152861 3.569727 2.376966 3.335810 19 H 4.746685 4.625851 2.736192 2.892772 3.062560 20 H 4.901113 4.869277 3.829037 3.761342 2.521134 11 12 13 14 15 11 H 0.000000 12 C 3.498753 0.000000 13 C 4.656346 1.529449 0.000000 14 H 5.583630 2.182143 1.092793 0.000000 15 H 4.923968 2.178105 1.094003 1.764380 0.000000 16 H 4.726264 2.177574 1.093604 1.765930 1.763799 17 H 3.663065 1.096469 2.158926 2.516492 3.076351 18 H 3.965562 1.094209 2.148733 2.475384 2.529323 19 H 2.527207 2.161838 2.937575 3.890396 2.777446 20 H 2.386363 2.153141 2.632438 3.682747 2.863460 16 17 18 19 20 16 H 0.000000 17 H 2.510165 0.000000 18 H 3.066745 1.750695 0.000000 19 H 3.389782 3.044009 2.404976 0.000000 20 H 2.487242 2.639736 3.041956 1.750584 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743243 -0.785349 0.183472 2 6 0 -0.713232 -0.767925 -0.292587 3 6 0 -1.638424 0.161878 0.503487 4 6 0 -2.951128 0.464444 -0.221522 5 1 0 -3.637582 1.034058 0.409769 6 1 0 -2.773097 1.046981 -1.129635 7 1 0 -3.461853 -0.456828 -0.517486 8 1 0 -1.858420 -0.302707 1.471286 9 1 0 -1.124248 1.100913 0.728610 10 1 0 -0.741465 -0.487410 -1.352813 11 1 0 -1.113636 -1.786989 -0.238737 12 6 0 1.515788 0.515411 -0.076377 13 6 0 3.033051 0.323516 -0.058964 14 1 0 3.559190 1.269286 -0.210277 15 1 0 3.367709 -0.091517 0.896334 16 1 0 3.352613 -0.365232 -0.846032 17 1 0 1.210087 0.927339 -1.045452 18 1 0 1.246206 1.267222 0.671553 19 1 0 0.773895 -1.017542 1.255236 20 1 0 1.264811 -1.609425 -0.317411 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4947859 1.3151873 1.2484113 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.1367644223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.23D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998680 -0.051211 0.003966 0.000202 Ang= -5.89 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.155857418 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959084 -0.000388716 -0.000515424 2 6 -0.000165628 -0.000960603 0.000891079 3 6 -0.000204620 -0.000562674 0.000577175 4 6 -0.000330935 -0.000435897 0.000469856 5 1 0.000188163 0.000166235 -0.000148132 6 1 -0.000266741 0.000059186 0.000001815 7 1 0.000092429 -0.000269533 0.000014105 8 1 0.000594901 -0.000121434 -0.000779396 9 1 0.000265154 0.000748115 0.000409717 10 1 0.000387601 -0.000005146 -0.000860743 11 1 0.000147389 0.001081665 0.000571618 12 6 0.000600624 0.000158795 -0.000138080 13 6 0.000255502 -0.000620993 -0.000411978 14 1 -0.000008953 0.000025628 0.000054450 15 1 0.000039700 0.000022588 -0.000029922 16 1 0.000001245 -0.000055150 0.000070963 17 1 -0.000332203 0.000055364 -0.000878848 18 1 0.000130839 0.000557503 0.000819863 19 1 -0.000700173 0.000104258 -0.000525987 20 1 0.000264790 0.000440809 0.000407870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081665 RMS 0.000462821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980061 RMS 0.000342776 Search for a saddle point. Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00226 0.00238 0.00268 0.00301 Eigenvalues --- 0.03786 0.03833 0.03836 0.03839 0.04656 Eigenvalues --- 0.04893 0.04896 0.05436 0.05716 0.05716 Eigenvalues --- 0.05717 0.05719 0.07629 0.07642 0.07710 Eigenvalues --- 0.07765 0.11669 0.11674 0.11682 0.11688 Eigenvalues --- 0.15631 0.15984 0.15991 0.15992 0.15997 Eigenvalues --- 0.16007 0.21854 0.21941 0.21944 0.27441 Eigenvalues --- 0.28513 0.28519 0.28563 0.28586 0.34616 Eigenvalues --- 0.34787 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34817 0.34824 0.34830 0.50139 Eigenvectors required to have negative eigenvalues: D21 D20 D24 D19 D27 1 0.31171 0.30795 0.30772 0.30640 0.30576 D23 D22 D26 D25 D9 1 0.30396 0.30241 0.30200 0.30045 0.12100 RFO step: Lambda0=3.341552494D-03 Lambda=-8.17624447D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12870258 RMS(Int)= 0.00703089 Iteration 2 RMS(Cart)= 0.01174319 RMS(Int)= 0.00003400 Iteration 3 RMS(Cart)= 0.00007039 RMS(Int)= 0.00000661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89582 0.00098 0.00000 0.00215 0.00215 2.89797 R2 2.90079 0.00083 0.00000 0.00486 0.00486 2.90565 R3 2.07314 -0.00013 0.00000 -0.00040 -0.00040 2.07274 R4 2.07183 -0.00031 0.00000 -0.00129 -0.00129 2.07054 R5 2.89951 0.00071 0.00000 0.00666 0.00666 2.90617 R6 2.07317 -0.00010 0.00000 -0.00062 -0.00062 2.07254 R7 2.07157 -0.00031 0.00000 -0.00147 -0.00147 2.07010 R8 2.89096 0.00006 0.00000 -0.00022 -0.00022 2.89074 R9 2.07084 -0.00007 0.00000 -0.00050 -0.00050 2.07034 R10 2.06737 0.00011 0.00000 0.00032 0.00032 2.06768 R11 2.06509 -0.00003 0.00000 -0.00005 -0.00005 2.06504 R12 2.06639 -0.00001 0.00000 -0.00012 -0.00012 2.06627 R13 2.06766 -0.00007 0.00000 -0.00023 -0.00023 2.06742 R14 2.89024 0.00027 0.00000 0.00144 0.00144 2.89168 R15 2.07203 -0.00027 0.00000 -0.00109 -0.00109 2.07094 R16 2.06776 0.00004 0.00000 -0.00004 -0.00004 2.06771 R17 2.06508 -0.00002 0.00000 -0.00012 -0.00012 2.06496 R18 2.06737 -0.00001 0.00000 -0.00009 -0.00009 2.06727 R19 2.06661 -0.00005 0.00000 -0.00026 -0.00026 2.06635 A1 1.99997 0.00058 0.00000 -0.00189 -0.00191 1.99806 A2 1.90971 -0.00047 0.00000 -0.00778 -0.00779 1.90192 A3 1.89523 0.00013 0.00000 0.00571 0.00572 1.90095 A4 1.90780 -0.00005 0.00000 -0.00076 -0.00079 1.90701 A5 1.89671 -0.00023 0.00000 0.00195 0.00194 1.89865 A6 1.84829 0.00000 0.00000 0.00333 0.00334 1.85163 A7 2.00294 -0.00007 0.00000 -0.00677 -0.00677 1.99617 A8 1.90455 -0.00006 0.00000 -0.00347 -0.00347 1.90109 A9 1.89793 0.00008 0.00000 0.00089 0.00090 1.89883 A10 1.90810 0.00009 0.00000 0.00299 0.00296 1.91105 A11 1.89400 0.00008 0.00000 0.00414 0.00414 1.89814 A12 1.85019 -0.00012 0.00000 0.00301 0.00300 1.85318 A13 1.97292 0.00014 0.00000 0.00259 0.00259 1.97551 A14 1.89901 0.00018 0.00000 0.00090 0.00090 1.89991 A15 1.92145 -0.00017 0.00000 -0.00167 -0.00167 1.91978 A16 1.90723 -0.00014 0.00000 -0.00186 -0.00186 1.90538 A17 1.90821 0.00001 0.00000 -0.00049 -0.00049 1.90772 A18 1.85096 -0.00003 0.00000 0.00039 0.00039 1.85136 A19 1.94800 -0.00004 0.00000 -0.00036 -0.00036 1.94764 A20 1.93824 0.00006 0.00000 -0.00054 -0.00054 1.93770 A21 1.94141 -0.00012 0.00000 -0.00167 -0.00167 1.93974 A22 1.88004 0.00000 0.00000 0.00108 0.00108 1.88112 A23 1.87752 0.00007 0.00000 0.00078 0.00078 1.87830 A24 1.87540 0.00003 0.00000 0.00088 0.00088 1.87628 A25 1.97254 -0.00009 0.00000 -0.00055 -0.00055 1.97199 A26 1.90461 0.00024 0.00000 0.00098 0.00098 1.90558 A27 1.92039 -0.00007 0.00000 -0.00082 -0.00082 1.91958 A28 1.91111 -0.00010 0.00000 -0.00030 -0.00030 1.91081 A29 1.89952 0.00010 0.00000 -0.00049 -0.00049 1.89903 A30 1.85178 -0.00008 0.00000 0.00129 0.00129 1.85307 A31 1.94708 -0.00006 0.00000 -0.00109 -0.00109 1.94599 A32 1.94014 0.00007 0.00000 0.00042 0.00042 1.94056 A33 1.93982 -0.00008 0.00000 -0.00112 -0.00112 1.93870 A34 1.87754 0.00000 0.00000 0.00047 0.00047 1.87801 A35 1.88044 0.00006 0.00000 0.00077 0.00077 1.88122 A36 1.87563 0.00001 0.00000 0.00067 0.00067 1.87630 D1 -1.20353 0.00019 0.00000 -0.10233 -0.10234 -1.30587 D2 0.94443 0.00021 0.00000 -0.10593 -0.10593 0.83849 D3 2.95515 0.00008 0.00000 -0.10374 -0.10375 2.85140 D4 0.94591 0.00018 0.00000 -0.11073 -0.11072 0.83519 D5 3.09387 0.00019 0.00000 -0.11433 -0.11431 2.97956 D6 -1.17859 0.00006 0.00000 -0.11214 -0.11213 -1.29072 D7 2.95569 0.00000 0.00000 -0.10782 -0.10784 2.84785 D8 -1.17954 0.00002 0.00000 -0.11143 -0.11142 -1.29097 D9 0.83118 -0.00011 0.00000 -0.10924 -0.10924 0.72194 D10 -2.78798 -0.00080 0.00000 -0.12434 -0.12434 -2.91232 D11 -0.65720 -0.00082 0.00000 -0.12439 -0.12439 -0.78159 D12 1.36789 -0.00082 0.00000 -0.12273 -0.12273 1.24516 D13 1.34473 -0.00056 0.00000 -0.11218 -0.11218 1.23256 D14 -2.80767 -0.00058 0.00000 -0.11223 -0.11223 -2.91989 D15 -0.78258 -0.00058 0.00000 -0.11057 -0.11057 -0.89314 D16 -0.66482 -0.00041 0.00000 -0.11678 -0.11678 -0.78161 D17 1.46596 -0.00043 0.00000 -0.11683 -0.11683 1.34913 D18 -2.79213 -0.00043 0.00000 -0.11517 -0.11518 -2.90731 D19 2.85317 0.00060 0.00000 -0.16502 -0.16502 2.68815 D20 -1.30791 0.00065 0.00000 -0.16503 -0.16503 -1.47295 D21 0.71358 0.00062 0.00000 -0.16498 -0.16498 0.54861 D22 0.70712 0.00067 0.00000 -0.15793 -0.15793 0.54919 D23 2.82922 0.00071 0.00000 -0.15795 -0.15794 2.67128 D24 -1.43247 0.00068 0.00000 -0.15789 -0.15788 -1.59035 D25 -1.30337 0.00072 0.00000 -0.16536 -0.16537 -1.46874 D26 0.81873 0.00076 0.00000 -0.16537 -0.16538 0.65335 D27 2.84022 0.00073 0.00000 -0.16532 -0.16532 2.67490 D28 3.02992 0.00028 0.00000 0.06384 0.06384 3.09376 D29 -1.15509 0.00030 0.00000 0.06459 0.06459 -1.09050 D30 0.93279 0.00029 0.00000 0.06423 0.06423 0.99702 D31 0.91246 0.00005 0.00000 0.06229 0.06229 0.97475 D32 3.01063 0.00007 0.00000 0.06304 0.06304 3.07367 D33 -1.18467 0.00007 0.00000 0.06268 0.06268 -1.12199 D34 -1.10631 0.00017 0.00000 0.06312 0.06312 -1.04319 D35 0.99186 0.00018 0.00000 0.06387 0.06387 1.05573 D36 3.07974 0.00018 0.00000 0.06352 0.06352 -3.13993 D37 -3.10568 0.00005 0.00000 0.03024 0.03024 -3.07544 D38 -1.01001 0.00006 0.00000 0.03038 0.03038 -0.97963 D39 1.07837 0.00006 0.00000 0.03076 0.03076 1.10913 D40 1.05037 -0.00012 0.00000 0.02958 0.02958 1.07995 D41 -3.13714 -0.00011 0.00000 0.02972 0.02972 -3.10742 D42 -1.04876 -0.00011 0.00000 0.03009 0.03009 -1.01867 D43 -0.96668 -0.00003 0.00000 0.02847 0.02847 -0.93821 D44 1.12899 -0.00002 0.00000 0.02861 0.02861 1.15760 D45 -3.06582 -0.00001 0.00000 0.02899 0.02899 -3.03683 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.493648 0.001800 NO RMS Displacement 0.131310 0.001200 NO Predicted change in Energy= 8.671499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290897 -0.366444 0.011776 2 6 0 0.143205 -0.032125 1.501126 3 6 0 1.239826 -0.630937 2.397740 4 6 0 1.469014 0.166313 3.682997 5 1 0 2.218097 -0.307660 4.322040 6 1 0 1.813588 1.179729 3.459774 7 1 0 0.545700 0.253084 4.263400 8 1 0 0.963413 -1.658994 2.656555 9 1 0 2.180227 -0.700628 1.842761 10 1 0 0.127050 1.057917 1.621085 11 1 0 -0.831357 -0.391938 1.848658 12 6 0 1.404218 0.411893 -0.708598 13 6 0 1.320932 0.301089 -2.232517 14 1 0 2.159752 0.806579 -2.717201 15 1 0 1.334142 -0.744415 -2.554200 16 1 0 0.397693 0.749563 -2.609572 17 1 0 1.353733 1.466669 -0.415540 18 1 0 2.384225 0.051330 -0.381756 19 1 0 0.473911 -1.442562 -0.095690 20 1 0 -0.661305 -0.168463 -0.492837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533541 0.000000 3 C 2.581327 1.537879 0.000000 4 C 3.892256 2.560802 1.529712 0.000000 5 H 4.721857 3.512641 2.182762 1.092772 0.000000 6 H 4.074056 2.845184 2.176150 1.093422 1.766198 7 H 4.304074 2.805977 2.178070 1.094032 1.764875 8 H 3.019573 2.157419 1.095577 2.154288 2.484788 9 H 2.652122 2.170960 1.094171 2.154966 2.510514 10 H 2.155348 1.096742 2.166493 2.616736 3.678646 11 H 2.152729 1.095451 2.156018 2.994687 3.927326 12 C 1.537605 2.582671 3.280831 4.398933 5.146598 13 C 2.558012 3.929143 4.723826 5.918902 6.643621 14 H 3.509404 4.750176 5.392155 6.469126 7.127120 15 H 2.795614 4.286183 4.954139 6.304780 6.946568 16 H 2.851024 4.192093 5.261952 6.409706 7.244227 17 H 2.161602 2.717605 3.511050 4.301421 5.132254 18 H 2.170581 2.928204 3.082326 4.168098 4.720399 19 H 1.096847 2.156043 2.731768 4.225776 4.883291 20 H 1.095682 2.154464 3.490504 4.699779 5.611895 6 7 8 9 10 6 H 0.000000 7 H 1.764094 0.000000 8 H 3.070229 2.532286 0.000000 9 H 2.506970 3.072578 1.749674 0.000000 10 H 2.498004 2.793717 3.025443 2.712407 0.000000 11 H 3.472976 2.853650 2.340796 3.027368 1.752830 12 C 4.258225 5.048073 3.975819 2.889520 2.734214 13 C 5.780735 6.542189 5.279467 4.283657 4.104679 14 H 6.197910 7.186120 6.032207 4.802639 4.797475 15 H 6.332463 6.935151 5.303382 4.477840 4.705154 16 H 6.247140 6.892470 5.818357 5.010364 4.250504 17 H 3.913038 4.900836 4.399987 3.237313 2.412399 18 H 4.044288 4.999835 3.765002 2.357017 3.181104 19 H 4.616543 4.677824 2.803803 2.686926 3.052871 20 H 4.854467 4.925075 3.844484 3.716520 2.567913 11 12 13 14 15 11 H 0.000000 12 C 3.490487 0.000000 13 C 4.665686 1.530210 0.000000 14 H 5.588403 2.181993 1.092729 0.000000 15 H 4.919227 2.179038 1.093953 1.764592 0.000000 16 H 4.763339 2.177342 1.093467 1.766264 1.764079 17 H 3.654536 1.095895 2.158948 2.526465 3.076223 18 H 3.938426 1.094186 2.149020 2.464770 2.540748 19 H 2.566715 2.163361 2.885098 3.843568 2.696605 20 H 2.358275 2.156328 2.678848 3.722481 2.926217 16 17 18 19 20 16 H 0.000000 17 H 2.498405 0.000000 18 H 3.065453 1.751068 0.000000 19 H 3.336289 3.056144 2.441894 0.000000 20 H 2.538664 2.596153 3.055470 1.752075 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738848 -0.797070 0.124759 2 6 0 -0.722156 -0.784195 -0.341126 3 6 0 -1.665497 0.040012 0.550984 4 6 0 -2.892373 0.567309 -0.195174 5 1 0 -3.567869 1.107399 0.472777 6 1 0 -2.599960 1.249973 -0.997693 7 1 0 -3.459632 -0.250560 -0.649281 8 1 0 -1.994856 -0.583675 1.389331 9 1 0 -1.122489 0.880487 0.993653 10 1 0 -0.764467 -0.403302 -1.368732 11 1 0 -1.088474 -1.815749 -0.382616 12 6 0 1.505893 0.507479 -0.147310 13 6 0 3.018600 0.359259 0.029588 14 1 0 3.532859 1.314101 -0.104101 15 1 0 3.265299 -0.012346 1.028479 16 1 0 3.432006 -0.347155 -0.695495 17 1 0 1.288627 0.847104 -1.166347 18 1 0 1.148463 1.297551 0.519978 19 1 0 0.768687 -1.017117 1.198892 20 1 0 1.261912 -1.623483 -0.369169 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9671640 1.3313952 1.2596824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.0799982394 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.34D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999449 -0.033011 0.003271 0.001473 Ang= -3.81 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.155207195 A.U. after 9 cycles NFock= 9 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424248 0.000269945 -0.000562441 2 6 0.000174301 -0.000601013 0.000064125 3 6 -0.000168243 0.000250210 0.000827705 4 6 -0.000510726 -0.000824787 0.000598598 5 1 0.000033557 0.000008399 0.000062977 6 1 -0.000044372 0.000017130 -0.000010781 7 1 0.000073094 0.000054337 0.000089702 8 1 0.001029973 -0.000211249 -0.000971958 9 1 0.000336862 0.000871020 0.000303993 10 1 0.000049613 -0.000146770 -0.000445155 11 1 0.000178019 0.001285432 0.000771553 12 6 -0.000745348 -0.001476586 0.000106479 13 6 0.000037089 -0.000467646 0.000163456 14 1 -0.000152890 0.000169154 -0.000011862 15 1 0.000168745 0.000058799 -0.000006677 16 1 -0.000054962 -0.000163804 -0.000118762 17 1 -0.000371012 0.000001650 -0.000456108 18 1 0.000094205 0.000354039 0.001074245 19 1 -0.000765401 -0.000119265 -0.001259863 20 1 0.000213250 0.000671005 -0.000219228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476586 RMS 0.000517486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866848 RMS 0.000428562 Search for a saddle point. Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00203 0.00245 0.00270 0.00309 Eigenvalues --- 0.03786 0.03833 0.03836 0.03839 0.04654 Eigenvalues --- 0.04894 0.04896 0.05434 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07629 0.07639 0.07711 Eigenvalues --- 0.07765 0.11671 0.11677 0.11680 0.11687 Eigenvalues --- 0.15632 0.15985 0.15991 0.15992 0.15997 Eigenvalues --- 0.16007 0.21854 0.21940 0.21943 0.27432 Eigenvalues --- 0.28474 0.28519 0.28563 0.28584 0.34616 Eigenvalues --- 0.34786 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34817 0.34823 0.34830 0.50139 Eigenvectors required to have negative eigenvalues: D24 D21 D27 D23 D20 1 -0.25770 -0.25718 -0.25617 -0.25304 -0.25252 D22 D19 D26 D25 D12 1 -0.25246 -0.25194 -0.25151 -0.25093 -0.18729 RFO step: Lambda0=1.681682054D-03 Lambda=-1.89291212D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12804876 RMS(Int)= 0.03093909 Iteration 2 RMS(Cart)= 0.05841257 RMS(Int)= 0.00159765 Iteration 3 RMS(Cart)= 0.00228043 RMS(Int)= 0.00001693 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00001685 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89797 0.00130 0.00000 0.00447 0.00447 2.90245 R2 2.90565 -0.00187 0.00000 -0.01521 -0.01521 2.89045 R3 2.07274 0.00011 0.00000 0.00041 0.00041 2.07315 R4 2.07054 0.00004 0.00000 0.00087 0.00087 2.07141 R5 2.90617 0.00100 0.00000 0.00846 0.00846 2.91463 R6 2.07254 -0.00019 0.00000 -0.00157 -0.00157 2.07097 R7 2.07010 -0.00034 0.00000 -0.00119 -0.00119 2.06892 R8 2.89074 0.00017 0.00000 -0.00221 -0.00221 2.88853 R9 2.07034 -0.00029 0.00000 -0.00023 -0.00023 2.07011 R10 2.06768 0.00008 0.00000 0.00032 0.00032 2.06800 R11 2.06504 0.00006 0.00000 0.00052 0.00052 2.06556 R12 2.06627 0.00000 0.00000 0.00045 0.00045 2.06672 R13 2.06742 -0.00001 0.00000 -0.00011 -0.00011 2.06731 R14 2.89168 0.00000 0.00000 -0.00213 -0.00213 2.88955 R15 2.07094 -0.00010 0.00000 0.00055 0.00055 2.07150 R16 2.06771 0.00029 0.00000 0.00140 0.00140 2.06911 R17 2.06496 -0.00003 0.00000 -0.00028 -0.00028 2.06467 R18 2.06727 -0.00005 0.00000 -0.00001 -0.00001 2.06727 R19 2.06635 0.00002 0.00000 0.00043 0.00043 2.06678 A1 1.99806 -0.00010 0.00000 -0.00765 -0.00764 1.99042 A2 1.90192 0.00034 0.00000 0.00555 0.00549 1.90741 A3 1.90095 0.00048 0.00000 0.01237 0.01234 1.91329 A4 1.90701 -0.00028 0.00000 -0.00582 -0.00582 1.90120 A5 1.89865 -0.00025 0.00000 -0.00673 -0.00669 1.89195 A6 1.85163 -0.00020 0.00000 0.00311 0.00303 1.85466 A7 1.99617 0.00010 0.00000 -0.00633 -0.00633 1.98984 A8 1.90109 0.00032 0.00000 0.00559 0.00560 1.90668 A9 1.89883 -0.00008 0.00000 -0.00268 -0.00267 1.89616 A10 1.91105 -0.00027 0.00000 0.00190 0.00191 1.91296 A11 1.89814 0.00018 0.00000 0.00458 0.00457 1.90270 A12 1.85318 -0.00029 0.00000 -0.00292 -0.00292 1.85026 A13 1.97551 0.00061 0.00000 0.00737 0.00736 1.98287 A14 1.89991 0.00008 0.00000 0.00156 0.00156 1.90147 A15 1.91978 -0.00026 0.00000 -0.00027 -0.00026 1.91952 A16 1.90538 -0.00035 0.00000 -0.00405 -0.00407 1.90131 A17 1.90772 -0.00007 0.00000 -0.00259 -0.00260 1.90512 A18 1.85136 -0.00005 0.00000 -0.00268 -0.00269 1.84867 A19 1.94764 0.00004 0.00000 0.00060 0.00060 1.94824 A20 1.93770 -0.00006 0.00000 -0.00172 -0.00172 1.93598 A21 1.93974 0.00017 0.00000 0.00247 0.00247 1.94221 A22 1.88112 -0.00000 0.00000 -0.00081 -0.00081 1.88030 A23 1.87830 -0.00010 0.00000 -0.00026 -0.00026 1.87804 A24 1.87628 -0.00007 0.00000 -0.00036 -0.00036 1.87592 A25 1.97199 -0.00019 0.00000 -0.00274 -0.00274 1.96924 A26 1.90558 -0.00007 0.00000 -0.00867 -0.00867 1.89691 A27 1.91958 -0.00013 0.00000 -0.00266 -0.00266 1.91692 A28 1.91081 0.00013 0.00000 0.00280 0.00276 1.91357 A29 1.89903 0.00035 0.00000 0.00940 0.00939 1.90842 A30 1.85307 -0.00008 0.00000 0.00226 0.00222 1.85529 A31 1.94599 -0.00001 0.00000 -0.00076 -0.00076 1.94523 A32 1.94056 -0.00001 0.00000 -0.00004 -0.00004 1.94052 A33 1.93870 0.00018 0.00000 0.00354 0.00354 1.94225 A34 1.87801 0.00000 0.00000 -0.00025 -0.00025 1.87777 A35 1.88122 -0.00010 0.00000 -0.00189 -0.00189 1.87933 A36 1.87630 -0.00008 0.00000 -0.00078 -0.00078 1.87552 D1 -1.30587 0.00041 0.00000 -0.04314 -0.04314 -1.34901 D2 0.83849 0.00037 0.00000 -0.04085 -0.04085 0.79764 D3 2.85140 0.00016 0.00000 -0.04275 -0.04276 2.80864 D4 0.83519 0.00023 0.00000 -0.05186 -0.05189 0.78331 D5 2.97956 0.00020 0.00000 -0.04957 -0.04960 2.92996 D6 -1.29072 -0.00001 0.00000 -0.05147 -0.05151 -1.34223 D7 2.84785 0.00044 0.00000 -0.03844 -0.03840 2.80945 D8 -1.29097 0.00040 0.00000 -0.03615 -0.03611 -1.32708 D9 0.72194 0.00019 0.00000 -0.03805 -0.03802 0.68392 D10 -2.91232 -0.00049 0.00000 -0.29312 -0.29313 3.07774 D11 -0.78159 -0.00051 0.00000 -0.29762 -0.29762 -1.07921 D12 1.24516 -0.00072 0.00000 -0.30140 -0.30139 0.94377 D13 1.23256 -0.00066 0.00000 -0.29053 -0.29055 0.94201 D14 -2.91989 -0.00067 0.00000 -0.29504 -0.29504 3.06825 D15 -0.89314 -0.00089 0.00000 -0.29881 -0.29881 -1.19196 D16 -0.78161 -0.00013 0.00000 -0.28739 -0.28739 -1.06900 D17 1.34913 -0.00015 0.00000 -0.29190 -0.29188 1.05724 D18 -2.90731 -0.00036 0.00000 -0.29567 -0.29565 3.08022 D19 2.68815 0.00091 0.00000 -0.02507 -0.02507 2.66308 D20 -1.47295 0.00092 0.00000 -0.02423 -0.02423 -1.49717 D21 0.54861 0.00076 0.00000 -0.02671 -0.02671 0.52190 D22 0.54919 0.00062 0.00000 -0.02934 -0.02934 0.51986 D23 2.67128 0.00064 0.00000 -0.02850 -0.02849 2.64279 D24 -1.59035 0.00048 0.00000 -0.03098 -0.03098 -1.62133 D25 -1.46874 0.00101 0.00000 -0.02944 -0.02944 -1.49818 D26 0.65335 0.00103 0.00000 -0.02860 -0.02860 0.62475 D27 2.67490 0.00086 0.00000 -0.03108 -0.03109 2.64381 D28 3.09376 0.00010 0.00000 0.02167 0.02167 3.11543 D29 -1.09050 0.00009 0.00000 0.01987 0.01987 -1.07063 D30 0.99702 0.00008 0.00000 0.01991 0.01991 1.01693 D31 0.97475 -0.00016 0.00000 0.01765 0.01766 0.99241 D32 3.07367 -0.00017 0.00000 0.01585 0.01586 3.08953 D33 -1.12199 -0.00018 0.00000 0.01589 0.01590 -1.10609 D34 -1.04319 0.00013 0.00000 0.02454 0.02453 -1.01866 D35 1.05573 0.00012 0.00000 0.02274 0.02274 1.07847 D36 -3.13993 0.00011 0.00000 0.02278 0.02277 -3.11716 D37 -3.07544 -0.00015 0.00000 -0.04481 -0.04481 -3.12025 D38 -0.97963 -0.00016 0.00000 -0.04566 -0.04567 -1.02529 D39 1.10913 -0.00014 0.00000 -0.04431 -0.04432 1.06481 D40 1.07995 -0.00002 0.00000 -0.03385 -0.03383 1.04612 D41 -3.10742 -0.00003 0.00000 -0.03470 -0.03468 3.14108 D42 -1.01867 -0.00001 0.00000 -0.03335 -0.03333 -1.05200 D43 -0.93821 -0.00019 0.00000 -0.04330 -0.04331 -0.98152 D44 1.15760 -0.00020 0.00000 -0.04415 -0.04416 1.11344 D45 -3.03683 -0.00018 0.00000 -0.04280 -0.04281 -3.07964 Item Value Threshold Converged? Maximum Force 0.001867 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.695676 0.001800 NO RMS Displacement 0.181569 0.001200 NO Predicted change in Energy=-5.211935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210053 -0.260646 0.012040 2 6 0 0.113571 0.018522 1.519279 3 6 0 1.217389 -0.660866 2.355269 4 6 0 1.548427 0.080651 3.650263 5 1 0 2.314420 -0.441800 4.229102 6 1 0 1.919071 1.087838 3.439808 7 1 0 0.664497 0.182082 4.286785 8 1 0 0.901062 -1.680603 2.600418 9 1 0 2.128437 -0.764598 1.757932 10 1 0 0.137933 1.101024 1.688428 11 1 0 -0.864175 -0.320984 1.876190 12 6 0 1.290299 0.551480 -0.704251 13 6 0 1.422596 0.188069 -2.183618 14 1 0 2.213884 0.765351 -2.667702 15 1 0 1.661835 -0.871841 -2.310442 16 1 0 0.491977 0.381427 -2.724658 17 1 0 1.051411 1.616848 -0.606514 18 1 0 2.255084 0.406022 -0.207365 19 1 0 0.403633 -1.328723 -0.146990 20 1 0 -0.754442 -0.049254 -0.463975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535908 0.000000 3 C 2.581787 1.542355 0.000000 4 C 3.891580 2.569779 1.528543 0.000000 5 H 4.716439 3.521189 2.182365 1.093049 0.000000 6 H 4.060634 2.844591 2.174063 1.093661 1.766091 7 H 4.321571 2.826545 2.178762 1.093975 1.764881 8 H 3.032074 2.162412 1.095456 2.150179 2.486931 9 H 2.642405 2.174837 1.094341 2.152156 2.499094 10 H 2.160931 1.095909 2.171211 2.622871 3.684078 11 H 2.152363 1.094823 2.162856 3.021472 3.956547 12 C 1.529559 2.571540 3.291772 4.387494 5.135504 13 C 2.548042 3.931124 4.622152 5.836226 6.505003 14 H 3.499860 4.743404 5.315763 6.389705 7.002373 15 H 2.806270 4.225710 4.691577 6.037392 6.586079 16 H 2.825111 4.276201 5.236244 6.468861 7.235591 17 H 2.148366 2.820140 3.740012 4.552700 5.405221 18 H 2.162114 2.778045 2.963470 3.935292 4.517141 19 H 1.097066 2.162327 2.714688 4.209040 4.856740 20 H 1.096142 2.165950 3.494327 4.716676 5.621119 6 7 8 9 10 6 H 0.000000 7 H 1.764007 0.000000 8 H 3.066787 2.523765 0.000000 9 H 2.510790 3.071551 1.747941 0.000000 10 H 2.497991 2.805920 3.025152 2.729008 0.000000 11 H 3.489433 2.898427 2.342890 3.027624 1.749739 12 C 4.225667 5.043662 4.006811 2.914941 2.711984 13 C 5.716554 6.514665 5.162454 4.116017 4.180500 14 H 6.123120 7.148825 5.954770 4.683405 4.837160 15 H 6.080451 6.754912 5.034820 4.096447 4.712264 16 H 6.366809 7.016397 5.725011 4.907645 4.485364 17 H 4.171979 5.113965 4.602195 3.524468 2.523346 18 H 3.725540 4.772578 3.751136 2.291022 2.925643 19 H 4.582733 4.691369 2.814162 2.630953 3.056637 20 H 4.866228 4.963530 3.846101 3.709390 2.598521 11 12 13 14 15 11 H 0.000000 12 C 3.472986 0.000000 13 C 4.687270 1.529083 0.000000 14 H 5.594777 2.180342 1.092579 0.000000 15 H 4.920575 2.178010 1.093950 1.764310 0.000000 16 H 4.847714 2.179054 1.093693 1.765107 1.763752 17 H 3.686256 1.096188 2.160195 2.514933 3.077265 18 H 3.820932 1.094927 2.155485 2.486780 2.531366 19 H 2.591551 2.152180 2.736201 3.743814 2.544079 20 H 2.358443 2.144662 2.784419 3.785624 3.150314 16 17 18 19 20 16 H 0.000000 17 H 2.515107 0.000000 18 H 3.073421 1.753353 0.000000 19 H 3.094639 3.050765 2.537885 0.000000 20 H 2.617199 2.461162 3.054566 1.754610 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745842 -0.822469 0.114678 2 6 0 -0.733819 -0.832804 -0.297037 3 6 0 -1.630857 0.080937 0.562766 4 6 0 -2.866557 0.595603 -0.175208 5 1 0 -3.491774 1.217271 0.470848 6 1 0 -2.581014 1.198045 -1.042170 7 1 0 -3.484895 -0.230561 -0.538378 8 1 0 -1.952477 -0.471525 1.452356 9 1 0 -1.052014 0.933240 0.931684 10 1 0 -0.817548 -0.544034 -1.350896 11 1 0 -1.107221 -1.860100 -0.234811 12 6 0 1.513705 0.415599 -0.351286 13 6 0 2.958625 0.440454 0.148399 14 1 0 3.479229 1.343476 -0.179091 15 1 0 2.999490 0.413274 1.241248 16 1 0 3.521814 -0.420582 -0.222543 17 1 0 1.502261 0.444153 -1.447043 18 1 0 0.997979 1.320981 -0.014870 19 1 0 0.818595 -0.896248 1.206840 20 1 0 1.245944 -1.711312 -0.287047 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4418353 1.3566393 1.2809544 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.4251777936 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.33D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998752 0.049928 0.001223 -0.000067 Ang= 5.73 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.155578342 A.U. after 10 cycles NFock= 10 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244999 -0.000318533 0.000480716 2 6 0.000160657 -0.001966449 -0.000096264 3 6 -0.001271235 -0.000062168 0.000084040 4 6 -0.000524192 0.000327294 0.000699167 5 1 -0.000163115 -0.000090246 -0.000112910 6 1 -0.000001050 0.000011927 0.000200582 7 1 0.000013437 0.000064867 -0.000004549 8 1 0.000629559 -0.000268233 -0.001371823 9 1 0.000216036 0.000940963 -0.000028075 10 1 0.000415532 0.000363678 -0.000697112 11 1 0.000316310 0.000930299 0.001452182 12 6 -0.000027912 -0.000013816 -0.000518828 13 6 0.000652824 0.000404669 -0.000440113 14 1 -0.000096018 0.000165247 -0.000254371 15 1 0.000056298 0.000156418 0.000166723 16 1 -0.000077250 -0.000049424 0.000108208 17 1 0.000771922 -0.000023182 -0.000156938 18 1 0.000171299 0.000171513 -0.000129143 19 1 -0.001056569 -0.000308401 0.000200193 20 1 0.000058467 -0.000436421 0.000418317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966449 RMS 0.000541299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002033737 RMS 0.000430349 Search for a saddle point. Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00198 0.00255 0.00271 0.00314 Eigenvalues --- 0.03786 0.03835 0.03836 0.03840 0.04654 Eigenvalues --- 0.04894 0.04897 0.05434 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07635 0.07651 0.07714 Eigenvalues --- 0.07764 0.11676 0.11677 0.11682 0.11689 Eigenvalues --- 0.15631 0.15984 0.15991 0.15992 0.15998 Eigenvalues --- 0.16007 0.21853 0.21942 0.21948 0.27432 Eigenvalues --- 0.28496 0.28519 0.28563 0.28596 0.34616 Eigenvalues --- 0.34786 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34817 0.34824 0.34830 0.50141 Eigenvectors required to have negative eigenvalues: D21 D24 D19 D27 D20 1 -0.28004 -0.27776 -0.27316 -0.27182 -0.27178 D22 D23 D25 D26 D9 1 -0.27088 -0.26951 -0.26494 -0.26356 -0.14452 RFO step: Lambda0=2.744385746D-03 Lambda=-4.76672939D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11576686 RMS(Int)= 0.00800233 Iteration 2 RMS(Cart)= 0.00975552 RMS(Int)= 0.00004244 Iteration 3 RMS(Cart)= 0.00005646 RMS(Int)= 0.00000883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90245 0.00018 0.00000 -0.00122 -0.00122 2.90123 R2 2.89045 0.00203 0.00000 0.00615 0.00615 2.89660 R3 2.07315 0.00009 0.00000 0.00072 0.00072 2.07387 R4 2.07141 -0.00032 0.00000 -0.00091 -0.00091 2.07050 R5 2.91463 -0.00149 0.00000 -0.00477 -0.00477 2.90986 R6 2.07097 0.00026 0.00000 0.00076 0.00076 2.07173 R7 2.06892 -0.00010 0.00000 -0.00062 -0.00062 2.06830 R8 2.88853 0.00067 0.00000 0.00157 0.00157 2.89009 R9 2.07011 -0.00024 0.00000 -0.00085 -0.00085 2.06926 R10 2.06800 0.00011 0.00000 0.00103 0.00103 2.06903 R11 2.06556 -0.00013 0.00000 -0.00035 -0.00035 2.06521 R12 2.06672 -0.00003 0.00000 0.00012 0.00012 2.06684 R13 2.06731 -0.00001 0.00000 0.00004 0.00004 2.06735 R14 2.88955 0.00029 0.00000 0.00002 0.00002 2.88957 R15 2.07150 -0.00020 0.00000 -0.00047 -0.00047 2.07103 R16 2.06911 0.00007 0.00000 0.00100 0.00100 2.07011 R17 2.06467 0.00013 0.00000 0.00049 0.00049 2.06516 R18 2.06727 -0.00016 0.00000 -0.00056 -0.00056 2.06671 R19 2.06678 0.00000 0.00000 0.00023 0.00023 2.06701 A1 1.99042 0.00030 0.00000 -0.00520 -0.00518 1.98523 A2 1.90741 -0.00027 0.00000 -0.00252 -0.00251 1.90491 A3 1.91329 -0.00046 0.00000 -0.00179 -0.00178 1.91150 A4 1.90120 0.00034 0.00000 0.00863 0.00862 1.90982 A5 1.89195 0.00032 0.00000 0.00633 0.00632 1.89827 A6 1.85466 -0.00026 0.00000 -0.00543 -0.00547 1.84919 A7 1.98984 0.00042 0.00000 -0.00593 -0.00593 1.98391 A8 1.90668 -0.00015 0.00000 0.00005 0.00003 1.90671 A9 1.89616 0.00043 0.00000 0.01167 0.01167 1.90783 A10 1.91296 -0.00018 0.00000 -0.00219 -0.00221 1.91076 A11 1.90270 -0.00047 0.00000 -0.00066 -0.00065 1.90205 A12 1.85026 -0.00007 0.00000 -0.00262 -0.00263 1.84763 A13 1.98287 -0.00044 0.00000 0.00111 0.00111 1.98398 A14 1.90147 0.00002 0.00000 -0.00249 -0.00250 1.89897 A15 1.91952 -0.00012 0.00000 -0.00493 -0.00494 1.91458 A16 1.90131 0.00033 0.00000 0.00418 0.00418 1.90549 A17 1.90512 0.00039 0.00000 0.00453 0.00453 1.90964 A18 1.84867 -0.00016 0.00000 -0.00259 -0.00262 1.84605 A19 1.94824 -0.00026 0.00000 -0.00242 -0.00242 1.94583 A20 1.93598 0.00033 0.00000 0.00293 0.00293 1.93891 A21 1.94221 0.00002 0.00000 0.00049 0.00049 1.94270 A22 1.88030 -0.00000 0.00000 0.00048 0.00048 1.88078 A23 1.87804 0.00005 0.00000 -0.00060 -0.00060 1.87744 A24 1.87592 -0.00015 0.00000 -0.00093 -0.00094 1.87498 A25 1.96924 0.00098 0.00000 0.00856 0.00855 1.97779 A26 1.89691 0.00007 0.00000 0.00049 0.00051 1.89742 A27 1.91692 -0.00014 0.00000 0.00143 0.00142 1.91833 A28 1.91357 -0.00059 0.00000 -0.00541 -0.00542 1.90815 A29 1.90842 -0.00034 0.00000 -0.00041 -0.00045 1.90797 A30 1.85529 -0.00004 0.00000 -0.00553 -0.00554 1.84975 A31 1.94523 0.00031 0.00000 0.00288 0.00288 1.94811 A32 1.94052 -0.00021 0.00000 -0.00174 -0.00174 1.93878 A33 1.94225 -0.00019 0.00000 -0.00117 -0.00117 1.94107 A34 1.87777 0.00003 0.00000 0.00113 0.00113 1.87890 A35 1.87933 -0.00007 0.00000 -0.00139 -0.00138 1.87794 A36 1.87552 0.00014 0.00000 0.00028 0.00028 1.87580 D1 -1.34901 0.00016 0.00000 -0.08276 -0.08277 -1.43178 D2 0.79764 0.00010 0.00000 -0.08976 -0.08976 0.70788 D3 2.80864 0.00016 0.00000 -0.08648 -0.08647 2.72216 D4 0.78331 0.00060 0.00000 -0.07706 -0.07706 0.70624 D5 2.92996 0.00055 0.00000 -0.08405 -0.08405 2.84591 D6 -1.34223 0.00061 0.00000 -0.08078 -0.08077 -1.42300 D7 2.80945 -0.00012 0.00000 -0.08603 -0.08603 2.72342 D8 -1.32708 -0.00018 0.00000 -0.09302 -0.09302 -1.42010 D9 0.68392 -0.00011 0.00000 -0.08974 -0.08974 0.59418 D10 3.07774 0.00024 0.00000 -0.12896 -0.12896 2.94878 D11 -1.07921 0.00019 0.00000 -0.12984 -0.12983 -1.20904 D12 0.94377 0.00010 0.00000 -0.13539 -0.13540 0.80838 D13 0.94201 0.00013 0.00000 -0.12856 -0.12854 0.81347 D14 3.06825 0.00008 0.00000 -0.12944 -0.12942 2.93883 D15 -1.19196 -0.00001 0.00000 -0.13499 -0.13499 -1.32694 D16 -1.06900 0.00008 0.00000 -0.13010 -0.13011 -1.19911 D17 1.05724 0.00003 0.00000 -0.13098 -0.13099 0.92625 D18 3.08022 -0.00006 0.00000 -0.13653 -0.13655 2.94367 D19 2.66308 0.00056 0.00000 -0.04869 -0.04869 2.61439 D20 -1.49717 0.00070 0.00000 -0.04439 -0.04440 -1.54157 D21 0.52190 0.00046 0.00000 -0.05167 -0.05166 0.47024 D22 0.51986 0.00060 0.00000 -0.04289 -0.04289 0.47696 D23 2.64279 0.00074 0.00000 -0.03859 -0.03860 2.60419 D24 -1.62133 0.00050 0.00000 -0.04586 -0.04586 -1.66719 D25 -1.49818 0.00105 0.00000 -0.03817 -0.03817 -1.53635 D26 0.62475 0.00120 0.00000 -0.03387 -0.03388 0.59087 D27 2.64381 0.00095 0.00000 -0.04114 -0.04114 2.60268 D28 3.11543 -0.00003 0.00000 -0.02448 -0.02448 3.09095 D29 -1.07063 0.00002 0.00000 -0.02351 -0.02351 -1.09414 D30 1.01693 0.00007 0.00000 -0.02241 -0.02241 0.99452 D31 0.99241 -0.00001 0.00000 -0.02506 -0.02506 0.96734 D32 3.08953 0.00005 0.00000 -0.02409 -0.02409 3.06544 D33 -1.10609 0.00009 0.00000 -0.02299 -0.02299 -1.12908 D34 -1.01866 -0.00021 0.00000 -0.02672 -0.02672 -1.04538 D35 1.07847 -0.00016 0.00000 -0.02574 -0.02575 1.05272 D36 -3.11716 -0.00011 0.00000 -0.02465 -0.02465 3.14138 D37 -3.12025 -0.00010 0.00000 -0.09376 -0.09376 3.06917 D38 -1.02529 0.00000 0.00000 -0.09156 -0.09157 -1.11686 D39 1.06481 -0.00008 0.00000 -0.09315 -0.09316 0.97166 D40 1.04612 -0.00043 0.00000 -0.09631 -0.09630 0.94982 D41 3.14108 -0.00034 0.00000 -0.09411 -0.09410 3.04698 D42 -1.05200 -0.00042 0.00000 -0.09570 -0.09569 -1.14769 D43 -0.98152 0.00015 0.00000 -0.08635 -0.08635 -1.06788 D44 1.11344 0.00024 0.00000 -0.08415 -0.08416 1.02928 D45 -3.07964 0.00016 0.00000 -0.08575 -0.08575 3.11779 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.486591 0.001800 NO RMS Displacement 0.117632 0.001200 NO Predicted change in Energy= 6.634220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179217 -0.233357 0.017560 2 6 0 0.100066 0.039088 1.526382 3 6 0 1.174211 -0.700326 2.345259 4 6 0 1.600029 0.042705 3.612366 5 1 0 2.324183 -0.535790 4.191412 6 1 0 2.059821 1.004729 3.368768 7 1 0 0.743171 0.244200 4.261994 8 1 0 0.790733 -1.688634 2.619539 9 1 0 2.053136 -0.885411 1.719155 10 1 0 0.183363 1.117756 1.703692 11 1 0 -0.889457 -0.249090 1.894787 12 6 0 1.222656 0.621741 -0.710150 13 6 0 1.485535 0.164546 -2.145420 14 1 0 2.177523 0.834945 -2.661179 15 1 0 1.919328 -0.839201 -2.165372 16 1 0 0.559610 0.133831 -2.726924 17 1 0 0.880507 1.662874 -0.718005 18 1 0 2.164280 0.617898 -0.150370 19 1 0 0.400340 -1.295906 -0.145167 20 1 0 -0.801290 -0.056598 -0.438328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535264 0.000000 3 C 2.574152 1.539832 0.000000 4 C 3.875249 2.569287 1.529372 0.000000 5 H 4.702488 3.518462 2.181236 1.092863 0.000000 6 H 4.037342 2.857882 2.176945 1.093726 1.766303 7 H 4.308286 2.817664 2.179862 1.093994 1.764360 8 H 3.043367 2.158018 1.095006 2.153648 2.480182 9 H 2.613843 2.169411 1.094885 2.156607 2.511526 10 H 2.160687 1.096313 2.167674 2.608776 3.675061 11 H 2.160160 1.094497 2.159922 3.038546 3.960324 12 C 1.532814 2.569391 3.329524 4.377424 5.155439 13 C 2.557982 3.926499 4.583789 5.760213 6.430338 14 H 3.508581 4.741823 5.331802 6.349686 6.989881 15 H 2.856610 4.208343 4.573869 5.853372 6.376886 16 H 2.794945 4.279108 5.176929 6.424747 7.171157 17 H 2.151407 2.878027 3.880021 4.679185 5.569623 18 H 2.166405 2.721672 2.991006 3.848039 4.495291 19 H 1.097446 2.160197 2.675035 4.165356 4.804672 20 H 1.095660 2.163720 3.473521 4.710024 5.606488 6 7 8 9 10 6 H 0.000000 7 H 1.763469 0.000000 8 H 3.070201 2.536882 0.000000 9 H 2.508764 3.075397 1.746288 0.000000 10 H 2.511244 2.760687 3.013885 2.740250 0.000000 11 H 3.527452 2.917616 2.328217 3.015726 1.748064 12 C 4.181519 5.009457 4.075687 2.977033 2.674471 13 C 5.607315 6.450768 5.159638 4.044689 4.173718 14 H 6.033485 7.094835 6.014784 4.707698 4.807157 15 H 5.834940 6.623303 4.989052 3.887105 4.670430 16 H 6.337709 6.992200 5.653271 4.799697 4.554122 17 H 4.304143 5.179950 4.730736 3.715987 2.578329 18 H 3.541876 4.650609 3.857346 2.401543 2.758883 19 H 4.516031 4.681082 2.819618 2.525062 3.048135 20 H 4.879176 4.956700 3.814268 3.672794 2.633800 11 12 13 14 15 11 H 0.000000 12 C 3.464832 0.000000 13 C 4.704779 1.529095 0.000000 14 H 5.598064 2.182600 1.092836 0.000000 15 H 4.972161 2.176551 1.093655 1.765009 0.000000 16 H 4.858665 2.178316 1.093814 1.764519 1.763793 17 H 3.689858 1.095940 2.156052 2.478638 3.071547 18 H 3.776194 1.095457 2.155562 2.520208 2.498674 19 H 2.630744 2.161661 2.703993 3.745560 2.568488 20 H 2.342702 2.151834 2.862278 3.822204 3.316159 16 17 18 19 20 16 H 0.000000 17 H 2.544937 0.000000 18 H 3.073747 1.749931 0.000000 19 H 2.955501 3.051734 2.602721 0.000000 20 H 2.669453 2.421414 3.054910 1.750927 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738584 -0.840718 0.121702 2 6 0 -0.739174 -0.846295 -0.294517 3 6 0 -1.629873 0.059696 0.575493 4 6 0 -2.829178 0.643119 -0.173014 5 1 0 -3.463676 1.237612 0.489058 6 1 0 -2.504605 1.289703 -0.993270 7 1 0 -3.450927 -0.146731 -0.604740 8 1 0 -1.987999 -0.517364 1.434437 9 1 0 -1.030276 0.874774 0.993709 10 1 0 -0.820205 -0.539556 -1.343920 11 1 0 -1.123409 -1.870232 -0.251631 12 6 0 1.530817 0.349726 -0.430318 13 6 0 2.917268 0.497518 0.197411 14 1 0 3.484906 1.308060 -0.266377 15 1 0 2.843868 0.713753 1.266961 16 1 0 3.501555 -0.420580 0.087256 17 1 0 1.634470 0.230602 -1.514823 18 1 0 0.964949 1.275801 -0.281308 19 1 0 0.803942 -0.846168 1.217186 20 1 0 1.216742 -1.767950 -0.213079 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0197895 1.3746420 1.2964469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.5176997958 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.64D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.014187 0.002703 0.001288 Ang= 1.66 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.154786743 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001081080 -0.000587533 -0.000305880 2 6 -0.000183775 -0.000193404 0.000404535 3 6 -0.000234689 0.000217488 0.000472862 4 6 -0.000333044 -0.000471498 0.000604619 5 1 0.000060543 0.000062283 0.000077640 6 1 -0.000130327 -0.000106111 -0.000082838 7 1 -0.000057152 -0.000110516 -0.000076346 8 1 0.000749901 -0.000497728 -0.000809455 9 1 0.000660682 0.001148980 0.000406957 10 1 0.000106611 0.000208657 -0.000901157 11 1 0.000153207 0.000659747 0.000744759 12 6 0.000005933 0.000172458 -0.000448783 13 6 -0.000018635 -0.000112343 -0.000331851 14 1 0.000053641 -0.000030691 0.000192076 15 1 -0.000200483 -0.000054802 -0.000083620 16 1 -0.000061554 0.000129385 -0.000030325 17 1 0.000282812 -0.000048040 0.000655339 18 1 0.000104693 -0.000485553 0.000004930 19 1 -0.000342605 0.000159661 0.000151162 20 1 0.000465319 -0.000060443 -0.000644625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148980 RMS 0.000412949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987222 RMS 0.000367465 Search for a saddle point. Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00154 0.00206 0.00255 0.00275 0.00326 Eigenvalues --- 0.03793 0.03835 0.03837 0.03840 0.04654 Eigenvalues --- 0.04894 0.04897 0.05434 0.05716 0.05716 Eigenvalues --- 0.05718 0.05719 0.07635 0.07671 0.07714 Eigenvalues --- 0.07765 0.11676 0.11679 0.11683 0.11694 Eigenvalues --- 0.15632 0.15984 0.15991 0.15992 0.16003 Eigenvalues --- 0.16007 0.21853 0.21946 0.21957 0.27446 Eigenvalues --- 0.28500 0.28519 0.28563 0.28602 0.34616 Eigenvalues --- 0.34787 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34818 0.34825 0.34830 0.50155 Eigenvectors required to have negative eigenvalues: D24 D21 D23 D22 D20 1 0.32415 0.32214 0.31807 0.31769 0.31606 D19 D27 D26 D25 D38 1 0.31568 0.31413 0.30806 0.30767 -0.07122 RFO step: Lambda0=3.227215901D-03 Lambda=-1.12952135D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14310783 RMS(Int)= 0.01047328 Iteration 2 RMS(Cart)= 0.01319485 RMS(Int)= 0.00008071 Iteration 3 RMS(Cart)= 0.00010648 RMS(Int)= 0.00000633 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90123 0.00095 0.00000 0.00452 0.00452 2.90575 R2 2.89660 -0.00010 0.00000 0.00032 0.00032 2.89692 R3 2.07387 -0.00025 0.00000 -0.00003 -0.00003 2.07384 R4 2.07050 -0.00016 0.00000 -0.00083 -0.00083 2.06967 R5 2.90986 0.00070 0.00000 0.00389 0.00389 2.91375 R6 2.07173 0.00007 0.00000 0.00001 0.00001 2.07174 R7 2.06830 -0.00006 0.00000 -0.00117 -0.00117 2.06713 R8 2.89009 0.00000 0.00000 0.00239 0.00239 2.89248 R9 2.06926 -0.00002 0.00000 -0.00120 -0.00120 2.06806 R10 2.06903 0.00010 0.00000 -0.00062 -0.00062 2.06841 R11 2.06521 0.00005 0.00000 -0.00001 -0.00001 2.06521 R12 2.06684 -0.00013 0.00000 -0.00059 -0.00059 2.06625 R13 2.06735 -0.00002 0.00000 0.00009 0.00009 2.06744 R14 2.88957 0.00022 0.00000 0.00244 0.00244 2.89201 R15 2.07103 -0.00014 0.00000 -0.00106 -0.00106 2.06997 R16 2.07011 0.00009 0.00000 -0.00033 -0.00033 2.06978 R17 2.06516 -0.00008 0.00000 -0.00014 -0.00014 2.06502 R18 2.06671 -0.00003 0.00000 -0.00011 -0.00011 2.06660 R19 2.06701 0.00006 0.00000 -0.00046 -0.00046 2.06655 A1 1.98523 -0.00023 0.00000 0.00785 0.00785 1.99308 A2 1.90491 0.00028 0.00000 0.00252 0.00253 1.90744 A3 1.91150 0.00023 0.00000 0.00053 0.00053 1.91203 A4 1.90982 -0.00021 0.00000 -0.00611 -0.00612 1.90370 A5 1.89827 0.00009 0.00000 -0.00131 -0.00133 1.89694 A6 1.84919 -0.00015 0.00000 -0.00437 -0.00439 1.84480 A7 1.98391 0.00072 0.00000 0.00996 0.00995 1.99386 A8 1.90671 -0.00013 0.00000 0.00027 0.00027 1.90698 A9 1.90783 -0.00038 0.00000 -0.00436 -0.00438 1.90345 A10 1.91076 -0.00039 0.00000 -0.00367 -0.00368 1.90708 A11 1.90205 0.00012 0.00000 0.00181 0.00181 1.90386 A12 1.84763 0.00002 0.00000 -0.00509 -0.00510 1.84254 A13 1.98398 0.00001 0.00000 -0.00003 -0.00003 1.98395 A14 1.89897 0.00032 0.00000 0.00379 0.00379 1.90276 A15 1.91458 -0.00002 0.00000 0.00097 0.00097 1.91554 A16 1.90549 -0.00024 0.00000 -0.00346 -0.00346 1.90203 A17 1.90964 -0.00007 0.00000 0.00122 0.00122 1.91087 A18 1.84605 -0.00000 0.00000 -0.00272 -0.00272 1.84333 A19 1.94583 0.00022 0.00000 0.00084 0.00084 1.94667 A20 1.93891 -0.00016 0.00000 -0.00102 -0.00102 1.93789 A21 1.94270 -0.00020 0.00000 -0.00091 -0.00091 1.94179 A22 1.88078 0.00001 0.00000 0.00144 0.00144 1.88223 A23 1.87744 0.00001 0.00000 -0.00031 -0.00031 1.87712 A24 1.87498 0.00014 0.00000 0.00002 0.00002 1.87500 A25 1.97779 0.00002 0.00000 -0.00311 -0.00312 1.97468 A26 1.89742 0.00006 0.00000 0.00370 0.00371 1.90112 A27 1.91833 -0.00033 0.00000 -0.00152 -0.00152 1.91681 A28 1.90815 0.00008 0.00000 0.00194 0.00194 1.91009 A29 1.90797 0.00019 0.00000 -0.00042 -0.00043 1.90754 A30 1.84975 -0.00002 0.00000 -0.00036 -0.00036 1.84939 A31 1.94811 -0.00021 0.00000 -0.00141 -0.00141 1.94670 A32 1.93878 0.00016 0.00000 0.00088 0.00088 1.93966 A33 1.94107 -0.00006 0.00000 -0.00109 -0.00109 1.93998 A34 1.87890 0.00006 0.00000 0.00008 0.00008 1.87898 A35 1.87794 0.00011 0.00000 0.00135 0.00135 1.87929 A36 1.87580 -0.00004 0.00000 0.00029 0.00029 1.87609 D1 -1.43178 0.00074 0.00000 0.05106 0.05105 -1.38073 D2 0.70788 0.00065 0.00000 0.05344 0.05344 0.76132 D3 2.72216 0.00038 0.00000 0.04509 0.04510 2.76726 D4 0.70624 0.00052 0.00000 0.05047 0.05046 0.75671 D5 2.84591 0.00042 0.00000 0.05284 0.05285 2.89876 D6 -1.42300 0.00016 0.00000 0.04450 0.04451 -1.37848 D7 2.72342 0.00062 0.00000 0.04693 0.04692 2.77034 D8 -1.42010 0.00052 0.00000 0.04931 0.04930 -1.37080 D9 0.59418 0.00026 0.00000 0.04097 0.04097 0.63515 D10 2.94878 0.00027 0.00000 0.17244 0.17243 3.12122 D11 -1.20904 0.00042 0.00000 0.17550 0.17549 -1.03355 D12 0.80838 0.00025 0.00000 0.17632 0.17631 0.98468 D13 0.81347 0.00023 0.00000 0.16826 0.16827 0.98174 D14 2.93883 0.00038 0.00000 0.17132 0.17133 3.11016 D15 -1.32694 0.00021 0.00000 0.17213 0.17214 -1.15480 D16 -1.19911 0.00047 0.00000 0.17750 0.17750 -1.02161 D17 0.92625 0.00063 0.00000 0.18056 0.18056 1.10681 D18 2.94367 0.00045 0.00000 0.18138 0.18137 3.12504 D19 2.61439 0.00081 0.00000 -0.15101 -0.15102 2.46337 D20 -1.54157 0.00074 0.00000 -0.15270 -0.15271 -1.69428 D21 0.47024 0.00091 0.00000 -0.15331 -0.15332 0.31692 D22 0.47696 0.00076 0.00000 -0.15559 -0.15558 0.32138 D23 2.60419 0.00070 0.00000 -0.15728 -0.15728 2.44691 D24 -1.66719 0.00086 0.00000 -0.15789 -0.15789 -1.82508 D25 -1.53635 0.00089 0.00000 -0.14850 -0.14849 -1.68485 D26 0.59087 0.00082 0.00000 -0.15020 -0.15019 0.44068 D27 2.60268 0.00099 0.00000 -0.15080 -0.15080 2.45188 D28 3.09095 0.00013 0.00000 0.03158 0.03158 3.12253 D29 -1.09414 0.00018 0.00000 0.03329 0.03329 -1.06085 D30 0.99452 0.00011 0.00000 0.03203 0.03203 1.02655 D31 0.96734 -0.00012 0.00000 0.02925 0.02925 0.99660 D32 3.06544 -0.00006 0.00000 0.03096 0.03096 3.09641 D33 -1.12908 -0.00014 0.00000 0.02970 0.02970 -1.09938 D34 -1.04538 0.00006 0.00000 0.03374 0.03374 -1.01164 D35 1.05272 0.00011 0.00000 0.03545 0.03545 1.08817 D36 3.14138 0.00004 0.00000 0.03419 0.03419 -3.10762 D37 3.06917 0.00020 0.00000 0.12677 0.12677 -3.08725 D38 -1.11686 0.00024 0.00000 0.12652 0.12652 -0.99034 D39 0.97166 0.00026 0.00000 0.12676 0.12675 1.09841 D40 0.94982 0.00006 0.00000 0.12273 0.12273 1.07255 D41 3.04698 0.00010 0.00000 0.12248 0.12248 -3.11373 D42 -1.14769 0.00011 0.00000 0.12272 0.12272 -1.02498 D43 -1.06788 -0.00007 0.00000 0.12232 0.12232 -0.94555 D44 1.02928 -0.00002 0.00000 0.12207 0.12207 1.15135 D45 3.11779 -0.00001 0.00000 0.12231 0.12231 -3.04308 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.664456 0.001800 NO RMS Displacement 0.144328 0.001200 NO Predicted change in Energy= 8.376186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222597 -0.308914 0.011283 2 6 0 0.063928 -0.049503 1.518571 3 6 0 1.139404 -0.724043 2.393657 4 6 0 1.607704 0.140074 3.567045 5 1 0 2.354306 -0.378122 4.174005 6 1 0 2.052958 1.074034 3.213461 7 1 0 0.773217 0.402932 4.223906 8 1 0 0.743039 -1.667225 2.782175 9 1 0 2.000296 -0.998440 1.775900 10 1 0 0.073433 1.031232 1.702521 11 1 0 -0.924238 -0.393034 1.838075 12 6 0 1.291749 0.556102 -0.665988 13 6 0 1.449198 0.258477 -2.158873 14 1 0 2.253854 0.849517 -2.603085 15 1 0 1.680375 -0.796896 -2.328297 16 1 0 0.529722 0.485446 -2.705634 17 1 0 1.033179 1.611806 -0.530000 18 1 0 2.255609 0.415151 -0.165245 19 1 0 0.461999 -1.367528 -0.151127 20 1 0 -0.735367 -0.141065 -0.492349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537657 0.000000 3 C 2.586228 1.541891 0.000000 4 C 3.842337 2.572047 1.530634 0.000000 5 H 4.677310 3.522094 2.182953 1.092860 0.000000 6 H 3.939126 2.844508 2.177094 1.093414 1.766978 7 H 4.307679 2.833129 2.180361 1.094042 1.764193 8 H 3.129491 2.162154 1.094370 2.151743 2.489008 9 H 2.597986 2.171686 1.094556 2.158366 2.502204 10 H 2.162991 1.096319 2.166785 2.573830 3.646491 11 H 2.158581 1.093877 2.162605 3.111956 4.025623 12 C 1.532982 2.578100 3.320152 4.265146 5.042552 13 C 2.556572 3.941754 4.667639 5.729335 6.428828 14 H 3.507547 4.753111 5.355887 6.244303 6.888116 15 H 2.799442 4.239091 4.753399 5.969778 6.550533 16 H 2.847274 4.283345 5.276111 6.373996 7.169678 17 H 2.153879 2.809989 3.743694 4.391111 5.275685 18 H 2.165310 2.802606 3.015237 3.798083 4.412268 19 H 1.097430 2.164150 2.710881 4.172566 4.823537 20 H 1.095223 2.165885 3.490510 4.695498 5.601529 6 7 8 9 10 6 H 0.000000 7 H 1.763268 0.000000 8 H 3.068615 2.522904 0.000000 9 H 2.522796 3.076085 1.743720 0.000000 10 H 2.490641 2.691067 2.982566 2.799599 0.000000 11 H 3.592725 3.034321 2.301022 2.987186 1.744206 12 C 3.987207 4.919695 4.139335 2.980177 2.705527 13 C 5.467324 6.420100 5.349855 4.167252 4.171360 14 H 5.824344 6.999966 6.133317 4.759700 4.829648 15 H 5.860911 6.722639 5.268111 4.121577 4.708695 16 H 6.140225 6.934307 5.898775 4.944557 4.465189 17 H 3.916970 4.912085 4.669768 3.614674 2.498465 18 H 3.448311 4.632739 3.912984 2.414843 2.937685 19 H 4.451160 4.729936 2.961936 2.493194 3.056312 20 H 4.794189 4.981447 3.903505 3.655666 2.616466 11 12 13 14 15 11 H 0.000000 12 C 3.475886 0.000000 13 C 4.693960 1.530385 0.000000 14 H 5.600723 2.182678 1.092760 0.000000 15 H 4.930087 2.178280 1.093598 1.764953 0.000000 16 H 4.850877 2.178493 1.093571 1.765133 1.763742 17 H 3.668602 1.095381 2.158193 2.523651 3.074829 18 H 3.844200 1.095279 2.156247 2.476236 2.545338 19 H 2.613085 2.157294 2.765773 3.760070 2.559322 20 H 2.351602 2.150672 2.776556 3.791030 3.104292 16 17 18 19 20 16 H 0.000000 17 H 2.501107 0.000000 18 H 3.072003 1.749104 0.000000 19 H 3.156518 3.057159 2.528869 0.000000 20 H 2.625185 2.490327 3.059789 1.747664 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737188 -0.837386 0.073288 2 6 0 -0.740330 -0.853973 -0.352217 3 6 0 -1.676623 -0.059619 0.580405 4 6 0 -2.770461 0.713554 -0.160247 5 1 0 -3.424358 1.247490 0.533780 6 1 0 -2.337086 1.448023 -0.844566 7 1 0 -3.397703 0.042300 -0.754313 8 1 0 -2.145826 -0.750599 1.287540 9 1 0 -1.089470 0.633377 1.191191 10 1 0 -0.827400 -0.461381 -1.372123 11 1 0 -1.084861 -1.890767 -0.406293 12 6 0 1.484127 0.448206 -0.300037 13 6 0 2.943903 0.450654 0.159447 14 1 0 3.435470 1.398973 -0.071155 15 1 0 3.017722 0.292673 1.239054 16 1 0 3.512668 -0.345532 -0.328909 17 1 0 1.443759 0.579747 -1.386742 18 1 0 0.968660 1.314831 0.127621 19 1 0 0.803697 -0.988610 1.158212 20 1 0 1.257900 -1.689145 -0.377131 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9101052 1.3884703 1.2971929 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.5087073798 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.60D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997893 -0.064864 0.000226 0.001450 Ang= -7.44 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.154121147 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505294 -0.000234627 0.000015435 2 6 -0.000420196 0.000225663 -0.000694566 3 6 0.000274051 -0.000206798 0.000919120 4 6 -0.000417542 -0.000746150 0.000258290 5 1 0.000061121 0.000007315 0.000061452 6 1 0.000129613 -0.000005842 -0.000052862 7 1 -0.000041644 -0.000057866 -0.000201099 8 1 0.000699438 -0.000734424 -0.000589873 9 1 0.000831124 0.001339931 0.000353251 10 1 0.000187168 0.000165883 -0.001512087 11 1 -0.000163617 0.000304886 0.000362362 12 6 0.000178071 -0.000725032 0.000160199 13 6 -0.000034931 0.000039465 0.000413916 14 1 -0.000209918 0.000154133 0.000033561 15 1 0.000259050 -0.000019404 -0.000039252 16 1 -0.000101359 -0.000213840 -0.000016314 17 1 -0.000046713 0.000273404 0.000086897 18 1 0.000063666 -0.000369902 0.000252378 19 1 -0.000471698 0.000025809 0.000305523 20 1 -0.000270389 0.000777397 -0.000116330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512087 RMS 0.000441383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670952 RMS 0.000396165 Search for a saddle point. Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00031 0.00254 0.00264 0.00276 0.00327 Eigenvalues --- 0.03789 0.03835 0.03835 0.03841 0.04654 Eigenvalues --- 0.04894 0.04897 0.05434 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07633 0.07667 0.07709 Eigenvalues --- 0.07760 0.11674 0.11675 0.11682 0.11692 Eigenvalues --- 0.15633 0.15984 0.15991 0.15992 0.16002 Eigenvalues --- 0.16007 0.21852 0.21946 0.21953 0.27445 Eigenvalues --- 0.28498 0.28519 0.28563 0.28580 0.34615 Eigenvalues --- 0.34787 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34818 0.34824 0.34830 0.50145 Eigenvectors required to have negative eigenvalues: D24 D22 D21 D19 D23 1 -0.32116 -0.32091 -0.32046 -0.32021 -0.31959 D20 D27 D25 D26 D17 1 -0.31889 -0.31421 -0.31395 -0.31263 0.07376 RFO step: Lambda0=2.292695823D-03 Lambda=-6.34100949D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10495578 RMS(Int)= 0.00445028 Iteration 2 RMS(Cart)= 0.00616222 RMS(Int)= 0.00002321 Iteration 3 RMS(Cart)= 0.00002327 RMS(Int)= 0.00001898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90575 -0.00114 0.00000 -0.00264 -0.00264 2.90311 R2 2.89692 -0.00080 0.00000 -0.00324 -0.00324 2.89368 R3 2.07384 -0.00017 0.00000 -0.00042 -0.00042 2.07342 R4 2.06967 0.00041 0.00000 0.00139 0.00139 2.07106 R5 2.91375 0.00167 0.00000 0.00815 0.00815 2.92190 R6 2.07174 -0.00009 0.00000 -0.00027 -0.00027 2.07148 R7 2.06713 0.00016 0.00000 0.00016 0.00016 2.06729 R8 2.89248 -0.00049 0.00000 -0.00040 -0.00040 2.89208 R9 2.06806 0.00017 0.00000 0.00009 0.00009 2.06815 R10 2.06841 0.00012 0.00000 -0.00082 -0.00082 2.06760 R11 2.06521 0.00007 0.00000 0.00016 0.00016 2.06537 R12 2.06625 0.00006 0.00000 0.00012 0.00012 2.06637 R13 2.06744 -0.00010 0.00000 -0.00033 -0.00033 2.06711 R14 2.89201 -0.00038 0.00000 -0.00081 -0.00081 2.89120 R15 2.06997 0.00029 0.00000 0.00085 0.00085 2.07082 R16 2.06978 0.00022 0.00000 0.00012 0.00012 2.06990 R17 2.06502 -0.00008 0.00000 -0.00023 -0.00023 2.06478 R18 2.06660 0.00008 0.00000 0.00029 0.00029 2.06689 R19 2.06655 0.00005 0.00000 -0.00017 -0.00017 2.06638 A1 1.99308 -0.00084 0.00000 0.00747 0.00748 2.00056 A2 1.90744 0.00003 0.00000 -0.00283 -0.00284 1.90459 A3 1.91203 0.00022 0.00000 -0.00624 -0.00626 1.90577 A4 1.90370 0.00029 0.00000 -0.00073 -0.00072 1.90297 A5 1.89694 0.00037 0.00000 0.00156 0.00157 1.89851 A6 1.84480 -0.00000 0.00000 0.00028 0.00027 1.84507 A7 1.99386 -0.00006 0.00000 0.01388 0.01388 2.00774 A8 1.90698 -0.00038 0.00000 -0.00806 -0.00812 1.89886 A9 1.90345 -0.00032 0.00000 -0.01130 -0.01137 1.89208 A10 1.90708 0.00026 0.00000 0.00146 0.00149 1.90857 A11 1.90386 0.00043 0.00000 0.00477 0.00481 1.90867 A12 1.84254 0.00007 0.00000 -0.00196 -0.00204 1.84050 A13 1.98395 0.00035 0.00000 -0.00037 -0.00037 1.98359 A14 1.90276 0.00021 0.00000 0.00900 0.00900 1.91175 A15 1.91554 0.00003 0.00000 0.00255 0.00254 1.91808 A16 1.90203 -0.00028 0.00000 -0.00328 -0.00329 1.89874 A17 1.91087 -0.00043 0.00000 -0.00706 -0.00707 1.90380 A18 1.84333 0.00010 0.00000 -0.00083 -0.00087 1.84246 A19 1.94667 0.00012 0.00000 0.00054 0.00054 1.94722 A20 1.93789 -0.00002 0.00000 0.00033 0.00033 1.93822 A21 1.94179 -0.00025 0.00000 -0.00176 -0.00176 1.94003 A22 1.88223 -0.00005 0.00000 -0.00002 -0.00002 1.88221 A23 1.87712 0.00009 0.00000 0.00055 0.00055 1.87768 A24 1.87500 0.00012 0.00000 0.00040 0.00040 1.87540 A25 1.97468 0.00008 0.00000 -0.00234 -0.00234 1.97234 A26 1.90112 -0.00014 0.00000 0.00172 0.00172 1.90284 A27 1.91681 -0.00012 0.00000 -0.00026 -0.00026 1.91655 A28 1.91009 0.00007 0.00000 0.00011 0.00011 1.91020 A29 1.90754 0.00003 0.00000 -0.00026 -0.00026 1.90728 A30 1.84939 0.00008 0.00000 0.00128 0.00128 1.85067 A31 1.94670 -0.00011 0.00000 -0.00091 -0.00091 1.94579 A32 1.93966 0.00007 0.00000 0.00061 0.00061 1.94027 A33 1.93998 0.00005 0.00000 0.00014 0.00014 1.94012 A34 1.87898 0.00001 0.00000 -0.00036 -0.00036 1.87862 A35 1.87929 0.00001 0.00000 0.00035 0.00035 1.87965 A36 1.87609 -0.00004 0.00000 0.00019 0.00019 1.87628 D1 -1.38073 0.00060 0.00000 0.13695 0.13694 -1.24380 D2 0.76132 0.00061 0.00000 0.14250 0.14246 0.90378 D3 2.76726 0.00031 0.00000 0.12962 0.12967 2.89693 D4 0.75671 0.00041 0.00000 0.13910 0.13908 0.89579 D5 2.89876 0.00042 0.00000 0.14466 0.14461 3.04337 D6 -1.37848 0.00013 0.00000 0.13178 0.13182 -1.24666 D7 2.77034 0.00055 0.00000 0.13438 0.13439 2.90472 D8 -1.37080 0.00056 0.00000 0.13994 0.13991 -1.23089 D9 0.63515 0.00026 0.00000 0.12706 0.12712 0.76227 D10 3.12122 -0.00014 0.00000 0.07104 0.07104 -3.09093 D11 -1.03355 -0.00011 0.00000 0.07084 0.07084 -0.96271 D12 0.98468 -0.00016 0.00000 0.07320 0.07320 1.05788 D13 0.98174 0.00019 0.00000 0.07005 0.07005 1.05179 D14 3.11016 0.00022 0.00000 0.06986 0.06985 -3.10317 D15 -1.15480 0.00017 0.00000 0.07222 0.07221 -1.08259 D16 -1.02161 -0.00017 0.00000 0.06927 0.06928 -0.95233 D17 1.10681 -0.00013 0.00000 0.06907 0.06908 1.17589 D18 3.12504 -0.00018 0.00000 0.07143 0.07144 -3.08671 D19 2.46337 0.00057 0.00000 -0.11355 -0.11357 2.34981 D20 -1.69428 0.00060 0.00000 -0.11146 -0.11147 -1.80575 D21 0.31692 0.00086 0.00000 -0.10601 -0.10601 0.21091 D22 0.32138 0.00090 0.00000 -0.11393 -0.11395 0.20743 D23 2.44691 0.00094 0.00000 -0.11183 -0.11185 2.33506 D24 -1.82508 0.00119 0.00000 -0.10639 -0.10640 -1.93147 D25 -1.68485 0.00044 0.00000 -0.11500 -0.11498 -1.79983 D26 0.44068 0.00047 0.00000 -0.11290 -0.11288 0.32780 D27 2.45188 0.00073 0.00000 -0.10746 -0.10743 2.34445 D28 3.12253 0.00008 0.00000 0.02770 0.02770 -3.13296 D29 -1.06085 0.00008 0.00000 0.02827 0.02827 -1.03258 D30 1.02655 0.00006 0.00000 0.02783 0.02782 1.05437 D31 0.99660 -0.00022 0.00000 0.01878 0.01879 1.01539 D32 3.09641 -0.00022 0.00000 0.01936 0.01936 3.11577 D33 -1.09938 -0.00024 0.00000 0.01891 0.01892 -1.08046 D34 -1.01164 0.00005 0.00000 0.02544 0.02543 -0.98621 D35 1.08817 0.00005 0.00000 0.02601 0.02600 1.11418 D36 -3.10762 0.00002 0.00000 0.02556 0.02556 -3.08206 D37 -3.08725 -0.00016 0.00000 0.02233 0.02233 -3.06492 D38 -0.99034 -0.00017 0.00000 0.02167 0.02167 -0.96867 D39 1.09841 -0.00014 0.00000 0.02240 0.02240 1.12081 D40 1.07255 -0.00008 0.00000 0.02164 0.02164 1.09419 D41 -3.11373 -0.00009 0.00000 0.02098 0.02098 -3.09275 D42 -1.02498 -0.00006 0.00000 0.02171 0.02171 -1.00327 D43 -0.94555 -0.00023 0.00000 0.02019 0.02019 -0.92537 D44 1.15135 -0.00025 0.00000 0.01953 0.01953 1.17089 D45 -3.04308 -0.00021 0.00000 0.02026 0.02026 -3.02282 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.368523 0.001800 NO RMS Displacement 0.106001 0.001200 NO Predicted change in Energy= 5.263657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209610 -0.332781 0.004473 2 6 0 0.020826 -0.123800 1.514697 3 6 0 1.132687 -0.728398 2.402935 4 6 0 1.619074 0.215327 3.505205 5 1 0 2.409277 -0.242078 4.105947 6 1 0 2.014309 1.142898 3.082013 7 1 0 0.803401 0.485058 4.182312 8 1 0 0.770565 -1.652361 2.864360 9 1 0 1.984729 -1.023953 1.783435 10 1 0 -0.060126 0.950848 1.715159 11 1 0 -0.945200 -0.547861 1.804035 12 6 0 1.341510 0.490286 -0.616934 13 6 0 1.451363 0.307838 -2.131997 14 1 0 2.312409 0.843944 -2.538252 15 1 0 1.563674 -0.747716 -2.395603 16 1 0 0.557771 0.680460 -2.640274 17 1 0 1.180214 1.549680 -0.387787 18 1 0 2.295316 0.221580 -0.150217 19 1 0 0.391938 -1.396898 -0.191161 20 1 0 -0.726385 -0.092073 -0.512343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536258 0.000000 3 C 2.600231 1.546202 0.000000 4 C 3.813415 2.575174 1.530421 0.000000 5 H 4.654981 3.526083 2.183218 1.092946 0.000000 6 H 3.860806 2.834603 2.177189 1.093476 1.767088 7 H 4.298347 2.845927 2.178781 1.093870 1.764482 8 H 3.199205 2.172602 1.094419 2.149164 2.493153 9 H 2.606428 2.177019 1.094124 2.152675 2.487093 10 H 2.155669 1.096178 2.171567 2.562219 3.638254 11 H 2.149015 1.093961 2.169998 3.170479 4.079807 12 C 1.531270 2.581698 3.263189 4.140613 4.897151 13 C 2.552812 3.940955 4.662718 5.640454 6.334978 14 H 3.503127 4.755447 5.317831 6.115492 6.733068 15 H 2.786759 4.249718 4.817892 5.979135 6.575778 16 H 2.853517 4.266020 5.267766 6.253768 7.056248 17 H 2.153974 2.786425 3.602780 4.138657 4.991456 18 H 2.163659 2.839813 2.961883 3.717452 4.282861 19 H 1.097205 2.160661 2.779377 4.215240 4.885530 20 H 1.095959 2.160607 3.515665 4.662227 5.584217 6 7 8 9 10 6 H 0.000000 7 H 1.763436 0.000000 8 H 3.067204 2.511301 0.000000 9 H 2.526346 3.070384 1.742839 0.000000 10 H 2.491676 2.655086 2.964356 2.843577 0.000000 11 H 3.640136 3.127416 2.299578 2.968429 1.742810 12 C 3.815858 4.829322 4.127508 2.910055 2.759594 13 C 5.310380 6.349941 5.410124 4.169982 4.183141 14 H 5.636100 6.897237 6.147929 4.719469 4.871535 15 H 5.812209 6.735481 5.395796 4.209270 4.734998 16 H 5.922830 6.829801 5.982334 4.950800 4.407346 17 H 3.591754 4.707570 4.582285 3.461941 2.513847 18 H 3.372700 4.589776 3.863184 2.320954 3.091855 19 H 4.449305 4.778946 3.089471 2.564195 3.057831 20 H 4.685718 4.971228 4.009673 3.672755 2.548205 11 12 13 14 15 11 H 0.000000 12 C 3.488250 0.000000 13 C 4.687012 1.529957 0.000000 14 H 5.603980 2.181554 1.092636 0.000000 15 H 4.896054 2.178455 1.093753 1.764748 0.000000 16 H 4.849698 2.178145 1.093480 1.765188 1.763913 17 H 3.704207 1.095829 2.158231 2.530697 3.075125 18 H 3.861617 1.095342 2.155724 2.467861 2.552762 19 H 2.547471 2.155094 2.792015 3.770731 2.579528 20 H 2.370913 2.150877 2.743318 3.770239 3.036594 16 17 18 19 20 16 H 0.000000 17 H 2.493326 0.000000 18 H 3.070833 1.750356 0.000000 19 H 3.215753 3.056528 2.498798 0.000000 20 H 2.602682 2.519124 3.059443 1.748248 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741807 -0.861265 0.048183 2 6 0 -0.744648 -0.903705 -0.337486 3 6 0 -1.682459 -0.086348 0.580761 4 6 0 -2.699592 0.765318 -0.182320 5 1 0 -3.338069 1.334414 0.498127 6 1 0 -2.198275 1.476342 -0.844752 7 1 0 -3.350368 0.141954 -0.802367 8 1 0 -2.221579 -0.764223 1.249781 9 1 0 -1.091326 0.562341 1.234116 10 1 0 -0.851657 -0.553093 -1.370552 11 1 0 -1.068811 -1.948469 -0.349202 12 6 0 1.431092 0.480581 -0.214725 13 6 0 2.924708 0.460541 0.116148 14 1 0 3.375086 1.448441 -0.006601 15 1 0 3.096252 0.144141 1.148989 16 1 0 3.463825 -0.233679 -0.534321 17 1 0 1.294243 0.752248 -1.267489 18 1 0 0.942298 1.269319 0.367294 19 1 0 0.844846 -1.114302 1.110828 20 1 0 1.278088 -1.646168 -0.497212 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5760434 1.4287481 1.3157283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.9910213981 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.68D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999875 -0.015774 -0.000676 0.000867 Ang= -1.81 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.153702639 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069505 -0.001507916 0.000539297 2 6 -0.000889097 0.000464685 -0.000320745 3 6 0.000253679 -0.000160269 0.000046419 4 6 -0.000494108 -0.000235866 0.000423000 5 1 -0.000027255 -0.000066104 0.000046691 6 1 0.000192319 -0.000064166 -0.000001984 7 1 -0.000013677 0.000133572 -0.000090624 8 1 0.000129704 -0.000355505 -0.000861919 9 1 0.000373158 0.000807522 -0.000165332 10 1 0.000536743 0.000231175 -0.000761925 11 1 -0.000031251 0.000157841 0.000657070 12 6 0.000301445 -0.000007900 0.000373648 13 6 0.000233269 -0.000066889 0.000167804 14 1 -0.000173923 0.000219549 -0.000091900 15 1 0.000271910 0.000002788 0.000004428 16 1 -0.000141456 -0.000253126 -0.000032555 17 1 0.000051557 0.000198787 -0.000110668 18 1 -0.000188202 0.000024743 0.000005754 19 1 -0.000223689 -0.000195019 -0.000150833 20 1 -0.000091620 0.000672099 0.000324374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507916 RMS 0.000381642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310209 RMS 0.000286385 Search for a saddle point. Step number 16 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00086 0.00250 0.00269 0.00310 0.00335 Eigenvalues --- 0.03789 0.03834 0.03835 0.03841 0.04654 Eigenvalues --- 0.04893 0.04897 0.05433 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07629 0.07665 0.07704 Eigenvalues --- 0.07759 0.11667 0.11673 0.11678 0.11689 Eigenvalues --- 0.15633 0.15984 0.15991 0.15992 0.16003 Eigenvalues --- 0.16007 0.21849 0.21946 0.21950 0.27445 Eigenvalues --- 0.28497 0.28519 0.28562 0.28580 0.34615 Eigenvalues --- 0.34786 0.34811 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34818 0.34824 0.34830 0.50100 Eigenvectors required to have negative eigenvalues: D24 D21 D22 D19 D23 1 -0.32526 -0.32416 -0.32361 -0.32251 -0.32116 D20 D27 D25 D26 D5 1 -0.32006 -0.31930 -0.31766 -0.31521 0.06912 RFO step: Lambda0=1.218792161D-03 Lambda=-1.71844228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11632457 RMS(Int)= 0.01457488 Iteration 2 RMS(Cart)= 0.02850850 RMS(Int)= 0.00036825 Iteration 3 RMS(Cart)= 0.00050482 RMS(Int)= 0.00000955 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90311 -0.00089 0.00000 -0.00008 -0.00008 2.90303 R2 2.89368 0.00020 0.00000 0.00108 0.00108 2.89476 R3 2.07342 0.00018 0.00000 0.00111 0.00111 2.07453 R4 2.07106 0.00007 0.00000 -0.00013 -0.00013 2.07094 R5 2.92190 -0.00007 0.00000 0.00637 0.00637 2.92827 R6 2.07148 0.00005 0.00000 0.00034 0.00034 2.07182 R7 2.06729 0.00014 0.00000 -0.00058 -0.00058 2.06671 R8 2.89208 0.00002 0.00000 0.00276 0.00276 2.89484 R9 2.06815 -0.00011 0.00000 -0.00224 -0.00224 2.06591 R10 2.06760 0.00017 0.00000 -0.00004 -0.00004 2.06756 R11 2.06537 0.00003 0.00000 0.00025 0.00025 2.06562 R12 2.06637 0.00002 0.00000 -0.00036 -0.00036 2.06601 R13 2.06711 -0.00001 0.00000 -0.00011 -0.00011 2.06700 R14 2.89120 -0.00002 0.00000 0.00177 0.00177 2.89297 R15 2.07082 0.00016 0.00000 0.00005 0.00005 2.07086 R16 2.06990 -0.00017 0.00000 -0.00116 -0.00116 2.06874 R17 2.06478 0.00001 0.00000 -0.00003 -0.00003 2.06476 R18 2.06689 0.00002 0.00000 -0.00007 -0.00007 2.06682 R19 2.06638 0.00004 0.00000 -0.00003 -0.00003 2.06635 A1 2.00056 -0.00077 0.00000 0.00720 0.00717 2.00772 A2 1.90459 0.00022 0.00000 0.00494 0.00490 1.90949 A3 1.90577 0.00007 0.00000 -0.00878 -0.00876 1.89701 A4 1.90297 0.00034 0.00000 0.00207 0.00202 1.90499 A5 1.89851 0.00019 0.00000 -0.00270 -0.00269 1.89582 A6 1.84507 0.00001 0.00000 -0.00360 -0.00359 1.84148 A7 2.00774 -0.00131 0.00000 0.00734 0.00733 2.01507 A8 1.89886 0.00025 0.00000 -0.00244 -0.00246 1.89640 A9 1.89208 0.00051 0.00000 -0.00337 -0.00338 1.88870 A10 1.90857 0.00051 0.00000 0.00032 0.00032 1.90889 A11 1.90867 0.00020 0.00000 0.00143 0.00144 1.91011 A12 1.84050 -0.00007 0.00000 -0.00433 -0.00434 1.83616 A13 1.98359 0.00039 0.00000 0.00466 0.00466 1.98825 A14 1.91175 -0.00039 0.00000 0.00075 0.00075 1.91250 A15 1.91808 -0.00013 0.00000 -0.00032 -0.00032 1.91777 A16 1.89874 0.00010 0.00000 -0.00092 -0.00093 1.89781 A17 1.90380 -0.00011 0.00000 -0.00057 -0.00057 1.90323 A18 1.84246 0.00011 0.00000 -0.00428 -0.00428 1.83818 A19 1.94722 -0.00006 0.00000 -0.00029 -0.00029 1.94693 A20 1.93822 0.00001 0.00000 0.00008 0.00008 1.93830 A21 1.94003 0.00005 0.00000 0.00015 0.00015 1.94018 A22 1.88221 -0.00003 0.00000 0.00001 0.00001 1.88222 A23 1.87768 0.00003 0.00000 0.00027 0.00027 1.87795 A24 1.87540 -0.00001 0.00000 -0.00021 -0.00021 1.87519 A25 1.97234 0.00009 0.00000 0.00007 0.00007 1.97241 A26 1.90284 -0.00012 0.00000 0.00232 0.00232 1.90516 A27 1.91655 0.00012 0.00000 0.00178 0.00178 1.91833 A28 1.91020 0.00004 0.00000 0.00011 0.00011 1.91031 A29 1.90728 -0.00014 0.00000 -0.00165 -0.00165 1.90562 A30 1.85067 0.00001 0.00000 -0.00281 -0.00281 1.84786 A31 1.94579 0.00007 0.00000 0.00059 0.00059 1.94638 A32 1.94027 -0.00001 0.00000 0.00051 0.00051 1.94078 A33 1.94012 0.00004 0.00000 -0.00036 -0.00036 1.93976 A34 1.87862 -0.00003 0.00000 0.00000 0.00000 1.87863 A35 1.87965 -0.00005 0.00000 -0.00021 -0.00021 1.87944 A36 1.87628 -0.00003 0.00000 -0.00058 -0.00058 1.87570 D1 -1.24380 -0.00009 0.00000 0.09150 0.09149 -1.15231 D2 0.90378 -0.00015 0.00000 0.09523 0.09521 0.99898 D3 2.89693 0.00016 0.00000 0.08711 0.08710 2.98404 D4 0.89579 -0.00001 0.00000 0.10306 0.10307 0.99887 D5 3.04337 -0.00008 0.00000 0.10678 0.10679 -3.13303 D6 -1.24666 0.00024 0.00000 0.09867 0.09869 -1.14797 D7 2.90472 0.00015 0.00000 0.09668 0.09668 3.00140 D8 -1.23089 0.00009 0.00000 0.10040 0.10040 -1.13049 D9 0.76227 0.00040 0.00000 0.09229 0.09229 0.85456 D10 -3.09093 -0.00008 0.00000 0.02787 0.02788 -3.06305 D11 -0.96271 -0.00005 0.00000 0.02972 0.02972 -0.93299 D12 1.05788 -0.00004 0.00000 0.02865 0.02866 1.08654 D13 1.05179 -0.00009 0.00000 0.01478 0.01477 1.06656 D14 -3.10317 -0.00006 0.00000 0.01662 0.01662 -3.08656 D15 -1.08259 -0.00005 0.00000 0.01556 0.01555 -1.06703 D16 -0.95233 -0.00038 0.00000 0.01939 0.01939 -0.93294 D17 1.17589 -0.00036 0.00000 0.02124 0.02124 1.19713 D18 -3.08671 -0.00034 0.00000 0.02017 0.02017 -3.06654 D19 2.34981 0.00044 0.00000 -0.24502 -0.24502 2.10479 D20 -1.80575 0.00056 0.00000 -0.24244 -0.24244 -2.04818 D21 0.21091 0.00040 0.00000 -0.24735 -0.24735 -0.03644 D22 0.20743 0.00065 0.00000 -0.24732 -0.24733 -0.03990 D23 2.33506 0.00077 0.00000 -0.24474 -0.24474 2.09032 D24 -1.93147 0.00061 0.00000 -0.24965 -0.24965 -2.18113 D25 -1.79983 0.00034 0.00000 -0.24312 -0.24311 -2.04294 D26 0.32780 0.00046 0.00000 -0.24053 -0.24052 0.08728 D27 2.34445 0.00030 0.00000 -0.24544 -0.24544 2.09902 D28 -3.13296 -0.00012 0.00000 0.00185 0.00185 -3.13111 D29 -1.03258 -0.00019 0.00000 0.00172 0.00172 -1.03086 D30 1.05437 -0.00016 0.00000 0.00160 0.00160 1.05597 D31 1.01539 0.00003 0.00000 -0.00161 -0.00161 1.01378 D32 3.11577 -0.00003 0.00000 -0.00174 -0.00174 3.11403 D33 -1.08046 0.00000 0.00000 -0.00186 -0.00186 -1.08233 D34 -0.98621 -0.00009 0.00000 0.00426 0.00426 -0.98194 D35 1.11418 -0.00016 0.00000 0.00413 0.00413 1.11831 D36 -3.08206 -0.00012 0.00000 0.00401 0.00401 -3.07805 D37 -3.06492 -0.00024 0.00000 -0.02474 -0.02474 -3.08966 D38 -0.96867 -0.00023 0.00000 -0.02399 -0.02399 -0.99265 D39 1.12081 -0.00025 0.00000 -0.02462 -0.02462 1.09619 D40 1.09419 -0.00017 0.00000 -0.02783 -0.02783 1.06635 D41 -3.09275 -0.00016 0.00000 -0.02708 -0.02708 -3.11983 D42 -1.00327 -0.00018 0.00000 -0.02772 -0.02772 -1.03098 D43 -0.92537 -0.00013 0.00000 -0.02360 -0.02360 -0.94897 D44 1.17089 -0.00013 0.00000 -0.02285 -0.02285 1.14804 D45 -3.02282 -0.00014 0.00000 -0.02348 -0.02349 -3.04630 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.563388 0.001800 NO RMS Displacement 0.140457 0.001200 NO Predicted change in Energy= 8.758604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191984 -0.362878 0.007463 2 6 0 -0.053829 -0.221061 1.517241 3 6 0 1.073045 -0.767605 2.429726 4 6 0 1.686989 0.285767 3.357165 5 1 0 2.483157 -0.138048 3.974676 6 1 0 2.112466 1.113769 2.783881 7 1 0 0.934325 0.705887 4.030524 8 1 0 0.685458 -1.588599 3.038747 9 1 0 1.865106 -1.210167 1.818302 10 1 0 -0.226420 0.837055 1.746601 11 1 0 -0.994297 -0.724103 1.759209 12 6 0 1.356133 0.468314 -0.540636 13 6 0 1.491318 0.378067 -2.062876 14 1 0 2.358904 0.936756 -2.422020 15 1 0 1.607209 -0.659505 -2.388802 16 1 0 0.606256 0.782022 -2.562020 17 1 0 1.219549 1.515454 -0.247822 18 1 0 2.294286 0.147531 -0.076522 19 1 0 0.357745 -1.420105 -0.237376 20 1 0 -0.722418 -0.078552 -0.525460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536218 0.000000 3 C 2.609106 1.549575 0.000000 4 C 3.725088 2.583145 1.531882 0.000000 5 H 4.586808 3.533012 2.184406 1.093080 0.000000 6 H 3.684730 2.842355 2.178391 1.093284 1.767045 7 H 4.228280 2.855219 2.180132 1.093809 1.764717 8 H 3.306750 2.175244 1.093235 2.148885 2.492345 9 H 2.606986 2.179743 1.094103 2.153519 2.486237 10 H 2.153950 1.096360 2.174902 2.561048 3.641010 11 H 2.146243 1.093654 2.173796 3.280640 4.164666 12 C 1.531840 2.588067 3.229657 3.916074 4.693176 13 C 2.554128 3.945082 4.655211 5.424356 6.140208 14 H 3.505279 4.762310 5.300728 5.854419 6.487554 15 H 2.798738 4.267136 4.849250 5.823747 6.444614 16 H 2.843354 4.252324 5.247549 6.037467 6.862775 17 H 2.156198 2.784318 3.521801 3.837520 4.707469 18 H 2.165005 2.861745 2.934311 3.489717 4.065641 19 H 1.097795 2.164667 2.837401 4.194951 4.889012 20 H 1.095892 2.154054 3.525848 4.583966 5.525439 6 7 8 9 10 6 H 0.000000 7 H 1.763095 0.000000 8 H 3.066611 2.512016 0.000000 9 H 2.528677 3.071082 1.739042 0.000000 10 H 2.573501 2.565315 2.895680 2.927583 0.000000 11 H 3.752293 3.305046 2.281699 2.901023 1.739830 12 C 3.470024 4.596724 4.182425 2.939548 2.805690 13 C 4.941471 6.127580 5.526639 4.210195 4.203975 14 H 5.214736 6.611963 6.244823 4.778435 4.906245 15 H 5.491487 6.597334 5.583111 4.250819 4.764813 16 H 5.563936 6.601142 6.082328 4.974007 4.388689 17 H 3.185887 4.363600 4.552136 3.480607 2.555147 18 H 3.024662 4.362234 3.912465 2.370211 3.186405 19 H 4.315966 4.802839 3.296782 2.557738 3.061403 20 H 4.517736 4.910920 4.118972 3.670021 2.499323 11 12 13 14 15 11 H 0.000000 12 C 3.497952 0.000000 13 C 4.690564 1.530893 0.000000 14 H 5.611157 2.182795 1.092622 0.000000 15 H 4.896733 2.179617 1.093716 1.764709 0.000000 16 H 4.848010 2.178697 1.093463 1.765027 1.763494 17 H 3.734288 1.095854 2.159150 2.521935 3.076446 18 H 3.865803 1.094730 2.154879 2.475562 2.543623 19 H 2.509739 2.157516 2.801939 3.785776 2.601597 20 H 2.389637 2.149341 2.733638 3.757970 3.039196 16 17 18 19 20 16 H 0.000000 17 H 2.503910 0.000000 18 H 3.070786 1.748032 0.000000 19 H 3.211712 3.059465 2.496708 0.000000 20 H 2.579446 2.527682 3.058294 1.746285 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727782 -0.896472 0.024352 2 6 0 -0.762572 -0.979644 -0.338820 3 6 0 -1.715563 -0.159509 0.566922 4 6 0 -2.529878 0.898007 -0.184884 5 1 0 -3.179851 1.459668 0.491057 6 1 0 -1.874496 1.612499 -0.690104 7 1 0 -3.164480 0.438700 -0.948254 8 1 0 -2.405519 -0.835104 1.079460 9 1 0 -1.144494 0.328526 1.362387 10 1 0 -0.887943 -0.661886 -1.380605 11 1 0 -1.060300 -2.031859 -0.322080 12 6 0 1.364226 0.484413 -0.161742 13 6 0 2.871190 0.490038 0.107817 14 1 0 3.290430 1.495136 0.019286 15 1 0 3.094232 0.125435 1.114560 16 1 0 3.400720 -0.154209 -0.599434 17 1 0 1.174913 0.832929 -1.183306 18 1 0 0.878165 1.210865 0.497384 19 1 0 0.868591 -1.220757 1.063662 20 1 0 1.278912 -1.620935 -0.585885 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8867371 1.5132077 1.3576795 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8293502146 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.76D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999747 -0.021582 0.002932 0.005529 Ang= -2.58 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.153080026 A.U. after 9 cycles NFock= 9 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150015 -0.000985120 -0.000052306 2 6 -0.000346488 0.000544431 0.000075848 3 6 0.000063532 0.000121755 -0.000000990 4 6 -0.000245970 -0.000186944 -0.000491921 5 1 -0.000000222 -0.000051759 -0.000086576 6 1 0.000265078 0.000098325 0.000078153 7 1 -0.000075880 -0.000095988 -0.000217228 8 1 -0.000383557 -0.000284927 0.000118983 9 1 0.000217586 0.000394989 -0.000562865 10 1 0.000685710 0.000110432 -0.000325370 11 1 -0.000016222 -0.000432385 -0.000022407 12 6 0.000284423 0.000146599 0.000292039 13 6 -0.000027884 -0.000122301 0.000532642 14 1 -0.000083853 0.000144474 0.000039107 15 1 0.000209087 -0.000054588 0.000071318 16 1 -0.000135953 -0.000125394 -0.000035885 17 1 -0.000321839 0.000245975 -0.000256658 18 1 0.000068308 -0.000265870 0.000262841 19 1 0.000323948 0.000223829 0.000443589 20 1 -0.000329790 0.000574466 0.000137685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985120 RMS 0.000296057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001891493 RMS 0.000381617 Search for a saddle point. Step number 17 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00182 0.00248 0.00270 0.00300 0.00354 Eigenvalues --- 0.03788 0.03833 0.03835 0.03841 0.04654 Eigenvalues --- 0.04893 0.04897 0.05432 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07625 0.07662 0.07701 Eigenvalues --- 0.07756 0.11662 0.11668 0.11674 0.11688 Eigenvalues --- 0.15632 0.15984 0.15990 0.15992 0.16002 Eigenvalues --- 0.16007 0.21847 0.21945 0.21946 0.27443 Eigenvalues --- 0.28497 0.28518 0.28559 0.28580 0.34615 Eigenvalues --- 0.34786 0.34811 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34818 0.34824 0.34829 0.50033 Eigenvectors required to have negative eigenvalues: D19 D21 D22 D25 D20 1 -0.33701 -0.33339 -0.33293 -0.33113 -0.33042 D24 D27 D23 D26 D1 1 -0.32931 -0.32751 -0.32634 -0.32454 0.04425 RFO step: Lambda0=9.700163665D-06 Lambda=-2.15215783D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05097412 RMS(Int)= 0.00145919 Iteration 2 RMS(Cart)= 0.00182219 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90303 -0.00141 0.00000 -0.00068 -0.00068 2.90235 R2 2.89476 -0.00035 0.00000 -0.00066 -0.00066 2.89410 R3 2.07453 -0.00027 0.00000 -0.00100 -0.00100 2.07353 R4 2.07094 0.00036 0.00000 0.00054 0.00054 2.07147 R5 2.92827 -0.00080 0.00000 -0.00194 -0.00194 2.92634 R6 2.07182 -0.00007 0.00000 -0.00020 -0.00020 2.07162 R7 2.06671 0.00021 0.00000 0.00013 0.00013 2.06684 R8 2.89484 -0.00062 0.00000 -0.00161 -0.00161 2.89323 R9 2.06591 0.00042 0.00000 0.00080 0.00080 2.06671 R10 2.06756 0.00031 0.00000 0.00087 0.00087 2.06843 R11 2.06562 -0.00003 0.00000 -0.00007 -0.00007 2.06555 R12 2.06601 0.00014 0.00000 0.00024 0.00024 2.06625 R13 2.06700 -0.00012 0.00000 -0.00037 -0.00037 2.06663 R14 2.89297 -0.00060 0.00000 -0.00143 -0.00143 2.89154 R15 2.07086 0.00021 0.00000 -0.00001 -0.00001 2.07086 R16 2.06874 0.00025 0.00000 0.00083 0.00083 2.06957 R17 2.06476 -0.00001 0.00000 -0.00001 -0.00001 2.06475 R18 2.06682 0.00005 0.00000 -0.00003 -0.00003 2.06679 R19 2.06635 0.00008 0.00000 0.00030 0.00030 2.06665 A1 2.00772 -0.00138 0.00000 -0.00343 -0.00344 2.00429 A2 1.90949 0.00005 0.00000 -0.00320 -0.00321 1.90628 A3 1.89701 0.00050 0.00000 0.00440 0.00441 1.90142 A4 1.90499 0.00055 0.00000 -0.00042 -0.00043 1.90456 A5 1.89582 0.00032 0.00000 0.00126 0.00127 1.89709 A6 1.84148 0.00008 0.00000 0.00190 0.00190 1.84338 A7 2.01507 -0.00189 0.00000 -0.00473 -0.00474 2.01033 A8 1.89640 0.00038 0.00000 -0.00029 -0.00030 1.89610 A9 1.88870 0.00063 0.00000 0.00314 0.00314 1.89184 A10 1.90889 0.00059 0.00000 -0.00116 -0.00117 1.90772 A11 1.91011 0.00043 0.00000 0.00117 0.00118 1.91129 A12 1.83616 0.00002 0.00000 0.00257 0.00257 1.83873 A13 1.98825 0.00012 0.00000 0.00050 0.00050 1.98875 A14 1.91250 -0.00018 0.00000 0.00084 0.00084 1.91335 A15 1.91777 -0.00023 0.00000 -0.00422 -0.00422 1.91355 A16 1.89781 0.00016 0.00000 0.00228 0.00228 1.90008 A17 1.90323 -0.00007 0.00000 -0.00146 -0.00147 1.90176 A18 1.83818 0.00022 0.00000 0.00225 0.00226 1.84043 A19 1.94693 -0.00013 0.00000 -0.00052 -0.00052 1.94641 A20 1.93830 0.00033 0.00000 0.00223 0.00223 1.94053 A21 1.94018 -0.00029 0.00000 -0.00197 -0.00197 1.93820 A22 1.88222 -0.00012 0.00000 -0.00081 -0.00081 1.88141 A23 1.87795 0.00020 0.00000 0.00075 0.00075 1.87870 A24 1.87519 0.00003 0.00000 0.00033 0.00033 1.87551 A25 1.97241 -0.00006 0.00000 0.00031 0.00031 1.97272 A26 1.90516 -0.00011 0.00000 -0.00083 -0.00083 1.90432 A27 1.91833 -0.00001 0.00000 -0.00147 -0.00147 1.91686 A28 1.91031 0.00005 0.00000 0.00000 0.00000 1.91031 A29 1.90562 -0.00000 0.00000 0.00077 0.00077 1.90639 A30 1.84786 0.00014 0.00000 0.00128 0.00128 1.84914 A31 1.94638 -0.00007 0.00000 -0.00039 -0.00039 1.94599 A32 1.94078 -0.00010 0.00000 -0.00049 -0.00049 1.94029 A33 1.93976 0.00005 0.00000 0.00027 0.00027 1.94003 A34 1.87863 0.00006 0.00000 0.00039 0.00039 1.87902 A35 1.87944 0.00003 0.00000 0.00002 0.00002 1.87946 A36 1.87570 0.00005 0.00000 0.00023 0.00023 1.87593 D1 -1.15231 -0.00005 0.00000 -0.01625 -0.01626 -1.16857 D2 0.99898 -0.00032 0.00000 -0.02140 -0.02140 0.97758 D3 2.98404 0.00022 0.00000 -0.01692 -0.01692 2.96711 D4 0.99887 -0.00029 0.00000 -0.02182 -0.02182 0.97705 D5 -3.13303 -0.00056 0.00000 -0.02697 -0.02696 3.12320 D6 -1.14797 -0.00002 0.00000 -0.02249 -0.02248 -1.17046 D7 3.00140 0.00010 0.00000 -0.01888 -0.01888 2.98252 D8 -1.13049 -0.00017 0.00000 -0.02403 -0.02403 -1.15452 D9 0.85456 0.00037 0.00000 -0.01955 -0.01955 0.83501 D10 -3.06305 -0.00035 0.00000 -0.06087 -0.06087 -3.12393 D11 -0.93299 -0.00040 0.00000 -0.06125 -0.06125 -0.99424 D12 1.08654 -0.00030 0.00000 -0.06101 -0.06101 1.02553 D13 1.06656 0.00015 0.00000 -0.05384 -0.05384 1.01272 D14 -3.08656 0.00010 0.00000 -0.05423 -0.05423 -3.14078 D15 -1.06703 0.00020 0.00000 -0.05398 -0.05398 -1.12101 D16 -0.93294 -0.00041 0.00000 -0.05655 -0.05655 -0.98949 D17 1.19713 -0.00046 0.00000 -0.05693 -0.05693 1.14020 D18 -3.06654 -0.00036 0.00000 -0.05668 -0.05668 -3.12322 D19 2.10479 -0.00017 0.00000 -0.03386 -0.03385 2.07093 D20 -2.04818 -0.00001 0.00000 -0.02992 -0.02992 -2.07810 D21 -0.03644 0.00002 0.00000 -0.02911 -0.02911 -0.06555 D22 -0.03990 0.00023 0.00000 -0.02912 -0.02912 -0.06902 D23 2.09032 0.00039 0.00000 -0.02518 -0.02518 2.06514 D24 -2.18113 0.00042 0.00000 -0.02437 -0.02437 -2.20550 D25 -2.04294 -0.00036 0.00000 -0.03219 -0.03219 -2.07513 D26 0.08728 -0.00020 0.00000 -0.02826 -0.02826 0.05902 D27 2.09902 -0.00017 0.00000 -0.02744 -0.02745 2.07157 D28 -3.13111 0.00003 0.00000 0.00149 0.00149 -3.12962 D29 -1.03086 0.00000 0.00000 0.00164 0.00164 -1.02922 D30 1.05597 0.00006 0.00000 0.00223 0.00223 1.05819 D31 1.01378 0.00006 0.00000 -0.00164 -0.00164 1.01214 D32 3.11403 0.00004 0.00000 -0.00149 -0.00149 3.11254 D33 -1.08233 0.00010 0.00000 -0.00090 -0.00090 -1.08323 D34 -0.98194 -0.00025 0.00000 -0.00474 -0.00474 -0.98668 D35 1.11831 -0.00027 0.00000 -0.00459 -0.00459 1.11372 D36 -3.07805 -0.00021 0.00000 -0.00400 -0.00401 -3.08205 D37 -3.08966 -0.00012 0.00000 -0.04102 -0.04102 -3.13068 D38 -0.99265 -0.00017 0.00000 -0.04112 -0.04112 -1.03377 D39 1.09619 -0.00014 0.00000 -0.04097 -0.04097 1.05522 D40 1.06635 0.00002 0.00000 -0.04017 -0.04017 1.02618 D41 -3.11983 -0.00003 0.00000 -0.04027 -0.04027 3.12309 D42 -1.03098 -0.00000 0.00000 -0.04012 -0.04012 -1.07110 D43 -0.94897 -0.00018 0.00000 -0.04214 -0.04214 -0.99110 D44 1.14804 -0.00022 0.00000 -0.04223 -0.04223 1.10581 D45 -3.04630 -0.00020 0.00000 -0.04208 -0.04208 -3.08839 Item Value Threshold Converged? Maximum Force 0.001891 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.213127 0.001800 NO RMS Displacement 0.051299 0.001200 NO Predicted change in Energy=-1.082519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173618 -0.345688 0.011465 2 6 0 -0.069871 -0.217440 1.522466 3 6 0 1.058223 -0.780134 2.421792 4 6 0 1.714371 0.267979 3.324558 5 1 0 2.511300 -0.168505 3.932114 6 1 0 2.149678 1.079907 2.735630 7 1 0 0.983554 0.712286 4.006090 8 1 0 0.662797 -1.586611 3.045743 9 1 0 1.828495 -1.244833 1.798244 10 1 0 -0.231571 0.839851 1.762797 11 1 0 -1.012620 -0.716689 1.763733 12 6 0 1.327896 0.503749 -0.528499 13 6 0 1.518068 0.363533 -2.040283 14 1 0 2.353637 0.970639 -2.396734 15 1 0 1.719991 -0.674773 -2.318356 16 1 0 0.622355 0.680450 -2.581832 17 1 0 1.146474 1.555396 -0.279479 18 1 0 2.259153 0.230666 -0.020971 19 1 0 0.355469 -1.398857 -0.237036 20 1 0 -0.744054 -0.070928 -0.521440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535858 0.000000 3 C 2.604025 1.548550 0.000000 4 C 3.705009 2.581993 1.531031 0.000000 5 H 4.568112 3.531465 2.183254 1.093041 0.000000 6 H 3.654888 2.842758 2.179338 1.093414 1.766600 7 H 4.210978 2.853503 2.177818 1.093612 1.765013 8 H 3.314518 2.175271 1.093656 2.150128 2.492718 9 H 2.596085 2.176093 1.094566 2.152036 2.485580 10 H 2.153333 1.096253 2.173061 2.559849 3.639514 11 H 2.148312 1.093725 2.173812 3.292753 4.173775 12 C 1.531490 2.584632 3.228822 3.879561 4.663630 13 C 2.553470 3.943636 4.629205 5.369281 6.077755 14 H 3.504943 4.758682 5.287863 5.799618 6.432483 15 H 2.815605 4.262003 4.787279 5.721126 6.320669 16 H 2.824803 4.258010 5.230635 6.020637 6.835228 17 H 2.155276 2.805254 3.572023 3.868983 4.751011 18 H 2.163953 2.829727 2.903625 3.389800 3.981181 19 H 1.097264 2.161599 2.818874 4.160518 4.852133 20 H 1.096176 2.157207 3.523321 4.577162 5.517336 6 7 8 9 10 6 H 0.000000 7 H 1.763251 0.000000 8 H 3.068762 2.511987 0.000000 9 H 2.527106 3.069009 1.741240 0.000000 10 H 2.583482 2.554440 2.886791 2.931047 0.000000 11 H 3.764633 3.324882 2.281958 2.889993 1.741510 12 C 3.414941 4.552423 4.193706 2.953281 2.791942 13 C 4.870469 6.079963 5.513820 4.173427 4.213257 14 H 5.137578 6.552864 6.246522 4.773042 4.899195 15 H 5.367151 6.516508 5.542803 4.157299 4.770586 16 H 5.546863 6.597893 6.067191 4.934223 4.430621 17 H 3.213004 4.370752 4.600354 3.552938 2.565522 18 H 2.886529 4.251627 3.905840 2.381619 3.123563 19 H 4.266169 4.780746 3.302475 2.517120 3.058720 20 H 4.506285 4.908827 4.123266 3.657457 2.511950 11 12 13 14 15 11 H 0.000000 12 C 3.495970 0.000000 13 C 4.694869 1.530136 0.000000 14 H 5.611440 2.181842 1.092617 0.000000 15 H 4.912471 2.178587 1.093699 1.764945 0.000000 16 H 4.848616 2.178346 1.093624 1.765166 1.763761 17 H 3.741493 1.095850 2.158483 2.506383 3.075645 18 H 3.845407 1.095171 2.155106 2.490128 2.527546 19 H 2.517955 2.156496 2.776573 3.777762 2.591932 20 H 2.389801 2.150181 2.759137 3.767928 3.108867 16 17 18 19 20 16 H 0.000000 17 H 2.518146 0.000000 18 H 3.072365 1.749226 0.000000 19 H 3.145285 3.058611 2.515163 0.000000 20 H 2.583962 2.505508 3.059523 1.747351 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722488 -0.905961 0.020189 2 6 0 -0.769178 -0.993479 -0.334963 3 6 0 -1.711808 -0.162207 0.569716 4 6 0 -2.494911 0.920609 -0.177489 5 1 0 -3.137257 1.489980 0.499230 6 1 0 -1.820960 1.626068 -0.671120 7 1 0 -3.133225 0.481709 -0.949440 8 1 0 -2.419664 -0.827433 1.072206 9 1 0 -1.132922 0.306851 1.371558 10 1 0 -0.899904 -0.681872 -1.377835 11 1 0 -1.069495 -2.044795 -0.307071 12 6 0 1.358145 0.468819 -0.206485 13 6 0 2.848864 0.502981 0.136890 14 1 0 3.273965 1.496684 -0.023281 15 1 0 3.019463 0.233820 1.183133 16 1 0 3.412255 -0.202759 -0.479986 17 1 0 1.218012 0.760645 -1.253427 18 1 0 0.833463 1.223433 0.389054 19 1 0 0.861951 -1.198012 1.068638 20 1 0 1.272707 -1.648893 -0.568806 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7416431 1.5348712 1.3716401 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.1811929723 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 0.005365 0.001047 0.001466 Ang= 0.65 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.153223497 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147167 -0.000921556 -0.000013099 2 6 -0.000602656 0.000922383 -0.000021044 3 6 0.000508374 -0.000131759 -0.000450542 4 6 -0.000175225 -0.000112802 -0.000067262 5 1 0.000002649 -0.000028436 0.000016150 6 1 0.000096747 -0.000022305 0.000001617 7 1 -0.000009752 0.000068173 -0.000027367 8 1 -0.000144796 0.000028735 0.000074875 9 1 0.000052390 0.000044747 -0.000231805 10 1 0.000233659 0.000101712 -0.000177793 11 1 0.000059766 -0.000377398 -0.000192140 12 6 0.000226315 0.000076706 0.000416471 13 6 -0.000006582 -0.000069067 0.000288011 14 1 -0.000026242 0.000046367 -0.000012282 15 1 0.000083159 -0.000008405 0.000008406 16 1 -0.000036904 -0.000031583 -0.000020505 17 1 -0.000240326 0.000171677 -0.000047746 18 1 0.000008330 -0.000108120 -0.000007583 19 1 0.000225051 -0.000113310 0.000241495 20 1 -0.000106791 0.000464241 0.000222142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922383 RMS 0.000252474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001348528 RMS 0.000247093 Search for a saddle point. Step number 18 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00180 0.00223 0.00265 0.00278 0.00331 Eigenvalues --- 0.03792 0.03833 0.03835 0.03840 0.04651 Eigenvalues --- 0.04893 0.04897 0.05426 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07627 0.07662 0.07703 Eigenvalues --- 0.07757 0.11665 0.11670 0.11675 0.11687 Eigenvalues --- 0.15632 0.15984 0.15991 0.15992 0.16002 Eigenvalues --- 0.16006 0.21846 0.21944 0.21946 0.27442 Eigenvalues --- 0.28497 0.28518 0.28558 0.28579 0.34615 Eigenvalues --- 0.34786 0.34811 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34818 0.34824 0.34829 0.49894 Eigenvectors required to have negative eigenvalues: D19 D25 D21 D22 D27 1 0.33666 0.33411 0.33353 0.33165 0.33098 D20 D24 D26 D23 D1 1 0.33064 0.32852 0.32810 0.32563 -0.03929 RFO step: Lambda0=1.687387109D-06 Lambda=-5.66275422D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02642931 RMS(Int)= 0.00046132 Iteration 2 RMS(Cart)= 0.00054990 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90235 -0.00102 0.00000 -0.00159 -0.00159 2.90076 R2 2.89410 -0.00018 0.00000 -0.00002 -0.00002 2.89408 R3 2.07353 0.00009 0.00000 0.00022 0.00022 2.07375 R4 2.07147 0.00010 0.00000 0.00005 0.00005 2.07152 R5 2.92634 -0.00010 0.00000 -0.00038 -0.00038 2.92596 R6 2.07162 0.00003 0.00000 0.00010 0.00010 2.07171 R7 2.06684 0.00008 0.00000 0.00012 0.00012 2.06697 R8 2.89323 -0.00015 0.00000 -0.00021 -0.00021 2.89302 R9 2.06671 0.00007 0.00000 0.00004 0.00004 2.06675 R10 2.06843 0.00015 0.00000 0.00041 0.00041 2.06884 R11 2.06555 0.00002 0.00000 0.00009 0.00009 2.06564 R12 2.06625 0.00002 0.00000 -0.00001 -0.00001 2.06624 R13 2.06663 0.00002 0.00000 0.00007 0.00007 2.06670 R14 2.89154 -0.00025 0.00000 -0.00067 -0.00067 2.89087 R15 2.07086 0.00019 0.00000 0.00034 0.00034 2.07120 R16 2.06957 0.00003 0.00000 -0.00000 -0.00000 2.06957 R17 2.06475 0.00001 0.00000 0.00006 0.00006 2.06481 R18 2.06679 0.00002 0.00000 -0.00003 -0.00003 2.06676 R19 2.06665 0.00003 0.00000 0.00014 0.00014 2.06679 A1 2.00429 -0.00104 0.00000 -0.00326 -0.00326 2.00103 A2 1.90628 0.00016 0.00000 -0.00093 -0.00093 1.90536 A3 1.90142 0.00024 0.00000 0.00012 0.00012 1.90154 A4 1.90456 0.00039 0.00000 0.00140 0.00140 1.90596 A5 1.89709 0.00027 0.00000 0.00000 -0.00000 1.89709 A6 1.84338 0.00007 0.00000 0.00320 0.00320 1.84659 A7 2.01033 -0.00135 0.00000 -0.00464 -0.00464 2.00570 A8 1.89610 0.00030 0.00000 0.00076 0.00077 1.89687 A9 1.89184 0.00032 0.00000 -0.00003 -0.00004 1.89180 A10 1.90772 0.00047 0.00000 0.00157 0.00157 1.90929 A11 1.91129 0.00037 0.00000 0.00028 0.00027 1.91156 A12 1.83873 -0.00001 0.00000 0.00270 0.00270 1.84143 A13 1.98875 0.00014 0.00000 0.00063 0.00063 1.98938 A14 1.91335 -0.00012 0.00000 -0.00091 -0.00091 1.91244 A15 1.91355 -0.00010 0.00000 -0.00067 -0.00067 1.91287 A16 1.90008 -0.00002 0.00000 -0.00042 -0.00042 1.89966 A17 1.90176 -0.00001 0.00000 0.00051 0.00051 1.90227 A18 1.84043 0.00010 0.00000 0.00089 0.00089 1.84133 A19 1.94641 -0.00004 0.00000 -0.00001 -0.00001 1.94640 A20 1.94053 0.00002 0.00000 0.00003 0.00003 1.94056 A21 1.93820 0.00005 0.00000 0.00070 0.00070 1.93891 A22 1.88141 -0.00002 0.00000 -0.00060 -0.00060 1.88081 A23 1.87870 0.00001 0.00000 0.00002 0.00002 1.87872 A24 1.87551 -0.00002 0.00000 -0.00018 -0.00018 1.87533 A25 1.97272 0.00002 0.00000 0.00055 0.00055 1.97327 A26 1.90432 -0.00013 0.00000 -0.00135 -0.00135 1.90298 A27 1.91686 0.00004 0.00000 0.00036 0.00036 1.91722 A28 1.91031 0.00006 0.00000 0.00009 0.00009 1.91040 A29 1.90639 -0.00008 0.00000 -0.00066 -0.00066 1.90573 A30 1.84914 0.00009 0.00000 0.00105 0.00105 1.85019 A31 1.94599 -0.00000 0.00000 0.00021 0.00021 1.94620 A32 1.94029 -0.00001 0.00000 0.00004 0.00004 1.94033 A33 1.94003 0.00002 0.00000 0.00014 0.00014 1.94017 A34 1.87902 -0.00000 0.00000 -0.00011 -0.00011 1.87891 A35 1.87946 -0.00001 0.00000 -0.00033 -0.00033 1.87913 A36 1.87593 0.00001 0.00000 0.00003 0.00003 1.87596 D1 -1.16857 -0.00008 0.00000 -0.01406 -0.01406 -1.18263 D2 0.97758 -0.00018 0.00000 -0.01468 -0.01468 0.96290 D3 2.96711 0.00013 0.00000 -0.01114 -0.01114 2.95597 D4 0.97705 -0.00018 0.00000 -0.01526 -0.01526 0.96179 D5 3.12320 -0.00028 0.00000 -0.01589 -0.01588 3.10731 D6 -1.17046 0.00002 0.00000 -0.01234 -0.01234 -1.18280 D7 2.98252 0.00011 0.00000 -0.01189 -0.01189 2.97063 D8 -1.15452 0.00001 0.00000 -0.01251 -0.01251 -1.16703 D9 0.83501 0.00032 0.00000 -0.00897 -0.00897 0.82605 D10 -3.12393 -0.00009 0.00000 -0.03233 -0.03233 3.12693 D11 -0.99424 -0.00009 0.00000 -0.03281 -0.03281 -1.02705 D12 1.02553 -0.00004 0.00000 -0.03211 -0.03211 0.99341 D13 1.01272 0.00014 0.00000 -0.02988 -0.02988 0.98284 D14 -3.14078 0.00013 0.00000 -0.03036 -0.03036 3.11204 D15 -1.12101 0.00019 0.00000 -0.02967 -0.02966 -1.15068 D16 -0.98949 -0.00030 0.00000 -0.03442 -0.03442 -1.02391 D17 1.14020 -0.00030 0.00000 -0.03491 -0.03491 1.10529 D18 -3.12322 -0.00024 0.00000 -0.03421 -0.03421 3.12576 D19 2.07093 0.00001 0.00000 0.00943 0.00943 2.08036 D20 -2.07810 -0.00001 0.00000 0.00864 0.00864 -2.06946 D21 -0.06555 -0.00001 0.00000 0.00882 0.00882 -0.05673 D22 -0.06902 0.00020 0.00000 0.01052 0.01052 -0.05850 D23 2.06514 0.00019 0.00000 0.00973 0.00973 2.07486 D24 -2.20550 0.00019 0.00000 0.00991 0.00991 -2.19558 D25 -2.07513 -0.00025 0.00000 0.00627 0.00627 -2.06886 D26 0.05902 -0.00026 0.00000 0.00548 0.00548 0.06450 D27 2.07157 -0.00026 0.00000 0.00566 0.00566 2.07724 D28 -3.12962 -0.00003 0.00000 -0.00947 -0.00947 -3.13909 D29 -1.02922 -0.00007 0.00000 -0.01022 -0.01022 -1.03944 D30 1.05819 -0.00005 0.00000 -0.00996 -0.00996 1.04823 D31 1.01214 0.00004 0.00000 -0.00841 -0.00841 1.00373 D32 3.11254 -0.00000 0.00000 -0.00916 -0.00916 3.10338 D33 -1.08323 0.00002 0.00000 -0.00891 -0.00891 -1.09214 D34 -0.98668 -0.00006 0.00000 -0.00952 -0.00952 -0.99620 D35 1.11372 -0.00011 0.00000 -0.01027 -0.01027 1.10345 D36 -3.08205 -0.00008 0.00000 -0.01001 -0.01001 -3.09207 D37 -3.13068 -0.00007 0.00000 -0.02508 -0.02508 3.12743 D38 -1.03377 -0.00009 0.00000 -0.02505 -0.02505 -1.05883 D39 1.05522 -0.00007 0.00000 -0.02490 -0.02490 1.03032 D40 1.02618 0.00004 0.00000 -0.02379 -0.02379 1.00239 D41 3.12309 0.00002 0.00000 -0.02376 -0.02376 3.09933 D42 -1.07110 0.00004 0.00000 -0.02361 -0.02361 -1.09471 D43 -0.99110 -0.00006 0.00000 -0.02473 -0.02473 -1.01583 D44 1.10581 -0.00008 0.00000 -0.02471 -0.02471 1.08110 D45 -3.08839 -0.00006 0.00000 -0.02455 -0.02455 -3.11294 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.123564 0.001800 NO RMS Displacement 0.026448 0.001200 NO Predicted change in Energy=-2.794918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164170 -0.335184 0.013026 2 6 0 -0.071997 -0.206690 1.524313 3 6 0 1.058266 -0.782101 2.412454 4 6 0 1.722638 0.253882 3.322987 5 1 0 2.514477 -0.193994 3.928993 6 1 0 2.167158 1.065115 2.740028 7 1 0 0.995310 0.701400 4.006208 8 1 0 0.661994 -1.592925 3.030239 9 1 0 1.823531 -1.243417 1.779915 10 1 0 -0.222970 0.851602 1.767430 11 1 0 -1.016676 -0.700635 1.769219 12 6 0 1.312135 0.521324 -0.529189 13 6 0 1.528586 0.350087 -2.033868 14 1 0 2.342897 0.982273 -2.395974 15 1 0 1.777390 -0.685656 -2.281813 16 1 0 0.627990 0.615063 -2.595021 17 1 0 1.107601 1.574995 -0.307325 18 1 0 2.240150 0.276258 -0.001808 19 1 0 0.351252 -1.387855 -0.234226 20 1 0 -0.756938 -0.063541 -0.515587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535016 0.000000 3 C 2.599307 1.548350 0.000000 4 C 3.705626 2.582261 1.530922 0.000000 5 H 4.569319 3.531642 2.183188 1.093089 0.000000 6 H 3.661876 2.847677 2.179255 1.093406 1.766246 7 H 4.208420 2.850189 2.178254 1.093650 1.765095 8 H 3.306556 2.174443 1.093675 2.149736 2.489269 9 H 2.588486 2.175583 1.094782 2.152477 2.489425 10 H 2.153200 1.096303 2.174077 2.561722 3.641324 11 H 2.147595 1.093791 2.173884 3.290766 4.170174 12 C 1.531479 2.581221 3.227480 3.883208 4.672547 13 C 2.553626 3.941132 4.612248 5.361232 6.068255 14 H 3.505114 4.755417 5.280555 5.798430 6.435701 15 H 2.826941 4.258666 4.750008 5.683266 6.273686 16 H 2.814251 4.258424 5.216513 6.029223 6.839310 17 H 2.154407 2.814383 3.599379 3.911876 4.801563 18 H 2.164203 2.812172 2.888881 3.364905 3.968323 19 H 1.097383 2.160266 2.805659 4.150876 4.841203 20 H 1.096203 2.156577 3.519192 4.580798 5.520277 6 7 8 9 10 6 H 0.000000 7 H 1.763159 0.000000 8 H 3.068373 2.515460 0.000000 9 H 2.523731 3.069959 1.742020 0.000000 10 H 2.589256 2.553213 2.890253 2.928725 0.000000 11 H 3.767909 3.319324 2.281290 2.891626 1.743392 12 C 3.422653 4.550015 4.190735 2.950898 2.782102 13 C 4.869201 6.073741 5.492855 4.143813 4.215368 14 H 5.139675 6.548497 6.237055 4.760408 4.892307 15 H 5.332542 6.486508 5.503193 4.100104 4.770845 16 H 5.570847 6.612005 6.043171 4.901360 4.450962 17 H 3.266343 4.402538 4.623160 3.579465 2.568719 18 H 2.853995 4.218361 3.895861 2.378555 3.086776 19 H 4.261545 4.770857 3.285628 2.499046 3.058026 20 H 4.519206 4.909392 4.114032 3.649692 2.516897 11 12 13 14 15 11 H 0.000000 12 C 3.492739 0.000000 13 C 4.695301 1.529781 0.000000 14 H 5.609611 2.181703 1.092649 0.000000 15 H 4.921167 2.178291 1.093684 1.764885 0.000000 16 H 4.845883 2.178188 1.093700 1.765041 1.763829 17 H 3.742069 1.096030 2.158375 2.497945 3.075348 18 H 3.833768 1.095171 2.154307 2.498207 2.517508 19 H 2.521367 2.157606 2.765008 3.775885 2.592212 20 H 2.386146 2.150190 2.774867 3.773401 3.151095 16 17 18 19 20 16 H 0.000000 17 H 2.526866 0.000000 18 H 3.072231 1.750065 0.000000 19 H 3.108314 3.058739 2.528088 0.000000 20 H 2.588933 2.490919 3.059733 1.749587 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721924 -0.909220 0.020741 2 6 0 -0.769492 -0.995129 -0.332207 3 6 0 -1.703622 -0.155948 0.573643 4 6 0 -2.495074 0.919495 -0.175188 5 1 0 -3.138078 1.488266 0.501488 6 1 0 -1.826671 1.626923 -0.673506 7 1 0 -3.133661 0.474727 -0.943601 8 1 0 -2.406216 -0.817490 1.088280 9 1 0 -1.116568 0.320301 1.365541 10 1 0 -0.901647 -0.687171 -1.376035 11 1 0 -1.072622 -2.045473 -0.296592 12 6 0 1.360385 0.459636 -0.232298 13 6 0 2.840589 0.510424 0.150652 14 1 0 3.273670 1.492643 -0.053229 15 1 0 2.980718 0.300573 1.214828 16 1 0 3.418925 -0.230012 -0.409224 17 1 0 1.248436 0.715830 -1.292068 18 1 0 0.817947 1.231486 0.323947 19 1 0 0.859080 -1.182191 1.074744 20 1 0 1.268429 -1.663962 -0.556631 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7131249 1.5384570 1.3753622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.2741515597 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999987 0.004999 0.000155 -0.000132 Ang= 0.57 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.153254216 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122957 -0.000612724 -0.000157657 2 6 -0.000441032 0.000627261 0.000017249 3 6 0.000370164 -0.000080657 -0.000099029 4 6 -0.000050003 -0.000068377 -0.000037031 5 1 -0.000013436 -0.000030647 0.000000246 6 1 0.000042425 0.000031976 -0.000020701 7 1 -0.000016168 -0.000011184 -0.000034412 8 1 -0.000058633 -0.000043156 0.000041832 9 1 -0.000006411 0.000089007 -0.000042036 10 1 0.000128308 -0.000016428 -0.000115376 11 1 0.000074829 -0.000161820 -0.000025350 12 6 0.000142109 0.000086576 0.000250021 13 6 -0.000043290 -0.000003066 0.000056872 14 1 0.000014549 -0.000003203 0.000014032 15 1 -0.000009276 -0.000009105 0.000004650 16 1 -0.000006385 0.000019883 -0.000025401 17 1 -0.000127560 0.000022613 0.000040372 18 1 0.000013401 -0.000056346 0.000010345 19 1 0.000085596 0.000019175 0.000130430 20 1 0.000023771 0.000200221 -0.000009058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627261 RMS 0.000154654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691591 RMS 0.000123785 Search for a saddle point. Step number 19 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00183 0.00241 0.00272 0.00280 0.00337 Eigenvalues --- 0.03793 0.03834 0.03835 0.03840 0.04650 Eigenvalues --- 0.04893 0.04897 0.05420 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07629 0.07665 0.07705 Eigenvalues --- 0.07757 0.11668 0.11671 0.11676 0.11686 Eigenvalues --- 0.15631 0.15984 0.15990 0.15992 0.16002 Eigenvalues --- 0.16006 0.21845 0.21945 0.21947 0.27444 Eigenvalues --- 0.28498 0.28518 0.28558 0.28579 0.34615 Eigenvalues --- 0.34786 0.34811 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34818 0.34823 0.34829 0.49848 Eigenvectors required to have negative eigenvalues: D19 D21 D25 D22 D27 1 -0.33611 -0.33329 -0.33308 -0.33183 -0.33026 D20 D24 D26 D23 D1 1 -0.33022 -0.32901 -0.32719 -0.32593 0.04086 RFO step: Lambda0=1.842539500D-07 Lambda=-4.17407357D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397539 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90076 -0.00029 0.00000 -0.00012 -0.00012 2.90064 R2 2.89408 -0.00011 0.00000 -0.00013 -0.00013 2.89394 R3 2.07375 -0.00003 0.00000 -0.00013 -0.00013 2.07362 R4 2.07152 0.00003 0.00000 0.00008 0.00008 2.07160 R5 2.92596 0.00013 0.00000 0.00080 0.00080 2.92675 R6 2.07171 -0.00006 0.00000 -0.00020 -0.00020 2.07151 R7 2.06697 0.00000 0.00000 -0.00003 -0.00003 2.06694 R8 2.89302 -0.00012 0.00000 -0.00026 -0.00026 2.89276 R9 2.06675 0.00008 0.00000 0.00011 0.00011 2.06685 R10 2.06884 -0.00002 0.00000 -0.00014 -0.00014 2.06870 R11 2.06564 0.00000 0.00000 0.00002 0.00002 2.06566 R12 2.06624 0.00005 0.00000 0.00014 0.00014 2.06638 R13 2.06670 -0.00002 0.00000 -0.00007 -0.00007 2.06663 R14 2.89087 -0.00006 0.00000 -0.00004 -0.00004 2.89083 R15 2.07120 0.00005 0.00000 0.00005 0.00005 2.07125 R16 2.06957 0.00003 0.00000 -0.00001 -0.00001 2.06956 R17 2.06481 0.00000 0.00000 0.00002 0.00002 2.06482 R18 2.06676 0.00001 0.00000 -0.00000 -0.00000 2.06676 R19 2.06679 0.00002 0.00000 0.00006 0.00006 2.06686 A1 2.00103 -0.00069 0.00000 -0.00159 -0.00159 1.99944 A2 1.90536 0.00016 0.00000 0.00011 0.00011 1.90547 A3 1.90154 0.00023 0.00000 0.00063 0.00063 1.90217 A4 1.90596 0.00023 0.00000 0.00052 0.00052 1.90647 A5 1.89709 0.00013 0.00000 -0.00050 -0.00050 1.89659 A6 1.84659 -0.00002 0.00000 0.00105 0.00105 1.84763 A7 2.00570 -0.00063 0.00000 -0.00126 -0.00126 2.00444 A8 1.89687 0.00014 0.00000 -0.00016 -0.00016 1.89671 A9 1.89180 0.00019 0.00000 0.00034 0.00034 1.89215 A10 1.90929 0.00020 0.00000 0.00034 0.00034 1.90963 A11 1.91156 0.00015 0.00000 -0.00004 -0.00004 1.91152 A12 1.84143 -0.00001 0.00000 0.00096 0.00096 1.84239 A13 1.98938 0.00006 0.00000 0.00035 0.00035 1.98972 A14 1.91244 -0.00004 0.00000 0.00011 0.00011 1.91254 A15 1.91287 -0.00004 0.00000 -0.00021 -0.00021 1.91266 A16 1.89966 -0.00001 0.00000 -0.00006 -0.00006 1.89960 A17 1.90227 -0.00002 0.00000 -0.00040 -0.00040 1.90187 A18 1.84133 0.00004 0.00000 0.00021 0.00021 1.84154 A19 1.94640 -0.00004 0.00000 -0.00014 -0.00014 1.94625 A20 1.94056 0.00003 0.00000 0.00028 0.00028 1.94084 A21 1.93891 -0.00004 0.00000 -0.00026 -0.00026 1.93865 A22 1.88081 0.00001 0.00000 -0.00001 -0.00001 1.88080 A23 1.87872 0.00003 0.00000 0.00010 0.00010 1.87883 A24 1.87533 0.00001 0.00000 0.00004 0.00004 1.87537 A25 1.97327 0.00002 0.00000 0.00010 0.00010 1.97336 A26 1.90298 -0.00008 0.00000 -0.00072 -0.00072 1.90225 A27 1.91722 -0.00002 0.00000 0.00008 0.00008 1.91730 A28 1.91040 0.00004 0.00000 0.00015 0.00015 1.91055 A29 1.90573 0.00000 0.00000 0.00010 0.00010 1.90583 A30 1.85019 0.00004 0.00000 0.00032 0.00032 1.85051 A31 1.94620 -0.00002 0.00000 -0.00003 -0.00003 1.94617 A32 1.94033 -0.00001 0.00000 -0.00005 -0.00005 1.94028 A33 1.94017 0.00003 0.00000 0.00022 0.00022 1.94039 A34 1.87891 0.00001 0.00000 -0.00004 -0.00004 1.87887 A35 1.87913 -0.00000 0.00000 -0.00007 -0.00007 1.87905 A36 1.87596 -0.00000 0.00000 -0.00004 -0.00004 1.87592 D1 -1.18263 -0.00001 0.00000 0.00015 0.00015 -1.18247 D2 0.96290 -0.00008 0.00000 -0.00041 -0.00041 0.96249 D3 2.95597 0.00008 0.00000 0.00082 0.00082 2.95679 D4 0.96179 -0.00008 0.00000 -0.00022 -0.00022 0.96157 D5 3.10731 -0.00015 0.00000 -0.00078 -0.00078 3.10653 D6 -1.18280 0.00002 0.00000 0.00045 0.00045 -1.18235 D7 2.97063 0.00012 0.00000 0.00143 0.00143 2.97206 D8 -1.16703 0.00005 0.00000 0.00087 0.00087 -1.16616 D9 0.82605 0.00021 0.00000 0.00210 0.00210 0.82815 D10 3.12693 -0.00000 0.00000 -0.00161 -0.00161 3.12531 D11 -1.02705 0.00000 0.00000 -0.00188 -0.00188 -1.02894 D12 0.99341 -0.00001 0.00000 -0.00187 -0.00187 0.99154 D13 0.98284 0.00010 0.00000 -0.00102 -0.00102 0.98181 D14 3.11204 0.00011 0.00000 -0.00129 -0.00129 3.11075 D15 -1.15068 0.00010 0.00000 -0.00128 -0.00128 -1.15196 D16 -1.02391 -0.00008 0.00000 -0.00227 -0.00227 -1.02618 D17 1.10529 -0.00007 0.00000 -0.00254 -0.00254 1.10275 D18 3.12576 -0.00008 0.00000 -0.00253 -0.00253 3.12323 D19 2.08036 -0.00001 0.00000 -0.00380 -0.00380 2.07656 D20 -2.06946 -0.00000 0.00000 -0.00355 -0.00355 -2.07302 D21 -0.05673 0.00000 0.00000 -0.00336 -0.00336 -0.06008 D22 -0.05850 0.00010 0.00000 -0.00296 -0.00296 -0.06145 D23 2.07486 0.00010 0.00000 -0.00271 -0.00271 2.07215 D24 -2.19558 0.00011 0.00000 -0.00251 -0.00251 -2.19810 D25 -2.06886 -0.00009 0.00000 -0.00428 -0.00428 -2.07314 D26 0.06450 -0.00008 0.00000 -0.00403 -0.00403 0.06047 D27 2.07724 -0.00007 0.00000 -0.00384 -0.00384 2.07340 D28 -3.13909 -0.00001 0.00000 -0.00136 -0.00136 -3.14045 D29 -1.03944 -0.00001 0.00000 -0.00129 -0.00129 -1.04073 D30 1.04823 -0.00000 0.00000 -0.00122 -0.00122 1.04701 D31 1.00373 -0.00000 0.00000 -0.00170 -0.00170 1.00203 D32 3.10338 0.00000 0.00000 -0.00162 -0.00162 3.10176 D33 -1.09214 0.00001 0.00000 -0.00155 -0.00155 -1.09369 D34 -0.99620 -0.00004 0.00000 -0.00170 -0.00170 -0.99790 D35 1.10345 -0.00003 0.00000 -0.00163 -0.00163 1.10182 D36 -3.09207 -0.00003 0.00000 -0.00156 -0.00156 -3.09363 D37 3.12743 -0.00001 0.00000 -0.00155 -0.00155 3.12588 D38 -1.05883 -0.00001 0.00000 -0.00165 -0.00165 -1.06047 D39 1.03032 -0.00001 0.00000 -0.00158 -0.00158 1.02874 D40 1.00239 0.00005 0.00000 -0.00079 -0.00079 1.00161 D41 3.09933 0.00005 0.00000 -0.00089 -0.00089 3.09844 D42 -1.09471 0.00005 0.00000 -0.00083 -0.00083 -1.09554 D43 -1.01583 -0.00001 0.00000 -0.00130 -0.00130 -1.01714 D44 1.08110 -0.00002 0.00000 -0.00140 -0.00140 1.07969 D45 -3.11294 -0.00001 0.00000 -0.00134 -0.00134 -3.11428 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.013803 0.001800 NO RMS Displacement 0.003977 0.001200 NO Predicted change in Energy=-1.994878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162186 -0.335846 0.013149 2 6 0 -0.074546 -0.207260 1.524273 3 6 0 1.057056 -0.782552 2.411521 4 6 0 1.725353 0.254033 3.318258 5 1 0 2.516792 -0.194450 3.924354 6 1 0 2.171300 1.062723 2.732724 7 1 0 0.999989 0.705062 4.001201 8 1 0 0.660988 -1.591505 3.031982 9 1 0 1.820232 -1.246097 1.778217 10 1 0 -0.225604 0.850984 1.767067 11 1 0 -1.018620 -0.702213 1.769404 12 6 0 1.310343 0.521893 -0.526511 13 6 0 1.530796 0.350543 -2.030573 14 1 0 2.344193 0.984846 -2.391052 15 1 0 1.783173 -0.684610 -2.277367 16 1 0 0.630854 0.612648 -2.594185 17 1 0 1.103119 1.575221 -0.305378 18 1 0 2.237356 0.278414 0.003348 19 1 0 0.350182 -1.388319 -0.233948 20 1 0 -0.758179 -0.063514 -0.516484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534951 0.000000 3 C 2.598562 1.548771 0.000000 4 C 3.703403 2.582791 1.530784 0.000000 5 H 4.567460 3.532079 2.182970 1.093099 0.000000 6 H 3.659047 2.849041 2.179392 1.093480 1.766304 7 H 4.205944 2.849935 2.177920 1.093614 1.765140 8 H 3.307391 2.174932 1.093731 2.149613 2.488393 9 H 2.587110 2.175742 1.094708 2.152003 2.489391 10 H 2.152946 1.096197 2.174621 2.562962 3.642466 11 H 2.147781 1.093775 2.174212 3.292832 4.171423 12 C 1.531409 2.579786 3.224556 3.876368 4.666784 13 C 2.553629 3.940203 4.608745 5.353239 6.060558 14 H 3.505076 4.754070 5.276847 5.789065 6.426887 15 H 2.827667 4.258105 4.745788 5.674100 6.264168 16 H 2.813802 4.258114 5.213954 6.023580 6.833705 17 H 2.153832 2.812785 3.597604 3.906847 4.798004 18 H 2.164195 2.809623 2.884103 3.354306 3.959289 19 H 1.097314 2.160240 2.804483 4.148081 4.838491 20 H 1.096243 2.157013 3.519276 4.579739 5.519386 6 7 8 9 10 6 H 0.000000 7 H 1.763215 0.000000 8 H 3.068473 2.515657 0.000000 9 H 2.522892 3.069443 1.742148 0.000000 10 H 2.592774 2.552396 2.889950 2.929730 0.000000 11 H 3.770753 3.322066 2.281672 2.890496 1.743933 12 C 3.414140 4.542031 4.189390 2.949161 2.779916 13 C 4.858646 6.065455 5.491592 4.140038 4.213960 14 H 5.127283 6.538047 6.235387 4.757567 4.889962 15 H 5.320228 6.478039 5.501904 4.094436 4.769768 16 H 5.563407 6.606354 6.042595 4.897698 4.450937 17 H 3.260940 4.394820 4.621862 3.579868 2.566136 18 H 2.840597 4.206653 3.892834 2.376612 3.082971 19 H 4.257372 4.768750 3.286971 2.496012 3.057788 20 H 4.517478 4.908293 4.115872 3.648610 2.516852 11 12 13 14 15 11 H 0.000000 12 C 3.491952 0.000000 13 C 4.695492 1.529760 0.000000 14 H 5.609284 2.181670 1.092657 0.000000 15 H 4.922064 2.178237 1.093683 1.764865 0.000000 16 H 4.846703 2.178352 1.093733 1.765028 1.763828 17 H 3.740749 1.096057 2.158482 2.497767 3.075395 18 H 3.831705 1.095165 2.154360 2.498722 2.517015 19 H 2.521464 2.157872 2.765023 3.776385 2.593112 20 H 2.387687 2.149787 2.775485 3.773297 3.153560 16 17 18 19 20 16 H 0.000000 17 H 2.527492 0.000000 18 H 3.072416 1.750289 0.000000 19 H 3.106986 3.058527 2.528978 0.000000 20 H 2.589102 2.488865 3.059472 1.750257 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721546 -0.911189 0.021364 2 6 0 -0.769623 -0.997463 -0.332253 3 6 0 -1.702904 -0.156265 0.573320 4 6 0 -2.490023 0.922512 -0.175002 5 1 0 -3.133244 1.491258 0.501504 6 1 0 -1.819009 1.629597 -0.670450 7 1 0 -3.127833 0.480612 -0.945660 8 1 0 -2.408260 -0.816228 1.086321 9 1 0 -1.115456 0.317501 1.366311 10 1 0 -0.901095 -0.690256 -1.376278 11 1 0 -1.073332 -2.047563 -0.294911 12 6 0 1.357986 0.458165 -0.233641 13 6 0 2.837501 0.512486 0.151391 14 1 0 3.269465 1.494589 -0.055441 15 1 0 2.976227 0.306839 1.216570 16 1 0 3.417973 -0.229143 -0.404748 17 1 0 1.247067 0.711079 -1.294335 18 1 0 0.813262 1.230357 0.319876 19 1 0 0.858213 -1.182597 1.075763 20 1 0 1.269132 -1.665520 -0.555595 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6933790 1.5420993 1.3774990 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3315873227 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000265 0.000086 0.000111 Ang= 0.03 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) = -237.153257281 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085762 -0.000426497 -0.000105448 2 6 -0.000257128 0.000373152 0.000054323 3 6 0.000217477 -0.000033945 -0.000132787 4 6 -0.000049239 0.000007394 -0.000020996 5 1 -0.000013340 -0.000018326 -0.000001025 6 1 0.000010425 -0.000004437 0.000001429 7 1 -0.000006519 0.000011934 0.000000146 8 1 -0.000062438 -0.000006932 0.000014128 9 1 -0.000012091 0.000020600 -0.000074206 10 1 0.000082701 0.000003282 -0.000043298 11 1 0.000062740 -0.000116829 -0.000005106 12 6 0.000112522 0.000087803 0.000140141 13 6 -0.000018838 0.000013820 0.000030527 14 1 0.000016585 -0.000008334 0.000009763 15 1 -0.000013386 -0.000010623 0.000003419 16 1 0.000002531 0.000021427 0.000000698 17 1 -0.000068827 0.000017518 0.000025977 18 1 0.000012157 -0.000039829 -0.000009437 19 1 0.000051441 0.000008089 0.000090101 20 1 0.000018989 0.000100734 0.000021651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426497 RMS 0.000098921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436959 RMS 0.000080122 Search for a saddle point. Step number 20 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00088 0.00254 0.00259 0.00323 0.00648 Eigenvalues --- 0.03788 0.03828 0.03837 0.03845 0.04614 Eigenvalues --- 0.04893 0.04900 0.05226 0.05716 0.05717 Eigenvalues --- 0.05718 0.05718 0.07629 0.07669 0.07708 Eigenvalues --- 0.07763 0.11631 0.11670 0.11676 0.11683 Eigenvalues --- 0.15621 0.15984 0.15989 0.15992 0.16003 Eigenvalues --- 0.16006 0.21809 0.21944 0.21951 0.27344 Eigenvalues --- 0.28501 0.28518 0.28535 0.28590 0.34607 Eigenvalues --- 0.34782 0.34810 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34816 0.34819 0.34829 0.47738 Eigenvectors required to have negative eigenvalues: D27 D21 D26 D25 D20 1 -0.31008 -0.30745 -0.30518 -0.30510 -0.30256 D19 D24 D23 D22 D15 1 -0.30248 -0.29747 -0.29258 -0.29250 0.10637 RFO step: Lambda0=2.387234231D-06 Lambda=-3.32773491D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00885729 RMS(Int)= 0.00003159 Iteration 2 RMS(Cart)= 0.00004766 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90064 -0.00018 0.00000 0.00016 0.00016 2.90079 R2 2.89394 0.00000 0.00000 0.00024 0.00024 2.89419 R3 2.07362 -0.00002 0.00000 -0.00008 -0.00008 2.07354 R4 2.07160 -0.00000 0.00000 -0.00008 -0.00008 2.07152 R5 2.92675 -0.00005 0.00000 -0.00026 -0.00026 2.92650 R6 2.07151 -0.00002 0.00000 -0.00007 -0.00007 2.07144 R7 2.06694 -0.00000 0.00000 0.00000 0.00000 2.06694 R8 2.89276 -0.00004 0.00000 -0.00003 -0.00003 2.89273 R9 2.06685 0.00004 0.00000 0.00010 0.00010 2.06695 R10 2.06870 0.00003 0.00000 -0.00008 -0.00008 2.06861 R11 2.06566 -0.00000 0.00000 -0.00001 -0.00001 2.06565 R12 2.06638 0.00000 0.00000 0.00002 0.00002 2.06640 R13 2.06663 0.00001 0.00000 0.00001 0.00001 2.06664 R14 2.89083 -0.00005 0.00000 0.00003 0.00003 2.89086 R15 2.07125 0.00003 0.00000 0.00001 0.00001 2.07126 R16 2.06956 0.00001 0.00000 -0.00005 -0.00005 2.06951 R17 2.06482 0.00000 0.00000 0.00002 0.00002 2.06484 R18 2.06676 0.00001 0.00000 -0.00001 -0.00001 2.06675 R19 2.06686 0.00000 0.00000 0.00002 0.00002 2.06687 A1 1.99944 -0.00044 0.00000 -0.00105 -0.00105 1.99839 A2 1.90547 0.00011 0.00000 0.00016 0.00016 1.90563 A3 1.90217 0.00012 0.00000 0.00010 0.00010 1.90227 A4 1.90647 0.00014 0.00000 0.00043 0.00043 1.90690 A5 1.89659 0.00011 0.00000 -0.00029 -0.00029 1.89630 A6 1.84763 -0.00001 0.00000 0.00079 0.00079 1.84842 A7 2.00444 -0.00043 0.00000 -0.00090 -0.00090 2.00354 A8 1.89671 0.00012 0.00000 0.00029 0.00029 1.89700 A9 1.89215 0.00014 0.00000 0.00035 0.00035 1.89249 A10 1.90963 0.00012 0.00000 0.00005 0.00005 1.90969 A11 1.91152 0.00009 0.00000 -0.00054 -0.00054 1.91098 A12 1.84239 -0.00001 0.00000 0.00090 0.00090 1.84330 A13 1.98972 0.00000 0.00000 -0.00029 -0.00029 1.98944 A14 1.91254 -0.00003 0.00000 -0.00028 -0.00028 1.91226 A15 1.91266 -0.00004 0.00000 -0.00003 -0.00003 1.91263 A16 1.89960 0.00001 0.00000 0.00010 0.00010 1.89970 A17 1.90187 0.00003 0.00000 0.00022 0.00022 1.90209 A18 1.84154 0.00002 0.00000 0.00033 0.00033 1.84187 A19 1.94625 -0.00003 0.00000 -0.00010 -0.00010 1.94616 A20 1.94084 0.00001 0.00000 0.00003 0.00003 1.94087 A21 1.93865 0.00001 0.00000 0.00008 0.00008 1.93873 A22 1.88080 0.00001 0.00000 0.00002 0.00002 1.88081 A23 1.87883 0.00001 0.00000 -0.00002 -0.00002 1.87880 A24 1.87537 -0.00000 0.00000 -0.00000 -0.00000 1.87537 A25 1.97336 0.00003 0.00000 0.00016 0.00016 1.97353 A26 1.90225 -0.00004 0.00000 -0.00040 -0.00040 1.90185 A27 1.91730 -0.00002 0.00000 0.00000 0.00000 1.91730 A28 1.91055 0.00001 0.00000 -0.00000 -0.00000 1.91055 A29 1.90583 -0.00001 0.00000 0.00005 0.00005 1.90588 A30 1.85051 0.00003 0.00000 0.00019 0.00019 1.85069 A31 1.94617 -0.00001 0.00000 0.00004 0.00004 1.94621 A32 1.94028 -0.00001 0.00000 -0.00005 -0.00005 1.94023 A33 1.94039 -0.00000 0.00000 0.00004 0.00004 1.94043 A34 1.87887 0.00001 0.00000 0.00001 0.00001 1.87887 A35 1.87905 0.00001 0.00000 -0.00004 -0.00004 1.87902 A36 1.87592 0.00001 0.00000 0.00000 0.00000 1.87592 D1 -1.18247 0.00000 0.00000 -0.00145 -0.00145 -1.18392 D2 0.96249 -0.00005 0.00000 -0.00178 -0.00178 0.96071 D3 2.95679 0.00007 0.00000 -0.00039 -0.00039 2.95641 D4 0.96157 -0.00004 0.00000 -0.00151 -0.00151 0.96006 D5 3.10653 -0.00010 0.00000 -0.00184 -0.00184 3.10469 D6 -1.18235 0.00003 0.00000 -0.00045 -0.00045 -1.18280 D7 2.97206 0.00007 0.00000 -0.00043 -0.00043 2.97164 D8 -1.16616 0.00001 0.00000 -0.00076 -0.00076 -1.16692 D9 0.82815 0.00014 0.00000 0.00063 0.00063 0.82878 D10 3.12531 0.00001 0.00000 -0.00678 -0.00678 3.11854 D11 -1.02894 0.00001 0.00000 -0.00696 -0.00696 -1.03589 D12 0.99154 0.00001 0.00000 -0.00696 -0.00696 0.98458 D13 0.98181 0.00007 0.00000 -0.00657 -0.00657 0.97524 D14 3.11075 0.00008 0.00000 -0.00675 -0.00675 3.10400 D15 -1.15196 0.00008 0.00000 -0.00675 -0.00675 -1.15871 D16 -1.02618 -0.00005 0.00000 -0.00758 -0.00758 -1.03376 D17 1.10275 -0.00005 0.00000 -0.00776 -0.00776 1.09499 D18 3.12323 -0.00005 0.00000 -0.00776 -0.00776 3.11547 D19 2.07656 0.00001 0.00000 0.01464 0.01464 2.09120 D20 -2.07302 -0.00000 0.00000 0.01436 0.01436 -2.05866 D21 -0.06008 -0.00001 0.00000 0.01458 0.01458 -0.04550 D22 -0.06145 0.00007 0.00000 0.01485 0.01485 -0.04660 D23 2.07215 0.00006 0.00000 0.01457 0.01457 2.08673 D24 -2.19810 0.00005 0.00000 0.01479 0.01479 -2.18330 D25 -2.07314 -0.00005 0.00000 0.01404 0.01404 -2.05910 D26 0.06047 -0.00005 0.00000 0.01376 0.01376 0.07423 D27 2.07340 -0.00006 0.00000 0.01398 0.01398 2.08738 D28 -3.14045 -0.00001 0.00000 -0.00757 -0.00757 3.13517 D29 -1.04073 -0.00001 0.00000 -0.00759 -0.00759 -1.04832 D30 1.04701 -0.00001 0.00000 -0.00753 -0.00753 1.03948 D31 1.00203 0.00002 0.00000 -0.00708 -0.00708 0.99495 D32 3.10176 0.00002 0.00000 -0.00711 -0.00711 3.09465 D33 -1.09369 0.00002 0.00000 -0.00704 -0.00704 -1.10073 D34 -0.99790 -0.00003 0.00000 -0.00765 -0.00765 -1.00555 D35 1.10182 -0.00004 0.00000 -0.00767 -0.00767 1.09415 D36 -3.09363 -0.00003 0.00000 -0.00760 -0.00760 -3.10123 D37 3.12588 0.00001 0.00000 -0.00576 -0.00576 3.12012 D38 -1.06047 0.00001 0.00000 -0.00576 -0.00576 -1.06623 D39 1.02874 0.00001 0.00000 -0.00576 -0.00576 1.02298 D40 1.00161 0.00003 0.00000 -0.00535 -0.00535 0.99625 D41 3.09844 0.00003 0.00000 -0.00536 -0.00536 3.09308 D42 -1.09554 0.00003 0.00000 -0.00536 -0.00536 -1.10089 D43 -1.01714 -0.00000 0.00000 -0.00561 -0.00561 -1.02274 D44 1.07969 -0.00000 0.00000 -0.00561 -0.00561 1.07409 D45 -3.11428 -0.00000 0.00000 -0.00561 -0.00561 -3.11989 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.030678 0.001800 NO RMS Displacement 0.008862 0.001200 NO Predicted change in Energy=-4.670126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159913 -0.332413 0.012829 2 6 0 -0.071572 -0.202205 1.524712 3 6 0 1.061783 -0.780630 2.407438 4 6 0 1.722918 0.250254 3.325819 5 1 0 2.510821 -0.201723 3.933912 6 1 0 2.171850 1.063531 2.748958 7 1 0 0.992628 0.695710 4.007178 8 1 0 0.668867 -1.597995 3.018905 9 1 0 1.828261 -1.233396 1.770411 10 1 0 -0.218402 0.856551 1.767694 11 1 0 -1.015725 -0.695069 1.773722 12 6 0 1.307950 0.523746 -0.529951 13 6 0 1.530630 0.344907 -2.032830 14 1 0 2.340008 0.982493 -2.396578 15 1 0 1.790127 -0.689986 -2.273213 16 1 0 0.629363 0.597581 -2.598644 17 1 0 1.098904 1.577910 -0.314563 18 1 0 2.234497 0.284145 0.002432 19 1 0 0.345539 -1.385282 -0.234168 20 1 0 -0.761397 -0.058128 -0.514063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535034 0.000000 3 C 2.597772 1.548636 0.000000 4 C 3.709230 2.582421 1.530766 0.000000 5 H 4.573701 3.531713 2.182881 1.093093 0.000000 6 H 3.671913 2.851982 2.179406 1.093493 1.766319 7 H 4.207763 2.846297 2.177965 1.093620 1.765125 8 H 3.301094 2.174647 1.093783 2.149709 2.485882 9 H 2.585392 2.175565 1.094663 2.152117 2.492182 10 H 2.153209 1.096159 2.174513 2.562044 3.641580 11 H 2.148112 1.093776 2.173697 3.286763 4.164894 12 C 1.531538 2.579094 3.223390 3.887667 4.679666 13 C 2.553889 3.939858 4.604631 5.362932 6.071374 14 H 3.505287 4.753498 5.274564 5.801965 6.442565 15 H 2.830450 4.257709 4.737846 5.677827 6.267870 16 H 2.811595 4.258290 5.210308 6.034547 6.844930 17 H 2.153654 2.814561 3.601857 3.924849 4.817690 18 H 2.164290 2.805677 2.879766 3.362701 3.971014 19 H 1.097269 2.160396 2.802979 4.152789 4.843774 20 H 1.096203 2.157133 3.518688 4.583843 5.523813 6 7 8 9 10 6 H 0.000000 7 H 1.763229 0.000000 8 H 3.068477 2.518450 0.000000 9 H 2.520214 3.069667 1.742373 0.000000 10 H 2.592108 2.551030 2.894404 2.925186 0.000000 11 H 3.768872 3.309996 2.281142 2.894488 1.744502 12 C 3.433501 4.551322 4.183848 2.941077 2.778431 13 C 4.877814 6.074060 5.480650 4.128470 4.214840 14 H 5.148920 6.550250 6.227286 4.747194 4.889017 15 H 5.333172 6.480699 5.485272 4.080152 4.770209 16 H 5.585089 6.616531 6.031498 4.886561 4.455411 17 H 3.286480 4.412144 4.624209 3.575265 2.567381 18 H 2.855656 4.213029 3.884940 2.365102 3.075794 19 H 4.269793 4.768466 3.276014 2.497973 3.057989 20 H 4.528726 4.907800 4.110804 3.647795 2.517518 11 12 13 14 15 11 H 0.000000 12 C 3.491687 0.000000 13 C 4.696308 1.529776 0.000000 14 H 5.609506 2.181718 1.092667 0.000000 15 H 4.924480 2.178211 1.093676 1.764873 0.000000 16 H 4.847148 2.178400 1.093742 1.765020 1.763833 17 H 3.741527 1.096063 2.158500 2.495926 3.075297 18 H 3.828873 1.095139 2.154393 2.500814 2.514946 19 H 2.522113 2.158266 2.762821 3.776279 2.593834 20 H 2.388375 2.149657 2.778935 3.774317 3.162930 16 17 18 19 20 16 H 0.000000 17 H 2.529534 0.000000 18 H 3.072506 1.750395 0.000000 19 H 3.098879 3.058518 2.532020 0.000000 20 H 2.590299 2.485386 3.059297 1.750711 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722987 -0.911130 0.021319 2 6 0 -0.768828 -0.995181 -0.330464 3 6 0 -1.698351 -0.150783 0.575766 4 6 0 -2.499312 0.915425 -0.175837 5 1 0 -3.145162 1.481995 0.499980 6 1 0 -1.837485 1.625993 -0.678634 7 1 0 -3.136105 0.462476 -0.940911 8 1 0 -2.394595 -0.810149 1.101925 9 1 0 -1.106135 0.334439 1.358151 10 1 0 -0.901326 -0.688809 -1.374564 11 1 0 -1.074991 -2.044471 -0.290449 12 6 0 1.360703 0.456846 -0.238615 13 6 0 2.838432 0.513622 0.152933 14 1 0 3.272754 1.492747 -0.062940 15 1 0 2.971687 0.319914 1.221037 16 1 0 3.420614 -0.235029 -0.391914 17 1 0 1.254697 0.703187 -1.301362 18 1 0 0.813324 1.232221 0.307736 19 1 0 0.860386 -1.179893 1.076254 20 1 0 1.268558 -1.667416 -0.554913 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7138173 1.5385584 1.3760909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.2997273416 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001884 -0.000245 -0.000473 Ang= 0.22 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.153258349 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056684 -0.000275800 -0.000028516 2 6 -0.000195198 0.000265337 -0.000039811 3 6 0.000182188 -0.000033446 -0.000040241 4 6 -0.000038438 -0.000042182 0.000013188 5 1 0.000010783 -0.000002186 -0.000010025 6 1 -0.000018478 0.000005087 -0.000011636 7 1 -0.000005514 -0.000010190 0.000015872 8 1 -0.000025311 -0.000015503 -0.000023106 9 1 0.000031967 0.000017708 -0.000012730 10 1 0.000054324 0.000007418 -0.000087741 11 1 0.000014754 -0.000004474 0.000005101 12 6 0.000040771 0.000065863 0.000090697 13 6 -0.000022303 0.000017212 0.000035037 14 1 0.000023416 -0.000021790 0.000017619 15 1 -0.000031725 -0.000012628 -0.000002211 16 1 0.000007416 0.000037228 0.000001213 17 1 -0.000049125 0.000006493 0.000044506 18 1 0.000028242 -0.000020977 -0.000027653 19 1 0.000040288 -0.000002342 0.000076845 20 1 0.000008625 0.000019171 -0.000016407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275800 RMS 0.000068241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327322 RMS 0.000059494 Search for a saddle point. Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00144 0.00247 0.00259 0.00325 0.00497 Eigenvalues --- 0.03781 0.03825 0.03837 0.03843 0.04598 Eigenvalues --- 0.04894 0.04900 0.05163 0.05716 0.05717 Eigenvalues --- 0.05718 0.05718 0.07630 0.07668 0.07708 Eigenvalues --- 0.07750 0.11620 0.11671 0.11676 0.11683 Eigenvalues --- 0.15616 0.15984 0.15990 0.15992 0.16002 Eigenvalues --- 0.16006 0.21794 0.21943 0.21951 0.27285 Eigenvalues --- 0.28500 0.28517 0.28528 0.28589 0.34602 Eigenvalues --- 0.34780 0.34809 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34816 0.34819 0.34829 0.46684 Eigenvectors required to have negative eigenvalues: D27 D21 D25 D26 D19 1 -0.32414 -0.32183 -0.32042 -0.32011 -0.31811 D20 D24 D22 D23 D9 1 -0.31781 -0.31559 -0.31187 -0.31157 0.07320 RFO step: Lambda0=1.101423752D-06 Lambda=-1.96633077D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00602010 RMS(Int)= 0.00001423 Iteration 2 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90079 -0.00017 0.00000 -0.00016 -0.00016 2.90063 R2 2.89419 -0.00003 0.00000 0.00011 0.00011 2.89429 R3 2.07354 -0.00001 0.00000 -0.00005 -0.00005 2.07349 R4 2.07152 0.00001 0.00000 0.00002 0.00002 2.07154 R5 2.92650 0.00009 0.00000 0.00035 0.00035 2.92685 R6 2.07144 -0.00002 0.00000 -0.00006 -0.00006 2.07138 R7 2.06694 -0.00001 0.00000 -0.00004 -0.00004 2.06689 R8 2.89273 -0.00005 0.00000 0.00001 0.00001 2.89274 R9 2.06695 0.00001 0.00000 -0.00005 -0.00005 2.06690 R10 2.06861 0.00002 0.00000 0.00003 0.00003 2.06865 R11 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R12 2.06640 0.00000 0.00000 -0.00002 -0.00002 2.06638 R13 2.06664 0.00001 0.00000 0.00001 0.00001 2.06665 R14 2.89086 -0.00006 0.00000 -0.00006 -0.00006 2.89079 R15 2.07126 0.00002 0.00000 0.00002 0.00002 2.07127 R16 2.06951 0.00001 0.00000 -0.00002 -0.00002 2.06949 R17 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R18 2.06675 0.00001 0.00000 0.00002 0.00002 2.06677 R19 2.06687 0.00000 0.00000 -0.00002 -0.00002 2.06685 A1 1.99839 -0.00033 0.00000 -0.00028 -0.00028 1.99811 A2 1.90563 0.00008 0.00000 0.00001 0.00001 1.90564 A3 1.90227 0.00009 0.00000 -0.00007 -0.00007 1.90220 A4 1.90690 0.00011 0.00000 0.00020 0.00020 1.90710 A5 1.89630 0.00009 0.00000 0.00005 0.00005 1.89635 A6 1.84842 -0.00003 0.00000 0.00012 0.00012 1.84854 A7 2.00354 -0.00029 0.00000 -0.00024 -0.00024 2.00329 A8 1.89700 0.00005 0.00000 -0.00018 -0.00018 1.89682 A9 1.89249 0.00008 0.00000 0.00008 0.00008 1.89257 A10 1.90969 0.00011 0.00000 0.00016 0.00016 1.90985 A11 1.91098 0.00008 0.00000 0.00008 0.00008 1.91105 A12 1.84330 -0.00002 0.00000 0.00013 0.00013 1.84343 A13 1.98944 0.00002 0.00000 0.00015 0.00015 1.98959 A14 1.91226 -0.00002 0.00000 -0.00006 -0.00006 1.91221 A15 1.91263 -0.00001 0.00000 -0.00011 -0.00011 1.91252 A16 1.89970 -0.00000 0.00000 -0.00004 -0.00004 1.89967 A17 1.90209 0.00000 0.00000 0.00010 0.00010 1.90219 A18 1.84187 0.00001 0.00000 -0.00006 -0.00006 1.84181 A19 1.94616 -0.00000 0.00000 -0.00004 -0.00004 1.94612 A20 1.94087 -0.00002 0.00000 0.00001 0.00001 1.94088 A21 1.93873 0.00000 0.00000 0.00001 0.00001 1.93874 A22 1.88081 0.00001 0.00000 0.00000 0.00000 1.88081 A23 1.87880 0.00000 0.00000 0.00001 0.00001 1.87881 A24 1.87537 0.00001 0.00000 -0.00000 -0.00000 1.87537 A25 1.97353 0.00001 0.00000 0.00000 0.00000 1.97353 A26 1.90185 -0.00002 0.00000 -0.00003 -0.00003 1.90182 A27 1.91730 -0.00000 0.00000 0.00011 0.00011 1.91741 A28 1.91055 0.00001 0.00000 -0.00000 -0.00000 1.91055 A29 1.90588 -0.00001 0.00000 -0.00012 -0.00012 1.90577 A30 1.85069 0.00001 0.00000 0.00003 0.00003 1.85072 A31 1.94621 -0.00001 0.00000 -0.00000 -0.00000 1.94620 A32 1.94023 0.00000 0.00000 0.00000 0.00000 1.94023 A33 1.94043 -0.00001 0.00000 -0.00004 -0.00004 1.94038 A34 1.87887 0.00001 0.00000 -0.00001 -0.00001 1.87887 A35 1.87902 0.00001 0.00000 0.00004 0.00004 1.87906 A36 1.87592 0.00000 0.00000 0.00002 0.00002 1.87594 D1 -1.18392 -0.00001 0.00000 0.00206 0.00206 -1.18187 D2 0.96071 -0.00003 0.00000 0.00196 0.00196 0.96267 D3 2.95641 0.00002 0.00000 0.00206 0.00206 2.95847 D4 0.96006 -0.00003 0.00000 0.00212 0.00212 0.96218 D5 3.10469 -0.00005 0.00000 0.00203 0.00203 3.10672 D6 -1.18280 -0.00000 0.00000 0.00213 0.00213 -1.18067 D7 2.97164 0.00003 0.00000 0.00224 0.00224 2.97387 D8 -1.16692 0.00002 0.00000 0.00214 0.00214 -1.16478 D9 0.82878 0.00006 0.00000 0.00224 0.00224 0.83102 D10 3.11854 0.00002 0.00000 0.00560 0.00560 3.12413 D11 -1.03589 0.00003 0.00000 0.00558 0.00558 -1.03031 D12 0.98458 0.00003 0.00000 0.00566 0.00566 0.99025 D13 0.97524 0.00006 0.00000 0.00563 0.00563 0.98088 D14 3.10400 0.00007 0.00000 0.00561 0.00561 3.10961 D15 -1.15871 0.00007 0.00000 0.00570 0.00570 -1.15301 D16 -1.03376 -0.00001 0.00000 0.00536 0.00536 -1.02841 D17 1.09499 -0.00001 0.00000 0.00534 0.00534 1.10033 D18 3.11547 -0.00001 0.00000 0.00542 0.00542 3.12089 D19 2.09120 0.00002 0.00000 -0.00774 -0.00774 2.08346 D20 -2.05866 0.00002 0.00000 -0.00773 -0.00773 -2.06638 D21 -0.04550 0.00002 0.00000 -0.00790 -0.00790 -0.05340 D22 -0.04660 0.00008 0.00000 -0.00745 -0.00745 -0.05405 D23 2.08673 0.00007 0.00000 -0.00744 -0.00744 2.07929 D24 -2.18330 0.00007 0.00000 -0.00761 -0.00761 -2.19091 D25 -2.05910 -0.00001 0.00000 -0.00775 -0.00775 -2.06685 D26 0.07423 -0.00001 0.00000 -0.00773 -0.00773 0.06650 D27 2.08738 -0.00002 0.00000 -0.00790 -0.00790 2.07948 D28 3.13517 0.00001 0.00000 0.00012 0.00012 3.13529 D29 -1.04832 0.00001 0.00000 0.00011 0.00011 -1.04821 D30 1.03948 0.00001 0.00000 0.00012 0.00012 1.03961 D31 0.99495 0.00002 0.00000 0.00012 0.00012 0.99507 D32 3.09465 0.00002 0.00000 0.00010 0.00010 3.09475 D33 -1.10073 0.00002 0.00000 0.00012 0.00012 -1.10061 D34 -1.00555 0.00001 0.00000 0.00016 0.00016 -1.00539 D35 1.09415 0.00001 0.00000 0.00015 0.00015 1.09429 D36 -3.10123 0.00001 0.00000 0.00016 0.00016 -3.10107 D37 3.12012 0.00002 0.00000 0.00456 0.00456 3.12469 D38 -1.06623 0.00002 0.00000 0.00455 0.00455 -1.06168 D39 1.02298 0.00002 0.00000 0.00454 0.00454 1.02752 D40 0.99625 0.00003 0.00000 0.00460 0.00460 1.00085 D41 3.09308 0.00003 0.00000 0.00458 0.00458 3.09767 D42 -1.10089 0.00004 0.00000 0.00458 0.00458 -1.09632 D43 -1.02274 0.00001 0.00000 0.00462 0.00462 -1.01812 D44 1.07409 0.00001 0.00000 0.00461 0.00461 1.07870 D45 -3.11989 0.00002 0.00000 0.00460 0.00460 -3.11528 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.023264 0.001800 NO RMS Displacement 0.006021 0.001200 NO Predicted change in Energy=-4.320311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160726 -0.335544 0.013006 2 6 0 -0.073767 -0.205609 1.524363 3 6 0 1.059743 -0.781258 2.409028 4 6 0 1.724265 0.253420 3.320681 5 1 0 2.512122 -0.196771 3.930161 6 1 0 2.174017 1.062534 2.738652 7 1 0 0.995856 0.704166 4.000580 8 1 0 0.665976 -1.594295 3.025650 9 1 0 1.824356 -1.239317 1.773518 10 1 0 -0.223488 0.852864 1.766679 11 1 0 -1.017124 -0.700701 1.771865 12 6 0 1.309585 0.521336 -0.527048 13 6 0 1.530561 0.348915 -2.030894 14 1 0 2.343599 0.983500 -2.391710 15 1 0 1.783758 -0.686270 -2.276722 16 1 0 0.630574 0.609892 -2.594955 17 1 0 1.102308 1.574839 -0.306733 18 1 0 2.236338 0.277982 0.003246 19 1 0 0.347204 -1.388292 -0.233757 20 1 0 -0.759648 -0.061392 -0.515610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534949 0.000000 3 C 2.597655 1.548821 0.000000 4 C 3.705704 2.582709 1.530771 0.000000 5 H 4.570823 3.531963 2.182860 1.093095 0.000000 6 H 3.665666 2.852231 2.179410 1.093481 1.766312 7 H 4.204662 2.846654 2.177982 1.093625 1.765137 8 H 3.303900 2.174749 1.093757 2.149667 2.485853 9 H 2.585319 2.175661 1.094680 2.152207 2.492195 10 H 2.152975 1.096129 2.174775 2.562810 3.642245 11 H 2.148082 1.093754 2.173900 3.290045 4.167465 12 C 1.531594 2.578837 3.221757 3.879273 4.672097 13 C 2.553911 3.939698 4.605635 5.355931 6.065923 14 H 3.505349 4.753237 5.273494 5.792063 6.433311 15 H 2.828444 4.257896 4.742306 5.676043 6.268613 16 H 2.813551 4.257924 5.211461 6.026440 6.838718 17 H 2.153689 2.811772 3.595603 3.910385 4.803899 18 H 2.164411 2.807890 2.879957 3.356814 3.965112 19 H 1.097244 2.160310 2.803661 4.150367 4.841984 20 H 1.096213 2.157017 3.518792 4.581055 5.521566 6 7 8 9 10 6 H 0.000000 7 H 1.763222 0.000000 8 H 3.068436 2.518379 0.000000 9 H 2.520370 3.069747 1.742323 0.000000 10 H 2.595520 2.549358 2.892186 2.927616 0.000000 11 H 3.771878 3.315557 2.281078 2.892079 1.744549 12 C 3.421248 4.542166 4.184710 2.942362 2.778743 13 C 4.865374 6.065542 5.485637 4.133080 4.213338 14 H 5.133772 6.538793 6.229546 4.749700 4.888681 15 H 5.325842 6.477547 5.494460 4.088025 4.769388 16 H 5.570858 6.606315 6.037458 4.891650 4.451102 17 H 3.268851 4.395719 4.619370 3.573272 2.564766 18 H 2.846376 4.207031 3.886694 2.367655 3.080736 19 H 4.263685 4.767467 3.281431 2.496663 3.057812 20 H 4.523254 4.905492 4.113724 3.647560 2.516382 11 12 13 14 15 11 H 0.000000 12 C 3.491698 0.000000 13 C 4.696102 1.529743 0.000000 14 H 5.609488 2.181684 1.092665 0.000000 15 H 4.923028 2.178189 1.093685 1.764873 0.000000 16 H 4.847853 2.178333 1.093732 1.765034 1.763842 17 H 3.740408 1.096071 2.158477 2.497522 3.075361 18 H 3.830255 1.095128 2.154270 2.499014 2.516517 19 H 2.521248 2.158443 2.765488 3.777268 2.594268 20 H 2.389049 2.149751 2.776598 3.773817 3.156089 16 17 18 19 20 16 H 0.000000 17 H 2.527769 0.000000 18 H 3.072342 1.750414 0.000000 19 H 3.106170 3.058701 2.530112 0.000000 20 H 2.589790 2.487522 3.059464 1.750778 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722139 -0.911961 0.021677 2 6 0 -0.769172 -0.997030 -0.331627 3 6 0 -1.700085 -0.153531 0.574330 4 6 0 -2.493200 0.919680 -0.175634 5 1 0 -3.140092 1.485289 0.499995 6 1 0 -1.826174 1.630217 -0.671532 7 1 0 -3.128043 0.473197 -0.946115 8 1 0 -2.401476 -0.812878 1.093577 9 1 0 -1.109862 0.325214 1.362216 10 1 0 -0.900667 -0.690198 -1.375687 11 1 0 -1.074627 -2.046532 -0.292384 12 6 0 1.358009 0.457642 -0.234521 13 6 0 2.837300 0.513454 0.151090 14 1 0 3.268988 1.495262 -0.057754 15 1 0 2.975549 0.310290 1.216809 16 1 0 3.418341 -0.229207 -0.403073 17 1 0 1.247414 0.708862 -1.295666 18 1 0 0.812606 1.230195 0.317748 19 1 0 0.858949 -1.183167 1.076037 20 1 0 1.269145 -1.666067 -0.556069 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6990018 1.5415890 1.3774846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3390258961 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001182 0.000109 0.000241 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.153259058 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038321 -0.000193912 -0.000036292 2 6 -0.000106250 0.000197234 -0.000002335 3 6 0.000106351 -0.000010072 -0.000051258 4 6 -0.000027116 -0.000029616 -0.000011744 5 1 0.000012619 -0.000000920 -0.000012517 6 1 -0.000014197 0.000011417 -0.000004055 7 1 -0.000004683 -0.000018789 0.000010552 8 1 -0.000037637 -0.000008953 0.000003273 9 1 0.000017417 0.000014326 -0.000011848 10 1 0.000046950 0.000010256 -0.000041071 11 1 0.000011488 -0.000024421 -0.000002446 12 6 0.000026123 0.000040302 0.000070758 13 6 -0.000022910 0.000007969 0.000022822 14 1 0.000015682 -0.000011961 0.000012331 15 1 -0.000017386 -0.000008528 -0.000001964 16 1 0.000004655 0.000022892 -0.000004245 17 1 -0.000044009 0.000007192 0.000028705 18 1 0.000014549 -0.000029015 -0.000002761 19 1 0.000047771 0.000000375 0.000049869 20 1 0.000008902 0.000024223 -0.000015774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197234 RMS 0.000047236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246636 RMS 0.000044488 Search for a saddle point. Step number 22 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00121 0.00224 0.00265 0.00331 0.00532 Eigenvalues --- 0.03773 0.03823 0.03837 0.03842 0.04577 Eigenvalues --- 0.04894 0.04899 0.05101 0.05716 0.05717 Eigenvalues --- 0.05718 0.05718 0.07630 0.07664 0.07707 Eigenvalues --- 0.07751 0.11604 0.11671 0.11676 0.11683 Eigenvalues --- 0.15612 0.15984 0.15990 0.15992 0.16002 Eigenvalues --- 0.16006 0.21775 0.21942 0.21950 0.27229 Eigenvalues --- 0.28498 0.28505 0.28521 0.28583 0.34597 Eigenvalues --- 0.34776 0.34807 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34815 0.34819 0.34829 0.45768 Eigenvectors required to have negative eigenvalues: D27 D25 D26 D21 D19 1 0.32343 0.32288 0.32128 0.31975 0.31919 D20 D24 D22 D23 D30 1 0.31760 0.31283 0.31228 0.31068 -0.07848 RFO step: Lambda0=3.258642917D-08 Lambda=-1.25806614D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00307697 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90063 -0.00011 0.00000 -0.00005 -0.00005 2.90059 R2 2.89429 -0.00005 0.00000 -0.00011 -0.00011 2.89419 R3 2.07349 -0.00000 0.00000 -0.00003 -0.00003 2.07346 R4 2.07154 0.00001 0.00000 0.00002 0.00002 2.07156 R5 2.92685 0.00001 0.00000 0.00020 0.00020 2.92705 R6 2.07138 -0.00001 0.00000 -0.00003 -0.00003 2.07135 R7 2.06689 0.00000 0.00000 -0.00001 -0.00001 2.06689 R8 2.89274 -0.00005 0.00000 -0.00011 -0.00011 2.89263 R9 2.06690 0.00002 0.00000 0.00002 0.00002 2.06692 R10 2.06865 0.00001 0.00000 -0.00001 -0.00001 2.06863 R11 2.06565 0.00000 0.00000 0.00001 0.00001 2.06566 R12 2.06638 0.00001 0.00000 0.00001 0.00001 2.06639 R13 2.06665 0.00000 0.00000 -0.00001 -0.00001 2.06664 R14 2.89079 -0.00003 0.00000 -0.00002 -0.00002 2.89078 R15 2.07127 0.00002 0.00000 0.00002 0.00002 2.07129 R16 2.06949 0.00002 0.00000 0.00001 0.00001 2.06950 R17 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R18 2.06677 0.00000 0.00000 0.00002 0.00002 2.06678 R19 2.06685 0.00000 0.00000 -0.00001 -0.00001 2.06685 A1 1.99811 -0.00025 0.00000 -0.00036 -0.00036 1.99775 A2 1.90564 0.00006 0.00000 0.00010 0.00010 1.90574 A3 1.90220 0.00008 0.00000 0.00019 0.00019 1.90239 A4 1.90710 0.00007 0.00000 -0.00000 -0.00000 1.90710 A5 1.89635 0.00006 0.00000 -0.00010 -0.00010 1.89624 A6 1.84854 -0.00001 0.00000 0.00022 0.00022 1.84877 A7 2.00329 -0.00023 0.00000 -0.00023 -0.00023 2.00306 A8 1.89682 0.00005 0.00000 -0.00009 -0.00009 1.89673 A9 1.89257 0.00006 0.00000 0.00002 0.00002 1.89259 A10 1.90985 0.00007 0.00000 0.00015 0.00015 1.91000 A11 1.91105 0.00006 0.00000 -0.00000 -0.00001 1.91105 A12 1.84343 -0.00001 0.00000 0.00019 0.00019 1.84362 A13 1.98959 0.00001 0.00000 0.00007 0.00007 1.98966 A14 1.91221 -0.00001 0.00000 0.00006 0.00006 1.91226 A15 1.91252 -0.00001 0.00000 -0.00001 -0.00001 1.91250 A16 1.89967 -0.00000 0.00000 -0.00004 -0.00004 1.89963 A17 1.90219 0.00000 0.00000 -0.00011 -0.00011 1.90208 A18 1.84181 0.00001 0.00000 0.00002 0.00002 1.84183 A19 1.94612 -0.00000 0.00000 0.00004 0.00004 1.94616 A20 1.94088 -0.00000 0.00000 0.00002 0.00002 1.94091 A21 1.93874 -0.00001 0.00000 -0.00011 -0.00011 1.93863 A22 1.88081 0.00000 0.00000 0.00001 0.00001 1.88083 A23 1.87881 0.00001 0.00000 0.00001 0.00001 1.87882 A24 1.87537 0.00001 0.00000 0.00003 0.00003 1.87540 A25 1.97353 0.00001 0.00000 -0.00002 -0.00002 1.97351 A26 1.90182 -0.00002 0.00000 -0.00015 -0.00015 1.90167 A27 1.91741 -0.00002 0.00000 -0.00006 -0.00006 1.91735 A28 1.91055 0.00001 0.00000 0.00005 0.00005 1.91060 A29 1.90577 0.00001 0.00000 0.00008 0.00008 1.90584 A30 1.85072 0.00001 0.00000 0.00011 0.00011 1.85083 A31 1.94620 -0.00001 0.00000 -0.00005 -0.00005 1.94615 A32 1.94023 0.00000 0.00000 0.00001 0.00001 1.94025 A33 1.94038 0.00000 0.00000 0.00004 0.00004 1.94043 A34 1.87887 0.00001 0.00000 -0.00002 -0.00002 1.87884 A35 1.87906 0.00000 0.00000 0.00002 0.00002 1.87907 A36 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 D1 -1.18187 -0.00000 0.00000 0.00066 0.00066 -1.18121 D2 0.96267 -0.00002 0.00000 0.00062 0.00062 0.96329 D3 2.95847 0.00002 0.00000 0.00081 0.00081 2.95928 D4 0.96218 -0.00003 0.00000 0.00047 0.00047 0.96266 D5 3.10672 -0.00005 0.00000 0.00044 0.00044 3.10715 D6 -1.18067 -0.00000 0.00000 0.00063 0.00063 -1.18004 D7 2.97387 0.00003 0.00000 0.00089 0.00089 2.97477 D8 -1.16478 0.00001 0.00000 0.00086 0.00086 -1.16392 D9 0.83102 0.00006 0.00000 0.00105 0.00105 0.83207 D10 3.12413 0.00001 0.00000 0.00423 0.00423 3.12836 D11 -1.03031 0.00001 0.00000 0.00417 0.00417 -1.02614 D12 0.99025 0.00001 0.00000 0.00418 0.00418 0.99443 D13 0.98088 0.00005 0.00000 0.00435 0.00435 0.98523 D14 3.10961 0.00005 0.00000 0.00430 0.00430 3.11392 D15 -1.15301 0.00004 0.00000 0.00431 0.00431 -1.14870 D16 -1.02841 -0.00001 0.00000 0.00415 0.00415 -1.02426 D17 1.10033 -0.00001 0.00000 0.00410 0.00410 1.10443 D18 3.12089 -0.00001 0.00000 0.00411 0.00411 3.12500 D19 2.08346 0.00001 0.00000 -0.00100 -0.00100 2.08246 D20 -2.06638 0.00001 0.00000 -0.00095 -0.00095 -2.06733 D21 -0.05340 0.00001 0.00000 -0.00090 -0.00090 -0.05430 D22 -0.05405 0.00004 0.00000 -0.00083 -0.00083 -0.05489 D23 2.07929 0.00004 0.00000 -0.00079 -0.00079 2.07850 D24 -2.19091 0.00004 0.00000 -0.00074 -0.00074 -2.19165 D25 -2.06685 -0.00002 0.00000 -0.00114 -0.00114 -2.06799 D26 0.06650 -0.00002 0.00000 -0.00109 -0.00109 0.06540 D27 2.07948 -0.00002 0.00000 -0.00104 -0.00104 2.07844 D28 3.13529 0.00001 0.00000 -0.00065 -0.00065 3.13464 D29 -1.04821 0.00001 0.00000 -0.00059 -0.00059 -1.04881 D30 1.03961 0.00001 0.00000 -0.00061 -0.00061 1.03900 D31 0.99507 0.00002 0.00000 -0.00075 -0.00075 0.99432 D32 3.09475 0.00002 0.00000 -0.00069 -0.00069 3.09407 D33 -1.10061 0.00002 0.00000 -0.00071 -0.00071 -1.10132 D34 -1.00539 0.00000 0.00000 -0.00070 -0.00070 -1.00609 D35 1.09429 0.00000 0.00000 -0.00064 -0.00064 1.09366 D36 -3.10107 0.00000 0.00000 -0.00066 -0.00066 -3.10173 D37 3.12469 0.00001 0.00000 0.00401 0.00401 3.12869 D38 -1.06168 0.00001 0.00000 0.00395 0.00395 -1.05773 D39 1.02752 0.00001 0.00000 0.00399 0.00399 1.03151 D40 1.00085 0.00003 0.00000 0.00418 0.00418 1.00503 D41 3.09767 0.00002 0.00000 0.00412 0.00412 3.10179 D42 -1.09632 0.00003 0.00000 0.00416 0.00416 -1.09215 D43 -1.01812 0.00000 0.00000 0.00397 0.00397 -1.01415 D44 1.07870 -0.00000 0.00000 0.00392 0.00392 1.08262 D45 -3.11528 0.00000 0.00000 0.00396 0.00396 -3.11133 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.015970 0.001800 NO RMS Displacement 0.003077 0.001200 NO Predicted change in Energy=-6.127388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161605 -0.337487 0.012942 2 6 0 -0.074007 -0.206633 1.524020 3 6 0 1.059596 -0.780919 2.409633 4 6 0 1.723881 0.254994 3.319963 5 1 0 2.511314 -0.194392 3.930591 6 1 0 2.174102 1.063115 2.736910 7 1 0 0.995150 0.706901 3.998739 8 1 0 0.665980 -1.593242 3.027308 9 1 0 1.824392 -1.239601 1.774806 10 1 0 -0.224642 0.851914 1.765376 11 1 0 -1.017074 -0.702386 1.771287 12 6 0 1.310821 0.519338 -0.526281 13 6 0 1.529501 0.350778 -2.030890 14 1 0 2.345544 0.982294 -2.390299 15 1 0 1.777074 -0.684892 -2.280414 16 1 0 0.630403 0.618343 -2.593273 17 1 0 1.105065 1.572468 -0.302738 18 1 0 2.237933 0.273277 0.002139 19 1 0 0.348574 -1.390303 -0.233099 20 1 0 -0.758250 -0.063566 -0.516719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534924 0.000000 3 C 2.597527 1.548926 0.000000 4 C 3.705148 2.582811 1.530715 0.000000 5 H 4.570513 3.532085 2.182845 1.093100 0.000000 6 H 3.664947 2.852605 2.179379 1.093485 1.766327 7 H 4.203822 2.846379 2.177847 1.093620 1.765142 8 H 3.304197 2.174889 1.093767 2.149600 2.485550 9 H 2.585118 2.175738 1.094673 2.152075 2.492335 10 H 2.152879 1.096114 2.174966 2.563161 3.642578 11 H 2.148072 1.093749 2.173985 3.290563 4.167754 12 C 1.531538 2.578472 3.220772 3.877381 4.670579 13 C 2.553840 3.939458 4.606495 5.355239 6.066335 14 H 3.505279 4.752859 5.272753 5.789864 6.431619 15 H 2.826643 4.257810 4.745581 5.678947 6.273459 16 H 2.815269 4.257802 5.212601 6.024456 6.838068 17 H 2.153532 2.809351 3.591302 3.904181 4.797958 18 H 2.164321 2.809181 2.880248 3.357459 3.965625 19 H 1.097230 2.160351 2.803736 4.150026 4.841897 20 H 1.096224 2.157144 3.518905 4.580674 5.521389 6 7 8 9 10 6 H 0.000000 7 H 1.763244 0.000000 8 H 3.068387 2.518469 0.000000 9 H 2.520009 3.069592 1.742339 0.000000 10 H 2.596624 2.548889 2.892139 2.927980 0.000000 11 H 3.772668 3.316124 2.281202 2.891806 1.744658 12 C 3.418971 4.539894 4.184114 2.941534 2.778479 13 C 4.863625 6.063726 5.487281 4.135165 4.211863 14 H 5.130712 6.535994 6.229349 4.749370 4.887995 15 H 5.327917 6.478908 5.498322 4.093256 4.768339 16 H 5.567017 6.602689 6.040141 4.894658 4.447862 17 H 3.262168 4.389076 4.615595 3.569503 2.562111 18 H 2.847260 4.207772 3.886718 2.366888 3.083521 19 H 4.262953 4.767051 3.282100 2.496484 3.057779 20 H 4.522632 4.904833 4.114422 3.647490 2.516108 11 12 13 14 15 11 H 0.000000 12 C 3.491493 0.000000 13 C 4.695822 1.529732 0.000000 14 H 5.609291 2.181638 1.092663 0.000000 15 H 4.921773 2.178197 1.093694 1.764862 0.000000 16 H 4.848493 2.178354 1.093729 1.765040 1.763847 17 H 3.738985 1.096079 2.158514 2.499001 3.075463 18 H 3.831040 1.095131 2.154319 2.497609 2.518041 19 H 2.521068 2.158380 2.767311 3.777647 2.594170 20 H 2.389571 2.149633 2.774563 3.773283 3.150323 16 17 18 19 20 16 H 0.000000 17 H 2.526304 0.000000 18 H 3.072359 1.750496 0.000000 19 H 3.111994 3.058617 2.528342 0.000000 20 H 2.589485 2.488843 3.059377 1.750922 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722046 -0.911969 0.022212 2 6 0 -0.768924 -0.997142 -0.332398 3 6 0 -1.700579 -0.154376 0.573658 4 6 0 -2.492298 0.920233 -0.175665 5 1 0 -3.140208 1.484781 0.499883 6 1 0 -1.824387 1.631518 -0.669302 7 1 0 -3.125956 0.475084 -0.947886 8 1 0 -2.402907 -0.814056 1.091232 9 1 0 -1.111046 0.323078 1.362834 10 1 0 -0.899531 -0.689522 -1.376321 11 1 0 -1.074209 -2.046721 -0.294042 12 6 0 1.357069 0.458379 -0.231758 13 6 0 2.837529 0.513034 0.149468 14 1 0 3.267508 1.496723 -0.053970 15 1 0 2.979428 0.302688 1.213323 16 1 0 3.417561 -0.225169 -0.411658 17 1 0 1.243169 0.712660 -1.291832 18 1 0 0.813285 1.229190 0.324533 19 1 0 0.858202 -1.184373 1.076333 20 1 0 1.270033 -1.664841 -0.556234 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6994974 1.5420547 1.3776435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3508219847 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000583 0.000001 0.000008 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) = -237.153259874 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033452 -0.000153227 -0.000030771 2 6 -0.000070540 0.000126158 0.000002532 3 6 0.000077125 -0.000015781 -0.000063080 4 6 -0.000031391 -0.000002474 -0.000001071 5 1 0.000011872 -0.000001039 -0.000018765 6 1 -0.000017185 0.000011796 0.000001108 7 1 0.000001422 -0.000011545 0.000019317 8 1 -0.000045314 -0.000001055 -0.000003606 9 1 0.000007439 0.000001762 -0.000016991 10 1 0.000045923 0.000008016 -0.000021915 11 1 0.000008583 -0.000017208 0.000006844 12 6 0.000028346 0.000040599 0.000049745 13 6 -0.000004011 0.000008008 0.000021225 14 1 0.000008954 -0.000003113 0.000003890 15 1 -0.000005377 -0.000005204 0.000001387 16 1 0.000001897 0.000010724 0.000001492 17 1 -0.000022076 0.000012142 0.000009525 18 1 0.000010322 -0.000019454 -0.000004718 19 1 0.000028990 -0.000001118 0.000036752 20 1 -0.000001527 0.000012012 0.000007100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153227 RMS 0.000035095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182818 RMS 0.000033644 Search for a saddle point. Step number 23 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00135 0.00212 0.00266 0.00330 0.00774 Eigenvalues --- 0.03767 0.03822 0.03837 0.03841 0.04546 Eigenvalues --- 0.04894 0.04899 0.05047 0.05716 0.05717 Eigenvalues --- 0.05718 0.05718 0.07630 0.07661 0.07708 Eigenvalues --- 0.07756 0.11594 0.11671 0.11676 0.11683 Eigenvalues --- 0.15608 0.15984 0.15990 0.15992 0.16002 Eigenvalues --- 0.16006 0.21760 0.21941 0.21951 0.27191 Eigenvalues --- 0.28491 0.28502 0.28520 0.28588 0.34594 Eigenvalues --- 0.34773 0.34807 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34815 0.34819 0.34829 0.45147 Eigenvectors required to have negative eigenvalues: D27 D25 D21 D26 D19 1 -0.32296 -0.32095 -0.32089 -0.31996 -0.31888 D20 D24 D22 D23 D33 1 -0.31789 -0.31559 -0.31359 -0.31260 0.09153 RFO step: Lambda0=7.498830929D-08 Lambda=-5.77887221D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239986 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90059 -0.00008 0.00000 -0.00006 -0.00006 2.90053 R2 2.89419 0.00000 0.00000 0.00012 0.00012 2.89430 R3 2.07346 -0.00000 0.00000 -0.00003 -0.00003 2.07344 R4 2.07156 0.00000 0.00000 0.00000 0.00000 2.07157 R5 2.92705 -0.00003 0.00000 -0.00005 -0.00005 2.92699 R6 2.07135 -0.00000 0.00000 -0.00003 -0.00003 2.07133 R7 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R8 2.89263 -0.00001 0.00000 -0.00000 -0.00000 2.89263 R9 2.06692 0.00001 0.00000 0.00002 0.00002 2.06694 R10 2.06863 0.00001 0.00000 0.00002 0.00002 2.06865 R11 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R12 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R13 2.06664 0.00001 0.00000 0.00001 0.00001 2.06666 R14 2.89078 -0.00003 0.00000 -0.00007 -0.00007 2.89071 R15 2.07129 0.00002 0.00000 0.00003 0.00003 2.07132 R16 2.06950 0.00001 0.00000 0.00000 0.00000 2.06950 R17 2.06483 0.00000 0.00000 0.00001 0.00001 2.06484 R18 2.06678 0.00000 0.00000 0.00002 0.00002 2.06680 R19 2.06685 0.00000 0.00000 -0.00001 -0.00001 2.06684 A1 1.99775 -0.00018 0.00000 -0.00042 -0.00042 1.99732 A2 1.90574 0.00004 0.00000 -0.00005 -0.00005 1.90569 A3 1.90239 0.00005 0.00000 0.00003 0.00003 1.90242 A4 1.90710 0.00006 0.00000 0.00013 0.00013 1.90722 A5 1.89624 0.00005 0.00000 0.00008 0.00008 1.89633 A6 1.84877 -0.00001 0.00000 0.00029 0.00029 1.84906 A7 2.00306 -0.00018 0.00000 -0.00050 -0.00050 2.00256 A8 1.89673 0.00005 0.00000 0.00009 0.00009 1.89682 A9 1.89259 0.00006 0.00000 0.00022 0.00022 1.89281 A10 1.91000 0.00005 0.00000 -0.00000 -0.00000 1.91000 A11 1.91105 0.00004 0.00000 -0.00009 -0.00009 1.91096 A12 1.84362 -0.00001 0.00000 0.00036 0.00036 1.84398 A13 1.98966 -0.00000 0.00000 -0.00000 -0.00000 1.98966 A14 1.91226 -0.00001 0.00000 -0.00015 -0.00015 1.91212 A15 1.91250 -0.00002 0.00000 -0.00020 -0.00020 1.91230 A16 1.89963 0.00001 0.00000 0.00005 0.00005 1.89968 A17 1.90208 0.00001 0.00000 0.00017 0.00017 1.90226 A18 1.84183 0.00001 0.00000 0.00014 0.00014 1.84197 A19 1.94616 -0.00001 0.00000 -0.00008 -0.00008 1.94609 A20 1.94091 0.00000 0.00000 0.00007 0.00007 1.94097 A21 1.93863 0.00001 0.00000 0.00007 0.00007 1.93870 A22 1.88083 0.00000 0.00000 -0.00004 -0.00004 1.88079 A23 1.87882 0.00000 0.00000 -0.00001 -0.00001 1.87881 A24 1.87540 -0.00000 0.00000 -0.00002 -0.00002 1.87539 A25 1.97351 0.00001 0.00000 0.00007 0.00007 1.97358 A26 1.90167 -0.00001 0.00000 -0.00006 -0.00006 1.90161 A27 1.91735 -0.00001 0.00000 0.00000 0.00000 1.91735 A28 1.91060 -0.00000 0.00000 -0.00005 -0.00005 1.91056 A29 1.90584 -0.00000 0.00000 -0.00009 -0.00009 1.90576 A30 1.85083 0.00001 0.00000 0.00012 0.00012 1.85096 A31 1.94615 -0.00000 0.00000 0.00003 0.00003 1.94619 A32 1.94025 -0.00000 0.00000 -0.00002 -0.00002 1.94023 A33 1.94043 -0.00000 0.00000 -0.00001 -0.00001 1.94042 A34 1.87884 0.00000 0.00000 -0.00002 -0.00002 1.87882 A35 1.87907 0.00000 0.00000 0.00001 0.00001 1.87908 A36 1.87594 0.00000 0.00000 0.00001 0.00001 1.87595 D1 -1.18121 -0.00000 0.00000 0.00061 0.00061 -1.18060 D2 0.96329 -0.00002 0.00000 0.00033 0.00033 0.96362 D3 2.95928 0.00002 0.00000 0.00091 0.00091 2.96019 D4 0.96266 -0.00002 0.00000 0.00044 0.00044 0.96310 D5 3.10715 -0.00004 0.00000 0.00016 0.00016 3.10731 D6 -1.18004 0.00000 0.00000 0.00074 0.00074 -1.17930 D7 2.97477 0.00001 0.00000 0.00078 0.00078 2.97554 D8 -1.16392 -0.00001 0.00000 0.00050 0.00050 -1.16343 D9 0.83207 0.00004 0.00000 0.00108 0.00108 0.83315 D10 3.12836 0.00000 0.00000 0.00264 0.00264 3.13100 D11 -1.02614 0.00000 0.00000 0.00258 0.00258 -1.02356 D12 0.99443 0.00001 0.00000 0.00270 0.00270 0.99713 D13 0.98523 0.00003 0.00000 0.00290 0.00290 0.98813 D14 3.11392 0.00003 0.00000 0.00285 0.00285 3.11677 D15 -1.14870 0.00003 0.00000 0.00297 0.00297 -1.14573 D16 -1.02426 -0.00002 0.00000 0.00244 0.00244 -1.02181 D17 1.10443 -0.00002 0.00000 0.00239 0.00239 1.10682 D18 3.12500 -0.00001 0.00000 0.00251 0.00251 3.12750 D19 2.08246 0.00001 0.00000 -0.00212 -0.00212 2.08035 D20 -2.06733 0.00001 0.00000 -0.00216 -0.00216 -2.06949 D21 -0.05430 0.00001 0.00000 -0.00219 -0.00219 -0.05648 D22 -0.05489 0.00004 0.00000 -0.00188 -0.00188 -0.05676 D23 2.07850 0.00003 0.00000 -0.00192 -0.00192 2.07659 D24 -2.19165 0.00003 0.00000 -0.00195 -0.00195 -2.19360 D25 -2.06799 -0.00001 0.00000 -0.00226 -0.00226 -2.07024 D26 0.06540 -0.00001 0.00000 -0.00230 -0.00230 0.06311 D27 2.07844 -0.00001 0.00000 -0.00233 -0.00233 2.07611 D28 3.13464 0.00001 0.00000 0.00069 0.00069 3.13533 D29 -1.04881 0.00001 0.00000 0.00063 0.00063 -1.04817 D30 1.03900 0.00001 0.00000 0.00071 0.00071 1.03970 D31 0.99432 0.00003 0.00000 0.00084 0.00084 0.99516 D32 3.09407 0.00002 0.00000 0.00078 0.00078 3.09485 D33 -1.10132 0.00003 0.00000 0.00086 0.00086 -1.10046 D34 -1.00609 0.00000 0.00000 0.00056 0.00056 -1.00553 D35 1.09366 0.00000 0.00000 0.00050 0.00050 1.09416 D36 -3.10173 0.00000 0.00000 0.00057 0.00057 -3.10116 D37 3.12869 0.00001 0.00000 0.00268 0.00268 3.13137 D38 -1.05773 0.00001 0.00000 0.00266 0.00266 -1.05507 D39 1.03151 0.00001 0.00000 0.00265 0.00265 1.03416 D40 1.00503 0.00001 0.00000 0.00273 0.00273 1.00776 D41 3.10179 0.00001 0.00000 0.00271 0.00271 3.10451 D42 -1.09215 0.00001 0.00000 0.00271 0.00271 -1.08945 D43 -1.01415 -0.00000 0.00000 0.00266 0.00266 -1.01148 D44 1.08262 -0.00000 0.00000 0.00264 0.00264 1.08526 D45 -3.11133 0.00000 0.00000 0.00264 0.00264 -3.10869 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010943 0.001800 NO RMS Displacement 0.002400 0.001200 NO Predicted change in Energy=-2.514463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161853 -0.339011 0.013043 2 6 0 -0.074887 -0.207677 1.523871 3 6 0 1.058925 -0.780893 2.409859 4 6 0 1.724163 0.256327 3.318000 5 1 0 2.512184 -0.192267 3.928451 6 1 0 2.173891 1.063583 2.733370 7 1 0 0.996190 0.709286 3.996899 8 1 0 0.665130 -1.591911 3.029149 9 1 0 1.823025 -1.241047 1.775240 10 1 0 -0.226225 0.850854 1.764793 11 1 0 -1.017557 -0.704256 1.770987 12 6 0 1.311478 0.518082 -0.525055 13 6 0 1.529484 0.352309 -2.030035 14 1 0 2.347586 0.981947 -2.388074 15 1 0 1.773629 -0.683600 -2.281971 16 1 0 0.631226 0.624134 -2.591710 17 1 0 1.106461 1.570931 -0.299438 18 1 0 2.238656 0.270333 0.002460 19 1 0 0.349346 -1.391855 -0.232417 20 1 0 -0.757595 -0.065269 -0.517422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534893 0.000000 3 C 2.597062 1.548897 0.000000 4 C 3.703780 2.582786 1.530715 0.000000 5 H 4.569027 3.532022 2.182787 1.093098 0.000000 6 H 3.662751 2.852366 2.179426 1.093485 1.766301 7 H 4.203113 2.846734 2.177904 1.093628 1.765141 8 H 3.304534 2.174763 1.093775 2.149644 2.485831 9 H 2.584280 2.175571 1.094683 2.152211 2.492227 10 H 2.152909 1.096100 2.174930 2.563187 3.642581 11 H 2.148203 1.093747 2.173892 3.291352 4.168435 12 C 1.531599 2.578145 3.219448 3.874003 4.666905 13 C 2.553920 3.939269 4.606326 5.352438 6.063483 14 H 3.505384 4.752567 5.271472 5.785712 6.426847 15 H 2.825536 4.257693 4.746951 5.678520 6.273453 16 H 2.816504 4.257759 5.212747 6.021169 6.834985 17 H 2.153557 2.807755 3.587984 3.898153 4.791656 18 H 2.164376 2.809923 2.879655 3.355250 3.962603 19 H 1.097216 2.160277 2.803284 4.148745 4.840423 20 H 1.096226 2.157139 3.518642 4.579630 5.520269 6 7 8 9 10 6 H 0.000000 7 H 1.763239 0.000000 8 H 3.068467 2.518263 0.000000 9 H 2.520404 3.069727 1.742445 0.000000 10 H 2.596912 2.548850 2.891403 2.928410 0.000000 11 H 3.773164 3.317825 2.280864 2.890859 1.744881 12 C 3.414478 4.536964 4.183564 2.940676 2.778250 13 C 4.859136 6.061005 5.488392 4.135828 4.210913 14 H 5.125039 6.532113 6.229102 4.748689 4.887535 15 H 5.326022 6.478330 5.501073 4.095626 4.767628 16 H 5.561422 6.599260 6.042025 4.895870 4.445869 17 H 3.254955 4.383276 4.612791 3.567208 2.560394 18 H 2.844523 4.206180 3.886488 2.366383 3.085201 19 H 4.260755 4.766583 3.282919 2.495027 3.057757 20 H 4.520571 4.904569 4.114967 3.646691 2.515978 11 12 13 14 15 11 H 0.000000 12 C 3.491464 0.000000 13 C 4.695904 1.529697 0.000000 14 H 5.609389 2.181634 1.092669 0.000000 15 H 4.921139 2.178159 1.093704 1.764860 0.000000 16 H 4.849353 2.178314 1.093725 1.765046 1.763857 17 H 3.738260 1.096096 2.158461 2.499939 3.075462 18 H 3.831505 1.095131 2.154224 2.496580 2.518902 19 H 2.520881 2.158516 2.768802 3.778195 2.594394 20 H 2.390125 2.149749 2.773644 3.773347 3.146913 16 17 18 19 20 16 H 0.000000 17 H 2.525230 0.000000 18 H 3.072251 1.750589 0.000000 19 H 3.116076 3.058728 2.527356 0.000000 20 H 2.589744 2.489855 3.059482 1.751107 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721653 -0.912454 0.022569 2 6 0 -0.769045 -0.997778 -0.333008 3 6 0 -1.700794 -0.155226 0.573103 4 6 0 -2.489990 0.921687 -0.175572 5 1 0 -3.137524 1.486434 0.500168 6 1 0 -1.820471 1.632525 -0.667671 7 1 0 -3.123743 0.478673 -0.948952 8 1 0 -2.404716 -0.814912 1.088518 9 1 0 -1.111532 0.319982 1.363849 10 1 0 -0.899175 -0.689603 -1.376813 11 1 0 -1.074464 -2.047326 -0.294929 12 6 0 1.355850 0.458602 -0.230008 13 6 0 2.836978 0.513046 0.148502 14 1 0 3.265601 1.498060 -0.051384 15 1 0 2.981187 0.298109 1.211137 16 1 0 3.416613 -0.222077 -0.417052 17 1 0 1.239907 0.714785 -1.289420 18 1 0 0.812941 1.228202 0.328809 19 1 0 0.857186 -1.185599 1.076564 20 1 0 1.270277 -1.664510 -0.556340 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6943042 1.5434023 1.3783394 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3745467162 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000437 0.000013 0.000087 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) = -237.153260140 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027241 -0.000069462 -0.000018334 2 6 -0.000033061 0.000072106 0.000000736 3 6 0.000049250 -0.000010782 -0.000033805 4 6 -0.000009247 -0.000013169 0.000001387 5 1 0.000013619 0.000002274 -0.000011650 6 1 -0.000018037 0.000007656 -0.000001748 7 1 -0.000000891 -0.000018170 0.000010368 8 1 -0.000021288 0.000002121 0.000004575 9 1 0.000011258 -0.000001614 0.000012074 10 1 0.000019059 0.000003362 -0.000019721 11 1 -0.000002548 0.000003644 -0.000008397 12 6 0.000010137 0.000027126 0.000033440 13 6 -0.000004438 -0.000004411 0.000001624 14 1 0.000001383 0.000001840 0.000005398 15 1 0.000001961 -0.000001104 -0.000000142 16 1 0.000000540 0.000001271 -0.000001004 17 1 -0.000010739 0.000002613 0.000007101 18 1 -0.000001955 -0.000012891 0.000006997 19 1 0.000018746 0.000004999 0.000013193 20 1 0.000003492 0.000002592 -0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072106 RMS 0.000019108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102470 RMS 0.000018363 Search for a saddle point. Step number 24 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00107 0.00191 0.00266 0.00342 0.01006 Eigenvalues --- 0.03764 0.03822 0.03837 0.03842 0.04517 Eigenvalues --- 0.04894 0.04899 0.05014 0.05716 0.05717 Eigenvalues --- 0.05718 0.05718 0.07630 0.07662 0.07709 Eigenvalues --- 0.07761 0.11587 0.11672 0.11676 0.11683 Eigenvalues --- 0.15605 0.15984 0.15990 0.15992 0.16003 Eigenvalues --- 0.16006 0.21751 0.21941 0.21951 0.27170 Eigenvalues --- 0.28486 0.28503 0.28520 0.28587 0.34591 Eigenvalues --- 0.34771 0.34806 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34815 0.34819 0.34829 0.44786 Eigenvectors required to have negative eigenvalues: D27 D26 D25 D21 D20 1 0.31650 0.31439 0.31422 0.31397 0.31187 D19 D24 D23 D22 D33 1 0.31170 0.30843 0.30633 0.30616 -0.11479 RFO step: Lambda0=3.222255844D-09 Lambda=-1.63560417D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069347 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90053 -0.00004 0.00000 -0.00001 -0.00001 2.90051 R2 2.89430 -0.00002 0.00000 -0.00005 -0.00005 2.89425 R3 2.07344 -0.00000 0.00000 -0.00002 -0.00002 2.07342 R4 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07156 R5 2.92699 0.00002 0.00000 0.00015 0.00015 2.92715 R6 2.07133 -0.00000 0.00000 -0.00001 -0.00001 2.07132 R7 2.06688 -0.00000 0.00000 -0.00001 -0.00001 2.06687 R8 2.89263 -0.00002 0.00000 -0.00005 -0.00005 2.89258 R9 2.06694 0.00001 0.00000 0.00001 0.00001 2.06694 R10 2.06865 0.00000 0.00000 -0.00001 -0.00001 2.06864 R11 2.06566 0.00000 0.00000 0.00001 0.00001 2.06567 R12 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06638 R13 2.06666 -0.00000 0.00000 -0.00001 -0.00001 2.06665 R14 2.89071 -0.00000 0.00000 0.00001 0.00001 2.89072 R15 2.07132 0.00001 0.00000 -0.00000 -0.00000 2.07132 R16 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R17 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R18 2.06680 0.00000 0.00000 0.00001 0.00001 2.06681 R19 2.06684 0.00000 0.00000 0.00000 0.00000 2.06684 A1 1.99732 -0.00010 0.00000 -0.00022 -0.00022 1.99711 A2 1.90569 0.00003 0.00000 -0.00001 -0.00001 1.90568 A3 1.90242 0.00004 0.00000 0.00018 0.00018 1.90260 A4 1.90722 0.00003 0.00000 -0.00002 -0.00002 1.90720 A5 1.89633 0.00003 0.00000 -0.00000 -0.00000 1.89633 A6 1.84906 -0.00001 0.00000 0.00010 0.00010 1.84916 A7 2.00256 -0.00009 0.00000 -0.00015 -0.00015 2.00241 A8 1.89682 0.00002 0.00000 -0.00007 -0.00007 1.89676 A9 1.89281 0.00002 0.00000 -0.00005 -0.00005 1.89277 A10 1.91000 0.00003 0.00000 0.00011 0.00011 1.91011 A11 1.91096 0.00003 0.00000 0.00012 0.00012 1.91108 A12 1.84398 -0.00001 0.00000 0.00005 0.00005 1.84403 A13 1.98966 0.00001 0.00000 0.00006 0.00006 1.98972 A14 1.91212 -0.00000 0.00000 0.00005 0.00005 1.91217 A15 1.91230 0.00000 0.00000 0.00008 0.00008 1.91238 A16 1.89968 -0.00000 0.00000 -0.00011 -0.00011 1.89958 A17 1.90226 -0.00000 0.00000 -0.00009 -0.00009 1.90217 A18 1.84197 0.00000 0.00000 -0.00000 -0.00000 1.84197 A19 1.94609 0.00000 0.00000 0.00005 0.00005 1.94613 A20 1.94097 -0.00000 0.00000 -0.00003 -0.00003 1.94094 A21 1.93870 -0.00001 0.00000 -0.00005 -0.00005 1.93864 A22 1.88079 0.00000 0.00000 0.00001 0.00001 1.88080 A23 1.87881 0.00000 0.00000 0.00001 0.00001 1.87882 A24 1.87539 0.00001 0.00000 0.00002 0.00002 1.87541 A25 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 A26 1.90161 -0.00001 0.00000 -0.00007 -0.00007 1.90155 A27 1.91735 -0.00001 0.00000 -0.00008 -0.00008 1.91727 A28 1.91056 0.00001 0.00000 0.00006 0.00006 1.91061 A29 1.90576 0.00000 0.00000 0.00005 0.00005 1.90581 A30 1.85096 0.00000 0.00000 0.00004 0.00004 1.85100 A31 1.94619 -0.00001 0.00000 -0.00003 -0.00003 1.94615 A32 1.94023 0.00000 0.00000 0.00001 0.00001 1.94024 A33 1.94042 0.00000 0.00000 0.00002 0.00002 1.94045 A34 1.87882 0.00000 0.00000 -0.00001 -0.00001 1.87881 A35 1.87908 0.00000 0.00000 0.00000 0.00000 1.87908 A36 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87594 D1 -1.18060 -0.00000 0.00000 -0.00051 -0.00051 -1.18111 D2 0.96362 -0.00001 0.00000 -0.00053 -0.00053 0.96309 D3 2.96019 0.00000 0.00000 -0.00053 -0.00053 2.95966 D4 0.96310 -0.00002 0.00000 -0.00070 -0.00070 0.96239 D5 3.10731 -0.00002 0.00000 -0.00072 -0.00072 3.10659 D6 -1.17930 -0.00001 0.00000 -0.00072 -0.00072 -1.18002 D7 2.97554 0.00001 0.00000 -0.00050 -0.00050 2.97505 D8 -1.16343 0.00000 0.00000 -0.00051 -0.00051 -1.16394 D9 0.83315 0.00001 0.00000 -0.00051 -0.00051 0.83263 D10 3.13100 -0.00000 0.00000 0.00075 0.00075 3.13174 D11 -1.02356 -0.00000 0.00000 0.00077 0.00077 -1.02279 D12 0.99713 -0.00000 0.00000 0.00074 0.00074 0.99787 D13 0.98813 0.00001 0.00000 0.00093 0.00093 0.98907 D14 3.11677 0.00001 0.00000 0.00095 0.00095 3.11772 D15 -1.14573 0.00001 0.00000 0.00092 0.00092 -1.14481 D16 -1.02181 -0.00001 0.00000 0.00083 0.00083 -1.02099 D17 1.10682 -0.00001 0.00000 0.00085 0.00085 1.10766 D18 3.12750 -0.00001 0.00000 0.00082 0.00082 3.12832 D19 2.08035 0.00001 0.00000 -0.00051 -0.00051 2.07984 D20 -2.06949 0.00000 0.00000 -0.00056 -0.00056 -2.07005 D21 -0.05648 0.00001 0.00000 -0.00049 -0.00049 -0.05698 D22 -0.05676 0.00002 0.00000 -0.00039 -0.00039 -0.05716 D23 2.07659 0.00002 0.00000 -0.00045 -0.00045 2.07613 D24 -2.19360 0.00002 0.00000 -0.00038 -0.00038 -2.19398 D25 -2.07024 -0.00001 0.00000 -0.00058 -0.00058 -2.07082 D26 0.06311 -0.00001 0.00000 -0.00064 -0.00064 0.06247 D27 2.07611 -0.00001 0.00000 -0.00057 -0.00057 2.07554 D28 3.13533 0.00001 0.00000 0.00071 0.00071 3.13603 D29 -1.04817 0.00001 0.00000 0.00073 0.00073 -1.04745 D30 1.03970 0.00001 0.00000 0.00070 0.00070 1.04040 D31 0.99516 0.00001 0.00000 0.00068 0.00068 0.99584 D32 3.09485 0.00001 0.00000 0.00070 0.00070 3.09555 D33 -1.10046 0.00001 0.00000 0.00067 0.00067 -1.09979 D34 -1.00553 0.00001 0.00000 0.00078 0.00078 -1.00475 D35 1.09416 0.00001 0.00000 0.00081 0.00081 1.09496 D36 -3.10116 0.00001 0.00000 0.00078 0.00078 -3.10038 D37 3.13137 0.00000 0.00000 0.00115 0.00115 3.13252 D38 -1.05507 0.00000 0.00000 0.00113 0.00113 -1.05394 D39 1.03416 0.00000 0.00000 0.00115 0.00115 1.03531 D40 1.00776 0.00001 0.00000 0.00120 0.00120 1.00896 D41 3.10451 0.00000 0.00000 0.00118 0.00118 3.10568 D42 -1.08945 0.00001 0.00000 0.00120 0.00120 -1.08825 D43 -1.01148 -0.00001 0.00000 0.00108 0.00108 -1.01040 D44 1.08526 -0.00001 0.00000 0.00106 0.00106 1.08633 D45 -3.10869 -0.00001 0.00000 0.00109 0.00109 -3.10760 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002948 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-8.016897D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162032 -0.339520 0.013032 2 6 0 -0.075086 -0.207752 1.523756 3 6 0 1.058622 -0.780929 2.410046 4 6 0 1.724368 0.256466 3.317570 5 1 0 2.512735 -0.191960 3.927707 6 1 0 2.173754 1.063581 2.732486 7 1 0 0.996738 0.709557 3.996742 8 1 0 0.664587 -1.591410 3.029893 9 1 0 1.822549 -1.241751 1.775712 10 1 0 -0.226356 0.850872 1.764282 11 1 0 -1.017877 -0.704168 1.770711 12 6 0 1.311458 0.517954 -0.524804 13 6 0 1.529425 0.352737 -2.029857 14 1 0 2.348156 0.981791 -2.387478 15 1 0 1.772630 -0.683271 -2.282313 16 1 0 0.631483 0.625694 -2.591488 17 1 0 1.106206 1.570666 -0.298763 18 1 0 2.238661 0.270141 0.002640 19 1 0 0.350199 -1.392340 -0.231977 20 1 0 -0.757319 -0.066358 -0.517895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534885 0.000000 3 C 2.596997 1.548979 0.000000 4 C 3.703521 2.582887 1.530688 0.000000 5 H 4.568617 3.532146 2.182802 1.093104 0.000000 6 H 3.662123 2.852121 2.179382 1.093484 1.766309 7 H 4.203242 2.847091 2.177839 1.093623 1.765148 8 H 3.304729 2.174873 1.093778 2.149544 2.485997 9 H 2.584256 2.175696 1.094679 2.152120 2.491888 10 H 2.152848 1.096093 2.175076 2.563464 3.642874 11 H 2.148159 1.093742 2.174049 3.291732 4.168958 12 C 1.531571 2.577935 3.219374 3.873333 4.666037 13 C 2.553896 3.939133 4.606474 5.351845 6.062687 14 H 3.505347 4.752353 5.271273 5.784703 6.425445 15 H 2.825031 4.257503 4.747376 5.678391 6.273237 16 H 2.817010 4.257828 5.213097 6.020605 6.834294 17 H 2.153484 2.807097 3.587466 3.897065 4.790431 18 H 2.164297 2.809910 2.879730 3.354615 3.961667 19 H 1.097208 2.160258 2.802851 4.148034 4.839468 20 H 1.096224 2.157260 3.518678 4.579714 5.520183 6 7 8 9 10 6 H 0.000000 7 H 1.763248 0.000000 8 H 3.068389 2.517851 0.000000 9 H 2.520579 3.069616 1.742443 0.000000 10 H 2.596765 2.549472 2.891417 2.928688 0.000000 11 H 3.773122 3.318510 2.281101 2.890854 1.744906 12 C 3.413385 4.536533 4.183745 2.941113 2.777700 13 C 4.858021 6.060609 5.488964 4.136504 4.210273 14 H 5.123586 6.531364 6.229259 4.748953 4.886958 15 H 5.325467 6.478311 5.502000 4.096579 4.767019 16 H 5.560129 6.598880 6.042893 4.896776 4.445145 17 H 3.253500 4.382335 4.612342 3.567392 2.559293 18 H 2.843557 4.205747 3.886816 2.367013 3.084953 19 H 4.259688 4.766346 3.283027 2.494255 3.057690 20 H 4.520280 4.905172 4.115142 3.646629 2.516260 11 12 13 14 15 11 H 0.000000 12 C 3.491242 0.000000 13 C 4.695755 1.529704 0.000000 14 H 5.609204 2.181615 1.092667 0.000000 15 H 4.920810 2.178178 1.093707 1.764857 0.000000 16 H 4.849505 2.178338 1.093725 1.765048 1.763857 17 H 3.737556 1.096095 2.158507 2.500389 3.075520 18 H 3.831500 1.095132 2.154271 2.496217 2.519363 19 H 2.521105 2.158469 2.769159 3.778163 2.594218 20 H 2.390065 2.149723 2.773242 3.773319 3.145535 16 17 18 19 20 16 H 0.000000 17 H 2.524860 0.000000 18 H 3.072285 1.750618 0.000000 19 H 3.117510 3.058662 2.526891 0.000000 20 H 2.589883 2.490099 3.059426 1.751163 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721593 -0.912502 0.022873 2 6 0 -0.768945 -0.997855 -0.333335 3 6 0 -1.701008 -0.155597 0.572863 4 6 0 -2.489504 0.922053 -0.175436 5 1 0 -3.136721 1.486996 0.500453 6 1 0 -1.819508 1.632620 -0.667276 7 1 0 -3.123488 0.479656 -0.948974 8 1 0 -2.405472 -0.815377 1.087423 9 1 0 -1.112124 0.318956 1.364278 10 1 0 -0.898613 -0.689303 -1.377079 11 1 0 -1.074220 -2.047457 -0.295749 12 6 0 1.355618 0.458596 -0.229740 13 6 0 2.836860 0.513080 0.148341 14 1 0 3.265050 1.498493 -0.050497 15 1 0 2.981514 0.296917 1.210670 16 1 0 3.416578 -0.221146 -0.418294 17 1 0 1.239294 0.714831 -1.289097 18 1 0 0.812769 1.228046 0.329344 19 1 0 0.856631 -1.185301 1.077013 20 1 0 1.270623 -1.664584 -0.555614 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6932879 1.5436526 1.3784673 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3788124007 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000115 0.000019 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) = -237.153260238 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011914 -0.000057610 -0.000012586 2 6 -0.000015016 0.000039825 -0.000000792 3 6 0.000026621 -0.000007048 -0.000030236 4 6 -0.000014144 0.000007368 0.000002454 5 1 0.000007547 -0.000000075 -0.000014129 6 1 -0.000013916 0.000009335 0.000002485 7 1 0.000001620 -0.000010311 0.000012855 8 1 -0.000028313 -0.000000545 -0.000004899 9 1 0.000000853 -0.000003302 -0.000003957 10 1 0.000020290 0.000002107 -0.000004860 11 1 0.000002689 -0.000002307 0.000008505 12 6 0.000011528 0.000017458 0.000017193 13 6 0.000004143 0.000001475 0.000005844 14 1 -0.000000145 0.000004682 0.000000537 15 1 0.000005197 0.000000465 0.000002856 16 1 -0.000000487 -0.000001962 0.000002137 17 1 -0.000002063 0.000005885 -0.000000400 18 1 0.000000502 -0.000009009 0.000002893 19 1 0.000007351 0.000001951 0.000006346 20 1 -0.000002342 0.000001616 0.000007754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057610 RMS 0.000013359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072545 RMS 0.000013713 Search for a saddle point. Step number 25 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00083 0.00179 0.00265 0.00370 0.01209 Eigenvalues --- 0.03759 0.03822 0.03836 0.03844 0.04461 Eigenvalues --- 0.04894 0.04901 0.04970 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07630 0.07662 0.07708 Eigenvalues --- 0.07813 0.11578 0.11673 0.11677 0.11683 Eigenvalues --- 0.15601 0.15984 0.15990 0.15992 0.16006 Eigenvalues --- 0.16008 0.21735 0.21941 0.21956 0.27126 Eigenvalues --- 0.28478 0.28505 0.28521 0.28614 0.34587 Eigenvalues --- 0.34768 0.34806 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34815 0.34819 0.34829 0.44156 Eigenvectors required to have negative eigenvalues: D27 D21 D26 D25 D20 1 -0.29814 -0.29585 -0.29503 -0.29432 -0.29274 D19 D24 D23 D22 D33 1 -0.29204 -0.29088 -0.28777 -0.28706 0.15108 RFO step: Lambda0=1.474893258D-08 Lambda=-1.17760688D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098210 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90051 -0.00003 0.00000 0.00003 0.00003 2.90054 R2 2.89425 0.00001 0.00000 0.00006 0.00006 2.89431 R3 2.07342 -0.00000 0.00000 -0.00000 -0.00000 2.07342 R4 2.07156 -0.00000 0.00000 -0.00001 -0.00001 2.07155 R5 2.92715 -0.00003 0.00000 -0.00009 -0.00009 2.92706 R6 2.07132 -0.00000 0.00000 -0.00001 -0.00001 2.07131 R7 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R8 2.89258 0.00000 0.00000 0.00004 0.00004 2.89262 R9 2.06694 0.00001 0.00000 0.00001 0.00001 2.06695 R10 2.06864 0.00000 0.00000 -0.00001 -0.00001 2.06863 R11 2.06567 -0.00000 0.00000 -0.00001 -0.00001 2.06566 R12 2.06638 0.00000 0.00000 0.00000 0.00000 2.06639 R13 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R14 2.89072 -0.00001 0.00000 -0.00001 -0.00001 2.89071 R15 2.07132 0.00001 0.00000 -0.00000 -0.00000 2.07132 R16 2.06950 0.00000 0.00000 -0.00000 -0.00000 2.06950 R17 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R18 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 R19 2.06684 -0.00000 0.00000 -0.00001 -0.00001 2.06683 A1 1.99711 -0.00007 0.00000 -0.00006 -0.00006 1.99704 A2 1.90568 0.00002 0.00000 -0.00002 -0.00002 1.90566 A3 1.90260 0.00002 0.00000 -0.00001 -0.00001 1.90259 A4 1.90720 0.00002 0.00000 0.00001 0.00001 1.90721 A5 1.89633 0.00002 0.00000 0.00006 0.00006 1.89638 A6 1.84916 -0.00001 0.00000 0.00003 0.00003 1.84919 A7 2.00241 -0.00007 0.00000 -0.00008 -0.00008 2.00232 A8 1.89676 0.00002 0.00000 0.00004 0.00004 1.89680 A9 1.89277 0.00003 0.00000 0.00011 0.00011 1.89287 A10 1.91011 0.00002 0.00000 -0.00005 -0.00005 1.91006 A11 1.91108 0.00002 0.00000 -0.00007 -0.00007 1.91101 A12 1.84403 -0.00001 0.00000 0.00006 0.00006 1.84409 A13 1.98972 -0.00001 0.00000 -0.00006 -0.00006 1.98967 A14 1.91217 -0.00001 0.00000 -0.00007 -0.00007 1.91209 A15 1.91238 -0.00001 0.00000 -0.00004 -0.00004 1.91234 A16 1.89958 0.00001 0.00000 0.00007 0.00007 1.89965 A17 1.90217 0.00001 0.00000 0.00008 0.00008 1.90225 A18 1.84197 0.00000 0.00000 0.00003 0.00003 1.84199 A19 1.94613 -0.00001 0.00000 -0.00003 -0.00003 1.94610 A20 1.94094 0.00000 0.00000 0.00001 0.00001 1.94095 A21 1.93864 0.00000 0.00000 0.00003 0.00003 1.93868 A22 1.88080 0.00000 0.00000 0.00000 0.00000 1.88080 A23 1.87882 0.00000 0.00000 -0.00001 -0.00001 1.87881 A24 1.87541 -0.00000 0.00000 -0.00001 -0.00001 1.87540 A25 1.97357 0.00001 0.00000 0.00003 0.00003 1.97360 A26 1.90155 -0.00000 0.00000 0.00000 0.00000 1.90155 A27 1.91727 -0.00000 0.00000 0.00001 0.00001 1.91728 A28 1.91061 -0.00000 0.00000 -0.00003 -0.00003 1.91058 A29 1.90581 -0.00000 0.00000 -0.00002 -0.00002 1.90580 A30 1.85100 0.00000 0.00000 0.00001 0.00001 1.85101 A31 1.94615 0.00000 0.00000 0.00002 0.00002 1.94617 A32 1.94024 -0.00000 0.00000 -0.00002 -0.00002 1.94022 A33 1.94045 -0.00000 0.00000 -0.00002 -0.00002 1.94043 A34 1.87881 0.00000 0.00000 0.00000 0.00000 1.87881 A35 1.87908 0.00000 0.00000 0.00001 0.00001 1.87909 A36 1.87594 0.00000 0.00000 0.00001 0.00001 1.87595 D1 -1.18111 -0.00000 0.00000 -0.00053 -0.00053 -1.18165 D2 0.96309 -0.00001 0.00000 -0.00062 -0.00062 0.96246 D3 2.95966 0.00001 0.00000 -0.00047 -0.00047 2.95919 D4 0.96239 -0.00001 0.00000 -0.00058 -0.00058 0.96181 D5 3.10659 -0.00002 0.00000 -0.00067 -0.00067 3.10592 D6 -1.18002 0.00000 0.00000 -0.00052 -0.00052 -1.18054 D7 2.97505 0.00000 0.00000 -0.00056 -0.00056 2.97449 D8 -1.16394 -0.00001 0.00000 -0.00064 -0.00064 -1.16458 D9 0.83263 0.00001 0.00000 -0.00049 -0.00049 0.83214 D10 3.13174 -0.00000 0.00000 0.00064 0.00064 3.13238 D11 -1.02279 -0.00000 0.00000 0.00061 0.00061 -1.02218 D12 0.99787 -0.00000 0.00000 0.00063 0.00063 0.99850 D13 0.98907 0.00001 0.00000 0.00069 0.00069 0.98976 D14 3.11772 0.00001 0.00000 0.00067 0.00067 3.11839 D15 -1.14481 0.00001 0.00000 0.00069 0.00069 -1.14412 D16 -1.02099 -0.00001 0.00000 0.00062 0.00062 -1.02037 D17 1.10766 -0.00001 0.00000 0.00060 0.00060 1.10826 D18 3.12832 -0.00001 0.00000 0.00061 0.00061 3.12894 D19 2.07984 0.00001 0.00000 0.00143 0.00143 2.08128 D20 -2.07005 0.00001 0.00000 0.00143 0.00143 -2.06862 D21 -0.05698 0.00000 0.00000 0.00140 0.00140 -0.05558 D22 -0.05716 0.00001 0.00000 0.00147 0.00147 -0.05568 D23 2.07613 0.00001 0.00000 0.00147 0.00147 2.07760 D24 -2.19398 0.00001 0.00000 0.00144 0.00144 -2.19254 D25 -2.07082 0.00000 0.00000 0.00146 0.00146 -2.06936 D26 0.06247 0.00000 0.00000 0.00146 0.00146 0.06392 D27 2.07554 -0.00000 0.00000 0.00143 0.00143 2.07697 D28 3.13603 0.00001 0.00000 0.00031 0.00031 3.13634 D29 -1.04745 0.00001 0.00000 0.00030 0.00030 -1.04715 D30 1.04040 0.00001 0.00000 0.00032 0.00032 1.04072 D31 0.99584 0.00002 0.00000 0.00039 0.00039 0.99623 D32 3.09555 0.00002 0.00000 0.00038 0.00038 3.09593 D33 -1.09979 0.00002 0.00000 0.00040 0.00040 -1.09939 D34 -1.00475 0.00000 0.00000 0.00028 0.00028 -1.00447 D35 1.09496 0.00000 0.00000 0.00026 0.00026 1.09523 D36 -3.10038 0.00000 0.00000 0.00029 0.00029 -3.10009 D37 3.13252 -0.00000 0.00000 0.00142 0.00142 3.13394 D38 -1.05394 -0.00000 0.00000 0.00142 0.00142 -1.05253 D39 1.03531 -0.00000 0.00000 0.00140 0.00140 1.03672 D40 1.00896 -0.00000 0.00000 0.00142 0.00142 1.01038 D41 3.10568 -0.00000 0.00000 0.00142 0.00142 3.10710 D42 -1.08825 -0.00000 0.00000 0.00141 0.00141 -1.08684 D43 -1.01040 -0.00000 0.00000 0.00144 0.00144 -1.00896 D44 1.08633 -0.00000 0.00000 0.00144 0.00144 1.08776 D45 -3.10760 -0.00000 0.00000 0.00143 0.00143 -3.10618 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003730 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-5.150567D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162358 -0.339763 0.012994 2 6 0 -0.074631 -0.207390 1.523701 3 6 0 1.058956 -0.780681 2.409991 4 6 0 1.723810 0.256426 3.318530 5 1 0 2.512356 -0.191996 3.928431 6 1 0 2.172771 1.064341 2.734220 7 1 0 0.995759 0.708460 3.997958 8 1 0 0.664977 -1.591796 3.029052 9 1 0 1.823307 -1.240693 1.775588 10 1 0 -0.225428 0.851365 1.763928 11 1 0 -1.017536 -0.703417 1.771001 12 6 0 1.311622 0.517731 -0.525250 13 6 0 1.528995 0.352670 -2.030402 14 1 0 2.348538 0.980657 -2.388043 15 1 0 1.770656 -0.683611 -2.283214 16 1 0 0.631301 0.627076 -2.591717 17 1 0 1.106496 1.570432 -0.299052 18 1 0 2.239035 0.269846 0.001789 19 1 0 0.350726 -1.392650 -0.231562 20 1 0 -0.757104 -0.067006 -0.517941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534901 0.000000 3 C 2.596901 1.548933 0.000000 4 C 3.704071 2.582814 1.530707 0.000000 5 H 4.568915 3.532063 2.182793 1.093100 0.000000 6 H 3.663105 2.851924 2.179407 1.093486 1.766308 7 H 4.203959 2.847185 2.177883 1.093626 1.765141 8 H 3.304061 2.174783 1.093784 2.149616 2.486189 9 H 2.584021 2.175621 1.094674 2.152193 2.491845 10 H 2.152890 1.096089 2.174998 2.563254 3.642683 11 H 2.148251 1.093742 2.173959 3.291067 4.168477 12 C 1.531604 2.577924 3.219527 3.874638 4.666985 13 C 2.553944 3.939154 4.606791 5.353344 6.063939 14 H 3.505406 4.752361 5.271287 5.786171 6.426492 15 H 2.824434 4.257284 4.747854 5.680265 6.275058 16 H 2.817659 4.258090 5.213612 6.021792 6.835319 17 H 2.153512 2.806802 3.587326 3.898024 4.791056 18 H 2.164333 2.810164 2.880215 3.356547 3.963146 19 H 1.097206 2.160258 2.802481 4.148248 4.839397 20 H 1.096219 2.157262 3.518550 4.580180 5.520437 6 7 8 9 10 6 H 0.000000 7 H 1.763248 0.000000 8 H 3.068458 2.517811 0.000000 9 H 2.520770 3.069685 1.742462 0.000000 10 H 2.595801 2.550021 2.891781 2.928166 0.000000 11 H 3.772375 3.317543 2.280955 2.891206 1.744945 12 C 3.415333 4.538233 4.183457 2.940702 2.777439 13 C 4.860303 6.062347 5.488675 4.136543 4.209945 14 H 5.125961 6.533384 6.228708 4.748272 4.886807 15 H 5.328384 6.480082 5.501591 4.097193 4.766536 16 H 5.561738 6.600247 6.042977 4.897222 4.444764 17 H 3.254813 4.384011 4.612039 3.566563 2.558703 18 H 2.846365 4.208027 3.886862 2.366627 3.084944 19 H 4.260576 4.766505 3.281770 2.494040 3.057701 20 H 4.521135 4.905835 4.114420 3.646414 2.516547 11 12 13 14 15 11 H 0.000000 12 C 3.491267 0.000000 13 C 4.695829 1.529700 0.000000 14 H 5.609296 2.181627 1.092668 0.000000 15 H 4.920474 2.178159 1.093706 1.764858 0.000000 16 H 4.849967 2.178320 1.093722 1.765051 1.763861 17 H 3.737247 1.096094 2.158477 2.500878 3.075504 18 H 3.831789 1.095131 2.154256 2.495704 2.519861 19 H 2.521396 2.158501 2.769528 3.778127 2.593880 20 H 2.390000 2.149790 2.773069 3.773578 3.144195 16 17 18 19 20 16 H 0.000000 17 H 2.524291 0.000000 18 H 3.072246 1.750622 0.000000 19 H 3.119029 3.058692 2.526669 0.000000 20 H 2.590359 2.490405 3.059483 1.751180 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721673 -0.912272 0.023051 2 6 0 -0.768806 -0.997350 -0.333537 3 6 0 -1.700882 -0.155441 0.572893 4 6 0 -2.490583 0.921349 -0.175411 5 1 0 -3.137558 1.486306 0.500691 6 1 0 -1.821380 1.632015 -0.668193 7 1 0 -3.124960 0.478184 -0.948190 8 1 0 -2.404529 -0.815596 1.088102 9 1 0 -1.111818 0.319783 1.363765 10 1 0 -0.898273 -0.688215 -1.377129 11 1 0 -1.074287 -2.046911 -0.296483 12 6 0 1.355961 0.458752 -0.229496 13 6 0 2.837340 0.512842 0.148091 14 1 0 3.265340 1.498617 -0.049359 15 1 0 2.982414 0.295028 1.210025 16 1 0 3.416916 -0.220428 -0.419919 17 1 0 1.239370 0.715223 -1.288766 18 1 0 0.813488 1.228228 0.329915 19 1 0 0.856366 -1.185008 1.077250 20 1 0 1.270687 -1.664502 -0.555250 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6972023 1.5430489 1.3781495 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3721666802 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000026 -0.000039 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) = -237.153260328 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014332 -0.000044792 -0.000004543 2 6 -0.000015515 0.000039276 -0.000009210 3 6 0.000031909 -0.000002913 -0.000019175 4 6 -0.000012953 -0.000010368 0.000003773 5 1 0.000009558 0.000001321 -0.000009469 6 1 -0.000014093 0.000005387 -0.000000879 7 1 -0.000000225 -0.000011580 0.000009362 8 1 -0.000015535 -0.000000950 -0.000002515 9 1 0.000010604 0.000002031 0.000004881 10 1 0.000013062 0.000003791 -0.000014278 11 1 -0.000002489 0.000005779 0.000001206 12 6 0.000004787 0.000012091 0.000019898 13 6 0.000000476 -0.000003149 0.000005753 14 1 -0.000004061 0.000008066 0.000001699 15 1 0.000010178 0.000000443 0.000000872 16 1 -0.000001882 -0.000006982 -0.000000272 17 1 -0.000000479 0.000006258 0.000001502 18 1 -0.000002768 -0.000011874 0.000008107 19 1 0.000004330 0.000002835 0.000001388 20 1 -0.000000573 0.000005331 0.000001899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044792 RMS 0.000011834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067805 RMS 0.000012617 Search for a saddle point. Step number 26 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00141 0.00231 0.00261 0.00372 0.01502 Eigenvalues --- 0.03750 0.03820 0.03835 0.03846 0.04352 Eigenvalues --- 0.04894 0.04901 0.04920 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07631 0.07661 0.07708 Eigenvalues --- 0.07807 0.11567 0.11673 0.11678 0.11683 Eigenvalues --- 0.15594 0.15984 0.15990 0.15992 0.16006 Eigenvalues --- 0.16008 0.21712 0.21942 0.21954 0.27052 Eigenvalues --- 0.28469 0.28505 0.28521 0.28612 0.34577 Eigenvalues --- 0.34762 0.34805 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34815 0.34819 0.34829 0.42980 Eigenvectors required to have negative eigenvalues: D27 D21 D25 D24 D19 1 0.31541 0.31435 0.31260 0.31251 0.31154 D26 D20 D22 D23 D33 1 0.31087 0.30982 0.30970 0.30798 -0.09117 RFO step: Lambda0=9.297430414D-08 Lambda=-8.92325128D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173760 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90054 -0.00003 0.00000 -0.00001 -0.00001 2.90053 R2 2.89431 -0.00001 0.00000 0.00000 0.00000 2.89431 R3 2.07342 -0.00000 0.00000 -0.00001 -0.00001 2.07341 R4 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 R5 2.92706 0.00001 0.00000 0.00000 0.00000 2.92706 R6 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 R7 2.06687 -0.00000 0.00000 -0.00001 -0.00001 2.06686 R8 2.89262 -0.00001 0.00000 -0.00000 -0.00000 2.89261 R9 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 R10 2.06863 0.00000 0.00000 0.00002 0.00002 2.06865 R11 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R12 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R13 2.06665 0.00000 0.00000 -0.00000 -0.00000 2.06665 R14 2.89071 -0.00001 0.00000 -0.00001 -0.00001 2.89070 R15 2.07132 0.00001 0.00000 0.00001 0.00001 2.07132 R16 2.06950 0.00000 0.00000 0.00001 0.00001 2.06950 R17 2.06484 -0.00000 0.00000 0.00000 0.00000 2.06485 R18 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 R19 2.06683 0.00000 0.00000 0.00000 0.00000 2.06684 A1 1.99704 -0.00007 0.00000 -0.00015 -0.00015 1.99690 A2 1.90566 0.00002 0.00000 -0.00002 -0.00002 1.90564 A3 1.90259 0.00002 0.00000 0.00006 0.00006 1.90265 A4 1.90721 0.00002 0.00000 0.00000 0.00000 1.90721 A5 1.89638 0.00002 0.00000 0.00004 0.00004 1.89642 A6 1.84919 -0.00001 0.00000 0.00008 0.00008 1.84927 A7 2.00232 -0.00006 0.00000 -0.00019 -0.00019 2.00213 A8 1.89680 0.00002 0.00000 0.00006 0.00006 1.89686 A9 1.89287 0.00002 0.00000 0.00006 0.00006 1.89293 A10 1.91006 0.00002 0.00000 -0.00003 -0.00003 1.91003 A11 1.91101 0.00002 0.00000 0.00004 0.00004 1.91105 A12 1.84409 -0.00001 0.00000 0.00009 0.00009 1.84418 A13 1.98967 0.00000 0.00000 0.00004 0.00004 1.98971 A14 1.91209 -0.00000 0.00000 -0.00003 -0.00003 1.91206 A15 1.91234 -0.00000 0.00000 -0.00009 -0.00009 1.91225 A16 1.89965 -0.00000 0.00000 -0.00002 -0.00002 1.89963 A17 1.90225 -0.00000 0.00000 0.00005 0.00005 1.90230 A18 1.84199 0.00000 0.00000 0.00005 0.00005 1.84204 A19 1.94610 0.00000 0.00000 -0.00003 -0.00003 1.94607 A20 1.94095 -0.00000 0.00000 0.00003 0.00003 1.94098 A21 1.93868 -0.00000 0.00000 0.00001 0.00001 1.93869 A22 1.88080 0.00000 0.00000 -0.00002 -0.00002 1.88078 A23 1.87881 0.00000 0.00000 0.00001 0.00001 1.87882 A24 1.87540 0.00000 0.00000 -0.00001 -0.00001 1.87539 A25 1.97360 0.00000 0.00000 0.00003 0.00003 1.97363 A26 1.90155 -0.00000 0.00000 -0.00003 -0.00003 1.90152 A27 1.91728 -0.00000 0.00000 -0.00004 -0.00004 1.91724 A28 1.91058 0.00000 0.00000 0.00001 0.00001 1.91059 A29 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A30 1.85101 0.00000 0.00000 0.00004 0.00004 1.85104 A31 1.94617 -0.00000 0.00000 0.00000 0.00000 1.94618 A32 1.94022 0.00000 0.00000 -0.00000 -0.00000 1.94022 A33 1.94043 0.00000 0.00000 0.00001 0.00001 1.94044 A34 1.87881 0.00000 0.00000 0.00000 0.00000 1.87881 A35 1.87909 0.00000 0.00000 -0.00001 -0.00001 1.87908 A36 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 D1 -1.18165 -0.00000 0.00000 -0.00019 -0.00019 -1.18184 D2 0.96246 -0.00001 0.00000 -0.00032 -0.00032 0.96214 D3 2.95919 0.00000 0.00000 -0.00016 -0.00016 2.95903 D4 0.96181 -0.00001 0.00000 -0.00031 -0.00031 0.96150 D5 3.10592 -0.00001 0.00000 -0.00044 -0.00044 3.10548 D6 -1.18054 -0.00000 0.00000 -0.00028 -0.00028 -1.18082 D7 2.97449 0.00001 0.00000 -0.00019 -0.00019 2.97430 D8 -1.16458 0.00000 0.00000 -0.00032 -0.00032 -1.16491 D9 0.83214 0.00001 0.00000 -0.00016 -0.00016 0.83198 D10 3.13238 -0.00000 0.00000 -0.00074 -0.00074 3.13164 D11 -1.02218 -0.00000 0.00000 -0.00073 -0.00073 -1.02290 D12 0.99850 -0.00000 0.00000 -0.00073 -0.00073 0.99777 D13 0.98976 0.00000 0.00000 -0.00060 -0.00060 0.98916 D14 3.11839 0.00001 0.00000 -0.00059 -0.00059 3.11780 D15 -1.14412 0.00000 0.00000 -0.00059 -0.00059 -1.14472 D16 -1.02037 -0.00001 0.00000 -0.00072 -0.00072 -1.02109 D17 1.10826 -0.00001 0.00000 -0.00071 -0.00071 1.10755 D18 3.12894 -0.00001 0.00000 -0.00071 -0.00071 3.12822 D19 2.08128 0.00001 0.00000 -0.00253 -0.00253 2.07875 D20 -2.06862 0.00001 0.00000 -0.00254 -0.00254 -2.07117 D21 -0.05558 0.00001 0.00000 -0.00255 -0.00255 -0.05813 D22 -0.05568 0.00002 0.00000 -0.00244 -0.00244 -0.05812 D23 2.07760 0.00001 0.00000 -0.00246 -0.00246 2.07515 D24 -2.19254 0.00002 0.00000 -0.00247 -0.00247 -2.19501 D25 -2.06936 0.00000 0.00000 -0.00255 -0.00255 -2.07192 D26 0.06392 -0.00000 0.00000 -0.00257 -0.00257 0.06135 D27 2.07697 0.00000 0.00000 -0.00258 -0.00258 2.07438 D28 3.13634 0.00001 0.00000 0.00125 0.00125 3.13760 D29 -1.04715 0.00001 0.00000 0.00124 0.00124 -1.04591 D30 1.04072 0.00001 0.00000 0.00126 0.00126 1.04197 D31 0.99623 0.00001 0.00000 0.00128 0.00128 0.99751 D32 3.09593 0.00001 0.00000 0.00126 0.00126 3.09718 D33 -1.09939 0.00001 0.00000 0.00128 0.00128 -1.09811 D34 -1.00447 0.00001 0.00000 0.00121 0.00121 -1.00326 D35 1.09523 0.00001 0.00000 0.00119 0.00119 1.09641 D36 -3.10009 0.00001 0.00000 0.00121 0.00121 -3.09889 D37 3.13394 -0.00000 0.00000 -0.00031 -0.00031 3.13363 D38 -1.05253 -0.00001 0.00000 -0.00030 -0.00030 -1.05283 D39 1.03672 -0.00000 0.00000 -0.00030 -0.00030 1.03641 D40 1.01038 -0.00000 0.00000 -0.00029 -0.00029 1.01009 D41 3.10710 -0.00000 0.00000 -0.00029 -0.00029 3.10681 D42 -1.08684 -0.00000 0.00000 -0.00029 -0.00029 -1.08713 D43 -1.00896 -0.00001 0.00000 -0.00034 -0.00034 -1.00930 D44 1.08776 -0.00001 0.00000 -0.00034 -0.00034 1.08742 D45 -3.10618 -0.00001 0.00000 -0.00034 -0.00034 -3.10652 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006591 0.001800 NO RMS Displacement 0.001738 0.001200 NO Predicted change in Energy= 1.873992D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161982 -0.339861 0.013123 2 6 0 -0.075547 -0.207861 1.523771 3 6 0 1.058018 -0.781160 2.410085 4 6 0 1.724872 0.256493 3.316530 5 1 0 2.514176 -0.191761 3.925576 6 1 0 2.173318 1.063613 2.730732 7 1 0 0.998165 0.709566 3.996704 8 1 0 0.663493 -1.590818 3.030704 9 1 0 1.821263 -1.243092 1.775728 10 1 0 -0.226541 0.850808 1.764249 11 1 0 -1.018395 -0.704168 1.770711 12 6 0 1.311101 0.518290 -0.524385 13 6 0 1.529897 0.352995 -2.029298 14 1 0 2.349107 0.981698 -2.386448 15 1 0 1.772811 -0.683120 -2.281593 16 1 0 0.632399 0.626329 -2.591453 17 1 0 1.105020 1.570903 -0.298626 18 1 0 2.238222 0.271160 0.003528 19 1 0 0.350988 -1.392609 -0.231519 20 1 0 -0.757389 -0.067405 -0.518120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534895 0.000000 3 C 2.596739 1.548933 0.000000 4 C 3.702804 2.582851 1.530706 0.000000 5 H 4.567498 3.532081 2.182774 1.093101 0.000000 6 H 3.660684 2.851455 2.179425 1.093483 1.766296 7 H 4.203500 2.847793 2.177890 1.093625 1.765146 8 H 3.304875 2.174763 1.093784 2.149600 2.486601 9 H 2.583760 2.175563 1.094684 2.152235 2.491440 10 H 2.152925 1.096088 2.174975 2.563357 3.642776 11 H 2.148284 1.093738 2.173987 3.292103 4.169540 12 C 1.531604 2.577796 3.219275 3.871998 4.664088 13 C 2.553963 3.939075 4.606203 5.350253 6.060206 14 H 3.505421 4.752243 5.270797 5.782694 6.422298 15 H 2.824592 4.257123 4.746829 5.676632 6.270567 16 H 2.817557 4.258184 5.213210 6.019513 6.832425 17 H 2.153492 2.806933 3.587691 3.896311 4.789216 18 H 2.164304 2.809649 2.879544 3.352570 3.958903 19 H 1.097201 2.160232 2.802113 4.146776 4.837651 20 H 1.096219 2.157304 3.518457 4.579419 5.519515 6 7 8 9 10 6 H 0.000000 7 H 1.763241 0.000000 8 H 3.068478 2.517326 0.000000 9 H 2.521282 3.069707 1.742501 0.000000 10 H 2.595900 2.550237 2.890952 2.928831 0.000000 11 H 3.772760 3.319669 2.280894 2.890349 1.745000 12 C 3.411243 4.535941 4.184063 2.941641 2.777185 13 C 4.855600 6.059916 5.489325 4.136498 4.209976 14 H 5.120853 6.530216 6.229339 4.748897 4.886653 15 H 5.323052 6.477397 5.502273 4.096068 4.766465 16 H 5.557994 6.598827 6.043621 4.896979 4.445257 17 H 3.252017 4.382143 4.612577 3.568546 2.558720 18 H 2.840745 4.204212 3.887226 2.368018 3.084022 19 H 4.257798 4.766115 3.283146 2.492610 3.057704 20 H 4.519213 4.906047 4.115076 3.646016 2.516769 11 12 13 14 15 11 H 0.000000 12 C 3.491191 0.000000 13 C 4.695898 1.529693 0.000000 14 H 5.609294 2.181624 1.092670 0.000000 15 H 4.920614 2.178152 1.093707 1.764860 0.000000 16 H 4.850135 2.178320 1.093724 1.765050 1.763862 17 H 3.737244 1.096098 2.158482 2.500783 3.075504 18 H 3.831417 1.095134 2.154253 2.495826 2.519730 19 H 2.521524 2.158499 2.769290 3.778032 2.593792 20 H 2.390050 2.149821 2.773459 3.773802 3.144973 16 17 18 19 20 16 H 0.000000 17 H 2.524410 0.000000 18 H 3.072253 1.750650 0.000000 19 H 3.118427 3.058671 2.526861 0.000000 20 H 2.590653 2.490140 3.059482 1.751230 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721344 -0.912742 0.023072 2 6 0 -0.769083 -0.998106 -0.333637 3 6 0 -1.701132 -0.156044 0.572680 4 6 0 -2.488309 0.922902 -0.175176 5 1 0 -3.134386 1.488693 0.501089 6 1 0 -1.817471 1.632564 -0.667175 7 1 0 -3.123288 0.481608 -0.948530 8 1 0 -2.406415 -0.815880 1.086058 9 1 0 -1.112341 0.317214 1.364945 10 1 0 -0.898574 -0.689095 -1.377262 11 1 0 -1.074484 -2.047679 -0.296369 12 6 0 1.355326 0.458322 -0.230035 13 6 0 2.836407 0.513262 0.148567 14 1 0 3.264250 1.498963 -0.049602 15 1 0 2.980775 0.296601 1.210835 16 1 0 3.416627 -0.220420 -0.418255 17 1 0 1.239381 0.713940 -1.289585 18 1 0 0.812149 1.227986 0.328440 19 1 0 0.855912 -1.184924 1.077424 20 1 0 1.270551 -1.665130 -0.554838 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6897295 1.5442957 1.3788416 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3888067672 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000041 0.000051 0.000100 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) = -237.153260303 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011720 -0.000021548 -0.000000871 2 6 -0.000006408 0.000025146 -0.000007828 3 6 0.000022041 0.000001219 -0.000012057 4 6 -0.000003893 -0.000009401 0.000001662 5 1 0.000006431 0.000001482 -0.000005087 6 1 -0.000010761 0.000003374 -0.000000522 7 1 -0.000001682 -0.000010241 0.000005288 8 1 -0.000008006 -0.000000267 0.000000970 9 1 0.000008177 -0.000000551 0.000009047 10 1 -0.000000589 0.000000623 -0.000012186 11 1 -0.000002266 0.000003261 -0.000002905 12 6 0.000004298 0.000008506 0.000012930 13 6 -0.000000287 -0.000001498 0.000001462 14 1 -0.000003881 0.000007087 0.000001867 15 1 0.000009016 0.000001244 0.000000992 16 1 -0.000001401 -0.000006439 0.000000148 17 1 0.000004138 0.000003185 0.000002943 18 1 -0.000002993 -0.000010034 0.000004885 19 1 -0.000001739 0.000002117 0.000001023 20 1 0.000001525 0.000002736 -0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025146 RMS 0.000007578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041655 RMS 0.000007918 Search for a saddle point. Step number 27 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00121 0.00187 0.00264 0.00358 0.01456 Eigenvalues --- 0.03749 0.03820 0.03834 0.03848 0.04310 Eigenvalues --- 0.04893 0.04898 0.04912 0.05716 0.05717 Eigenvalues --- 0.05718 0.05719 0.07631 0.07662 0.07707 Eigenvalues --- 0.07827 0.11562 0.11673 0.11678 0.11683 Eigenvalues --- 0.15591 0.15984 0.15990 0.15992 0.16006 Eigenvalues --- 0.16010 0.21699 0.21942 0.21956 0.27020 Eigenvalues --- 0.28459 0.28505 0.28521 0.28620 0.34572 Eigenvalues --- 0.34759 0.34804 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34816 0.34819 0.34829 0.42395 Eigenvectors required to have negative eigenvalues: D27 D26 D25 D21 D20 1 -0.31136 -0.31029 -0.30989 -0.30857 -0.30750 D19 D24 D23 D22 D30 1 -0.30710 -0.30606 -0.30500 -0.30459 0.08915 RFO step: Lambda0=8.488086685D-09 Lambda=-4.94963381D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069420 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90053 -0.00002 0.00000 -0.00002 -0.00002 2.90051 R2 2.89431 -0.00001 0.00000 -0.00002 -0.00002 2.89429 R3 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07341 R4 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R5 2.92706 0.00002 0.00000 0.00006 0.00006 2.92712 R6 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 R7 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R8 2.89261 -0.00001 0.00000 -0.00002 -0.00002 2.89259 R9 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 R10 2.06865 0.00000 0.00000 0.00000 0.00000 2.06866 R11 2.06566 0.00000 0.00000 0.00001 0.00001 2.06567 R12 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R13 2.06665 -0.00000 0.00000 -0.00000 -0.00000 2.06665 R14 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R15 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 R16 2.06950 0.00000 0.00000 0.00000 0.00000 2.06951 R17 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R18 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 R19 2.06684 0.00000 0.00000 0.00000 0.00000 2.06684 A1 1.99690 -0.00004 0.00000 -0.00004 -0.00004 1.99685 A2 1.90564 0.00001 0.00000 -0.00002 -0.00002 1.90562 A3 1.90265 0.00001 0.00000 0.00004 0.00004 1.90270 A4 1.90721 0.00001 0.00000 -0.00000 -0.00000 1.90720 A5 1.89642 0.00001 0.00000 0.00002 0.00002 1.89644 A6 1.84927 -0.00001 0.00000 0.00001 0.00001 1.84928 A7 2.00213 -0.00003 0.00000 -0.00002 -0.00002 2.00211 A8 1.89686 0.00001 0.00000 -0.00003 -0.00003 1.89682 A9 1.89293 0.00001 0.00000 -0.00004 -0.00004 1.89289 A10 1.91003 0.00001 0.00000 0.00003 0.00003 1.91006 A11 1.91105 0.00001 0.00000 0.00007 0.00007 1.91112 A12 1.84418 -0.00000 0.00000 -0.00001 -0.00001 1.84417 A13 1.98971 0.00000 0.00000 0.00004 0.00004 1.98975 A14 1.91206 0.00000 0.00000 0.00003 0.00003 1.91209 A15 1.91225 0.00000 0.00000 0.00003 0.00003 1.91228 A16 1.89963 -0.00000 0.00000 -0.00006 -0.00006 1.89957 A17 1.90230 -0.00000 0.00000 -0.00004 -0.00004 1.90226 A18 1.84204 0.00000 0.00000 -0.00000 -0.00000 1.84204 A19 1.94607 0.00000 0.00000 0.00002 0.00002 1.94610 A20 1.94098 -0.00000 0.00000 -0.00000 -0.00000 1.94098 A21 1.93869 -0.00000 0.00000 -0.00003 -0.00003 1.93866 A22 1.88078 0.00000 0.00000 0.00000 0.00000 1.88078 A23 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A24 1.87539 0.00000 0.00000 0.00001 0.00001 1.87540 A25 1.97363 -0.00000 0.00000 -0.00000 -0.00000 1.97363 A26 1.90152 -0.00000 0.00000 -0.00001 -0.00001 1.90151 A27 1.91724 -0.00000 0.00000 -0.00003 -0.00003 1.91722 A28 1.91059 0.00000 0.00000 0.00001 0.00001 1.91060 A29 1.90580 0.00000 0.00000 0.00002 0.00002 1.90581 A30 1.85104 0.00000 0.00000 0.00001 0.00001 1.85105 A31 1.94618 -0.00000 0.00000 -0.00001 -0.00001 1.94617 A32 1.94022 0.00000 0.00000 0.00000 0.00000 1.94022 A33 1.94044 0.00000 0.00000 0.00001 0.00001 1.94044 A34 1.87881 0.00000 0.00000 0.00000 0.00000 1.87882 A35 1.87908 0.00000 0.00000 -0.00000 -0.00000 1.87908 A36 1.87595 -0.00000 0.00000 -0.00000 -0.00000 1.87595 D1 -1.18184 0.00000 0.00000 -0.00011 -0.00011 -1.18194 D2 0.96214 0.00000 0.00000 -0.00010 -0.00010 0.96204 D3 2.95903 0.00000 0.00000 -0.00015 -0.00015 2.95888 D4 0.96150 -0.00000 0.00000 -0.00015 -0.00015 0.96134 D5 3.10548 -0.00000 0.00000 -0.00015 -0.00015 3.10533 D6 -1.18082 -0.00000 0.00000 -0.00020 -0.00020 -1.18102 D7 2.97430 0.00000 0.00000 -0.00013 -0.00013 2.97417 D8 -1.16491 0.00000 0.00000 -0.00012 -0.00012 -1.16503 D9 0.83198 0.00000 0.00000 -0.00017 -0.00017 0.83181 D10 3.13164 -0.00000 0.00000 -0.00058 -0.00058 3.13106 D11 -1.02290 -0.00000 0.00000 -0.00057 -0.00057 -1.02348 D12 0.99777 -0.00000 0.00000 -0.00058 -0.00058 0.99719 D13 0.98916 0.00000 0.00000 -0.00053 -0.00053 0.98863 D14 3.11780 0.00000 0.00000 -0.00052 -0.00052 3.11728 D15 -1.14472 0.00000 0.00000 -0.00053 -0.00053 -1.14524 D16 -1.02109 -0.00000 0.00000 -0.00054 -0.00054 -1.02163 D17 1.10755 -0.00000 0.00000 -0.00053 -0.00053 1.10702 D18 3.12822 -0.00000 0.00000 -0.00054 -0.00054 3.12768 D19 2.07875 0.00000 0.00000 -0.00078 -0.00078 2.07797 D20 -2.07117 0.00000 0.00000 -0.00080 -0.00080 -2.07197 D21 -0.05813 0.00001 0.00000 -0.00078 -0.00078 -0.05891 D22 -0.05812 0.00001 0.00000 -0.00075 -0.00075 -0.05887 D23 2.07515 0.00001 0.00000 -0.00077 -0.00077 2.07437 D24 -2.19501 0.00001 0.00000 -0.00074 -0.00074 -2.19575 D25 -2.07192 -0.00000 0.00000 -0.00079 -0.00079 -2.07271 D26 0.06135 -0.00000 0.00000 -0.00082 -0.00082 0.06053 D27 2.07438 0.00000 0.00000 -0.00079 -0.00079 2.07359 D28 3.13760 0.00001 0.00000 0.00056 0.00056 3.13816 D29 -1.04591 0.00001 0.00000 0.00057 0.00057 -1.04534 D30 1.04197 0.00001 0.00000 0.00056 0.00056 1.04253 D31 0.99751 0.00001 0.00000 0.00054 0.00054 0.99805 D32 3.09718 0.00001 0.00000 0.00055 0.00055 3.09774 D33 -1.09811 0.00001 0.00000 0.00054 0.00054 -1.09758 D34 -1.00326 0.00001 0.00000 0.00060 0.00060 -1.00267 D35 1.09641 0.00001 0.00000 0.00061 0.00061 1.09702 D36 -3.09889 0.00001 0.00000 0.00060 0.00060 -3.09829 D37 3.13363 -0.00000 0.00000 -0.00063 -0.00063 3.13301 D38 -1.05283 -0.00000 0.00000 -0.00062 -0.00062 -1.05345 D39 1.03641 -0.00000 0.00000 -0.00062 -0.00062 1.03579 D40 1.01009 -0.00000 0.00000 -0.00062 -0.00062 1.00946 D41 3.10681 -0.00000 0.00000 -0.00062 -0.00062 3.10619 D42 -1.08713 -0.00000 0.00000 -0.00062 -0.00062 -1.08775 D43 -1.00930 -0.00001 0.00000 -0.00065 -0.00065 -1.00995 D44 1.08742 -0.00001 0.00000 -0.00065 -0.00065 1.08678 D45 -3.10652 -0.00001 0.00000 -0.00064 -0.00064 -3.10716 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002689 0.001800 NO RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-2.050409D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161764 -0.339715 0.013153 2 6 0 -0.075843 -0.207906 1.523793 3 6 0 1.057714 -0.781342 2.410085 4 6 0 1.725293 0.256357 3.315924 5 1 0 2.514928 -0.191892 3.924550 6 1 0 2.173466 1.063320 2.729703 7 1 0 0.999066 0.709629 3.996475 8 1 0 0.663006 -1.590540 3.031188 9 1 0 1.820611 -1.243899 1.775762 10 1 0 -0.226847 0.850741 1.764363 11 1 0 -1.018733 -0.704212 1.770569 12 6 0 1.310826 0.518627 -0.524145 13 6 0 1.530277 0.352945 -2.028919 14 1 0 2.349025 0.982269 -2.386031 15 1 0 1.774234 -0.683043 -2.280730 16 1 0 0.632717 0.625230 -2.591487 17 1 0 1.104325 1.571240 -0.298773 18 1 0 2.237797 0.271926 0.004233 19 1 0 0.350933 -1.392412 -0.231572 20 1 0 -0.757597 -0.067325 -0.518143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534882 0.000000 3 C 2.596737 1.548965 0.000000 4 C 3.702461 2.582898 1.530694 0.000000 5 H 4.567084 3.532136 2.182780 1.093104 0.000000 6 H 3.659931 2.851249 2.179411 1.093482 1.766299 7 H 4.203456 2.848061 2.177858 1.093623 1.765149 8 H 3.305199 2.174813 1.093785 2.149548 2.486751 9 H 2.583817 2.175616 1.094686 2.152197 2.491202 10 H 2.152891 1.096088 2.175029 2.563491 3.642915 11 H 2.148241 1.093737 2.174066 3.292490 4.169996 12 C 1.531595 2.577741 3.219268 3.871265 4.663216 13 C 2.553951 3.939027 4.605939 5.349271 6.058892 14 H 3.505401 4.752181 5.270724 5.781719 6.421029 15 H 2.824860 4.257104 4.746242 5.675157 6.268601 16 H 2.817280 4.258134 5.212944 6.018911 6.831482 17 H 2.153479 2.807117 3.588137 3.896223 4.789039 18 H 2.164278 2.809312 2.879253 3.351149 3.957375 19 H 1.097199 2.160208 2.802017 4.146327 4.837094 20 H 1.096220 2.157326 3.518479 4.579256 5.519281 6 7 8 9 10 6 H 0.000000 7 H 1.763241 0.000000 8 H 3.068444 2.517040 0.000000 9 H 2.521461 3.069653 1.742500 0.000000 10 H 2.595877 2.550510 2.890767 2.929118 0.000000 11 H 3.772829 3.320409 2.281005 2.890184 1.744992 12 C 3.410039 4.535380 4.184333 2.942099 2.777049 13 C 4.854154 6.059272 5.489442 4.136399 4.210020 14 H 5.119387 6.529402 6.229628 4.749270 4.886531 15 H 5.321054 6.476397 5.502259 4.095343 4.766508 16 H 5.557058 6.598679 6.043594 4.896692 4.445574 17 H 3.251571 4.382077 4.613053 3.569561 2.558841 18 H 2.838773 4.202861 3.887314 2.368562 3.083433 19 H 4.256923 4.766029 3.283633 2.492268 3.057666 20 H 4.518627 4.906251 4.115343 3.646023 2.516818 11 12 13 14 15 11 H 0.000000 12 C 3.491116 0.000000 13 C 4.695864 1.529691 0.000000 14 H 5.609218 2.181614 1.092669 0.000000 15 H 4.920786 2.178153 1.093707 1.764862 0.000000 16 H 4.849972 2.178324 1.093726 1.765049 1.763862 17 H 3.737276 1.096097 2.158491 2.500562 3.075505 18 H 3.831159 1.095135 2.154264 2.496061 2.519506 19 H 2.521542 2.158486 2.769039 3.777985 2.593846 20 H 2.389983 2.149825 2.773705 3.773824 3.145789 16 17 18 19 20 16 H 0.000000 17 H 2.524656 0.000000 18 H 3.072273 1.750654 0.000000 19 H 3.117608 3.058652 2.527030 0.000000 20 H 2.590629 2.489934 3.059469 1.751233 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721271 -0.912900 0.023056 2 6 0 -0.769151 -0.998371 -0.333593 3 6 0 -1.701195 -0.156169 0.572653 4 6 0 -2.487638 0.923359 -0.175110 5 1 0 -3.133300 1.489583 0.501195 6 1 0 -1.816321 1.632565 -0.667109 7 1 0 -3.122947 0.482523 -0.948452 8 1 0 -2.406990 -0.815830 1.085553 9 1 0 -1.112525 0.316604 1.365300 10 1 0 -0.898647 -0.689530 -1.377268 11 1 0 -1.074461 -2.047964 -0.296184 12 6 0 1.355172 0.458118 -0.230443 13 6 0 2.836058 0.513465 0.148855 14 1 0 3.264003 1.498942 -0.050199 15 1 0 2.979885 0.297989 1.211437 16 1 0 3.416567 -0.220851 -0.416851 17 1 0 1.239693 0.713176 -1.290179 18 1 0 0.811592 1.227970 0.327383 19 1 0 0.855842 -1.184759 1.077489 20 1 0 1.270511 -1.665435 -0.554631 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6871611 1.5446776 1.3790596 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3933645594 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000019 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) = -237.153260328 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004033 -0.000023443 -0.000002983 2 6 -0.000004402 0.000020765 -0.000002873 3 6 0.000014895 0.000001277 -0.000013555 4 6 -0.000005986 0.000000804 0.000002306 5 1 0.000003178 0.000000076 -0.000005682 6 1 -0.000007993 0.000003944 0.000001083 7 1 -0.000000593 -0.000006155 0.000005797 8 1 -0.000011543 -0.000001319 -0.000002651 9 1 0.000001729 -0.000001624 0.000001124 10 1 0.000000413 -0.000000273 -0.000004500 11 1 0.000001930 -0.000002071 0.000003899 12 6 0.000004165 0.000007126 0.000008847 13 6 0.000001531 0.000000747 0.000000920 14 1 -0.000002132 0.000005638 0.000000625 15 1 0.000006988 0.000001559 0.000001358 16 1 -0.000000712 -0.000004290 0.000000923 17 1 0.000004196 0.000002907 0.000003532 18 1 -0.000001215 -0.000008844 0.000001543 19 1 -0.000002677 0.000000325 0.000000833 20 1 0.000002261 0.000002851 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023443 RMS 0.000006154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032403 RMS 0.000006195 Search for a saddle point. Step number 28 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00120 0.00212 0.00263 0.00348 0.01459 Eigenvalues --- 0.03748 0.03820 0.03833 0.03850 0.04290 Eigenvalues --- 0.04892 0.04895 0.04911 0.05716 0.05717 Eigenvalues --- 0.05718 0.05720 0.07631 0.07664 0.07706 Eigenvalues --- 0.07853 0.11558 0.11673 0.11678 0.11683 Eigenvalues --- 0.15590 0.15984 0.15991 0.15993 0.16006 Eigenvalues --- 0.16012 0.21693 0.21942 0.21958 0.27002 Eigenvalues --- 0.28456 0.28506 0.28521 0.28632 0.34569 Eigenvalues --- 0.34758 0.34804 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34816 0.34819 0.34829 0.42175 Eigenvectors required to have negative eigenvalues: D27 D21 D24 D25 D26 1 0.30000 0.29832 0.29816 0.29516 0.29449 D19 D22 D20 D23 D9 1 0.29348 0.29332 0.29281 0.29265 -0.10350 RFO step: Lambda0=8.031787805D-10 Lambda=-2.87784915D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042567 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90051 -0.00001 0.00000 0.00001 0.00001 2.90052 R2 2.89429 -0.00000 0.00000 0.00000 0.00000 2.89430 R3 2.07341 -0.00000 0.00000 0.00000 0.00000 2.07341 R4 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 R5 2.92712 -0.00001 0.00000 -0.00002 -0.00002 2.92710 R6 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 R7 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R8 2.89259 -0.00000 0.00000 0.00001 0.00001 2.89260 R9 2.06695 0.00000 0.00000 0.00000 0.00000 2.06696 R10 2.06866 0.00000 0.00000 -0.00000 -0.00000 2.06866 R11 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R12 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R13 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R14 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R15 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 R16 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R17 2.06484 0.00000 0.00000 0.00000 0.00000 2.06485 R18 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 R19 2.06684 0.00000 0.00000 0.00000 0.00000 2.06684 A1 1.99685 -0.00003 0.00000 -0.00002 -0.00002 1.99683 A2 1.90562 0.00001 0.00000 0.00001 0.00001 1.90563 A3 1.90270 0.00001 0.00000 0.00001 0.00001 1.90271 A4 1.90720 0.00001 0.00000 -0.00000 -0.00000 1.90720 A5 1.89644 0.00001 0.00000 0.00000 0.00000 1.89644 A6 1.84928 -0.00000 0.00000 0.00000 0.00000 1.84928 A7 2.00211 -0.00003 0.00000 -0.00002 -0.00002 2.00209 A8 1.89682 0.00001 0.00000 0.00001 0.00001 1.89684 A9 1.89289 0.00001 0.00000 0.00002 0.00002 1.89290 A10 1.91006 0.00001 0.00000 -0.00001 -0.00001 1.91006 A11 1.91112 0.00001 0.00000 -0.00000 -0.00000 1.91112 A12 1.84417 -0.00000 0.00000 0.00000 0.00000 1.84418 A13 1.98975 -0.00000 0.00000 -0.00001 -0.00001 1.98974 A14 1.91209 -0.00000 0.00000 -0.00001 -0.00001 1.91208 A15 1.91228 -0.00000 0.00000 -0.00000 -0.00000 1.91228 A16 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A17 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A18 1.84204 0.00000 0.00000 0.00000 0.00000 1.84204 A19 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94609 A20 1.94098 0.00000 0.00000 -0.00000 -0.00000 1.94098 A21 1.93866 0.00000 0.00000 0.00001 0.00001 1.93867 A22 1.88078 0.00000 0.00000 0.00000 0.00000 1.88078 A23 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A24 1.87540 -0.00000 0.00000 -0.00000 -0.00000 1.87540 A25 1.97363 0.00000 0.00000 0.00001 0.00001 1.97364 A26 1.90151 -0.00000 0.00000 -0.00001 -0.00001 1.90150 A27 1.91722 -0.00000 0.00000 -0.00001 -0.00001 1.91720 A28 1.91060 0.00000 0.00000 0.00000 0.00000 1.91061 A29 1.90581 -0.00000 0.00000 0.00001 0.00001 1.90582 A30 1.85105 0.00000 0.00000 -0.00000 -0.00000 1.85105 A31 1.94617 -0.00000 0.00000 0.00000 0.00000 1.94617 A32 1.94022 -0.00000 0.00000 -0.00000 -0.00000 1.94022 A33 1.94044 -0.00000 0.00000 -0.00000 -0.00000 1.94044 A34 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A35 1.87908 0.00000 0.00000 -0.00000 -0.00000 1.87908 A36 1.87595 0.00000 0.00000 -0.00000 -0.00000 1.87595 D1 -1.18194 0.00000 0.00000 -0.00027 -0.00027 -1.18221 D2 0.96204 -0.00000 0.00000 -0.00028 -0.00028 0.96176 D3 2.95888 0.00001 0.00000 -0.00026 -0.00026 2.95862 D4 0.96134 0.00000 0.00000 -0.00028 -0.00028 0.96106 D5 3.10533 -0.00000 0.00000 -0.00030 -0.00030 3.10503 D6 -1.18102 0.00000 0.00000 -0.00027 -0.00027 -1.18129 D7 2.97417 0.00000 0.00000 -0.00027 -0.00027 2.97390 D8 -1.16503 0.00000 0.00000 -0.00028 -0.00028 -1.16531 D9 0.83181 0.00001 0.00000 -0.00026 -0.00026 0.83155 D10 3.13106 0.00000 0.00000 -0.00047 -0.00047 3.13059 D11 -1.02348 0.00000 0.00000 -0.00046 -0.00046 -1.02394 D12 0.99719 0.00000 0.00000 -0.00047 -0.00047 0.99671 D13 0.98863 0.00000 0.00000 -0.00046 -0.00046 0.98817 D14 3.11728 0.00000 0.00000 -0.00045 -0.00045 3.11683 D15 -1.14524 0.00000 0.00000 -0.00046 -0.00046 -1.14571 D16 -1.02163 -0.00000 0.00000 -0.00046 -0.00046 -1.02210 D17 1.10702 -0.00000 0.00000 -0.00046 -0.00046 1.10656 D18 3.12768 -0.00000 0.00000 -0.00047 -0.00047 3.12721 D19 2.07797 0.00000 0.00000 0.00033 0.00033 2.07830 D20 -2.07197 0.00000 0.00000 0.00032 0.00032 -2.07165 D21 -0.05891 0.00000 0.00000 0.00031 0.00031 -0.05860 D22 -0.05887 0.00001 0.00000 0.00033 0.00033 -0.05854 D23 2.07437 0.00001 0.00000 0.00032 0.00032 2.07469 D24 -2.19575 0.00000 0.00000 0.00032 0.00032 -2.19544 D25 -2.07271 0.00000 0.00000 0.00033 0.00033 -2.07238 D26 0.06053 0.00000 0.00000 0.00032 0.00032 0.06085 D27 2.07359 -0.00000 0.00000 0.00032 0.00032 2.07391 D28 3.13816 0.00000 0.00000 0.00032 0.00032 3.13847 D29 -1.04534 0.00000 0.00000 0.00032 0.00032 -1.04502 D30 1.04253 0.00000 0.00000 0.00032 0.00032 1.04285 D31 0.99805 0.00001 0.00000 0.00034 0.00034 0.99839 D32 3.09774 0.00001 0.00000 0.00034 0.00034 3.09807 D33 -1.09758 0.00001 0.00000 0.00034 0.00034 -1.09724 D34 -1.00267 0.00000 0.00000 0.00032 0.00032 -1.00234 D35 1.09702 0.00000 0.00000 0.00032 0.00032 1.09735 D36 -3.09829 0.00000 0.00000 0.00032 0.00032 -3.09797 D37 3.13301 -0.00000 0.00000 -0.00034 -0.00034 3.13266 D38 -1.05345 -0.00000 0.00000 -0.00034 -0.00034 -1.05379 D39 1.03579 -0.00000 0.00000 -0.00034 -0.00034 1.03545 D40 1.00946 -0.00000 0.00000 -0.00034 -0.00034 1.00912 D41 3.10619 -0.00000 0.00000 -0.00034 -0.00034 3.10585 D42 -1.08775 -0.00000 0.00000 -0.00034 -0.00034 -1.08809 D43 -1.00995 -0.00000 0.00000 -0.00035 -0.00035 -1.01029 D44 1.08678 -0.00000 0.00000 -0.00034 -0.00034 1.08643 D45 -3.10716 -0.00000 0.00000 -0.00035 -0.00035 -3.10751 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001885 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-1.398766D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161673 -0.339525 0.013153 2 6 0 -0.075782 -0.207670 1.523817 3 6 0 1.057740 -0.781349 2.409981 4 6 0 1.725317 0.256116 3.316094 5 1 0 2.515146 -0.192233 3.924392 6 1 0 2.173236 1.063383 2.730097 7 1 0 0.999148 0.709004 3.996963 8 1 0 0.662986 -1.590688 3.030874 9 1 0 1.820630 -1.243775 1.775556 10 1 0 -0.226533 0.851006 1.764420 11 1 0 -1.018749 -0.703781 1.770689 12 6 0 1.310636 0.518873 -0.524271 13 6 0 1.530394 0.352686 -2.028945 14 1 0 2.348836 0.982321 -2.386206 15 1 0 1.774965 -0.683270 -2.280289 16 1 0 0.632759 0.624233 -2.591752 17 1 0 1.103858 1.571521 -0.299321 18 1 0 2.237565 0.272572 0.004369 19 1 0 0.350889 -1.392217 -0.231556 20 1 0 -0.757752 -0.067207 -0.518067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534887 0.000000 3 C 2.596716 1.548956 0.000000 4 C 3.702592 2.582888 1.530697 0.000000 5 H 4.567091 3.532125 2.182780 1.093103 0.000000 6 H 3.660099 2.851099 2.179413 1.093482 1.766300 7 H 4.203751 2.848195 2.177865 1.093623 1.765148 8 H 3.305052 2.174796 1.093786 2.149554 2.486875 9 H 2.583771 2.175607 1.094685 2.152212 2.491102 10 H 2.152906 1.096088 2.175014 2.563455 3.642888 11 H 2.148259 1.093736 2.174056 3.292351 4.169956 12 C 1.531596 2.577729 3.219374 3.871615 4.663380 13 C 2.553960 3.939025 4.605812 5.349463 6.058786 14 H 3.505408 4.752172 5.270757 5.782074 6.421128 15 H 2.825022 4.257075 4.745805 5.674893 6.267938 16 H 2.817140 4.258169 5.212831 6.019288 6.831554 17 H 2.153474 2.807295 3.588655 3.897143 4.789813 18 H 2.164271 2.809080 2.879186 3.351148 3.957231 19 H 1.097199 2.160217 2.801877 4.146308 4.836928 20 H 1.096218 2.157338 3.518448 4.579406 5.519324 6 7 8 9 10 6 H 0.000000 7 H 1.763241 0.000000 8 H 3.068454 2.516926 0.000000 9 H 2.521598 3.069663 1.742502 0.000000 10 H 2.595482 2.550825 2.890851 2.929011 0.000000 11 H 3.772546 3.320266 2.280987 2.890276 1.744995 12 C 3.410496 4.535938 4.184346 2.942146 2.776924 13 C 4.854567 6.059765 5.489159 4.136079 4.210075 14 H 5.119958 6.530024 6.229545 4.749186 4.886458 15 H 5.321032 6.476436 5.501669 4.094646 4.766516 16 H 5.557697 6.599439 6.043237 4.896311 4.445902 17 H 3.252560 4.383259 4.613473 3.569981 2.558927 18 H 2.838858 4.202971 3.887258 2.368596 3.082880 19 H 4.257031 4.766104 3.283328 2.492122 3.057677 20 H 4.518794 4.906598 4.115152 3.645966 2.516954 11 12 13 14 15 11 H 0.000000 12 C 3.491097 0.000000 13 C 4.695900 1.529691 0.000000 14 H 5.609221 2.181616 1.092669 0.000000 15 H 4.920944 2.178153 1.093707 1.764863 0.000000 16 H 4.849948 2.178324 1.093726 1.765049 1.763862 17 H 3.737299 1.096097 2.158493 2.500444 3.075501 18 H 3.831023 1.095135 2.154269 2.496192 2.519383 19 H 2.521674 2.158486 2.768849 3.777929 2.593821 20 H 2.389927 2.149827 2.773927 3.773903 3.146366 16 17 18 19 20 16 H 0.000000 17 H 2.524783 0.000000 18 H 3.072280 1.750654 0.000000 19 H 3.117057 3.058644 2.527198 0.000000 20 H 2.590710 2.489754 3.059463 1.751235 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721295 -0.912893 0.023060 2 6 0 -0.769146 -0.998301 -0.333553 3 6 0 -1.701099 -0.156053 0.572730 4 6 0 -2.487851 0.923221 -0.175081 5 1 0 -3.133203 1.489701 0.501304 6 1 0 -1.816736 1.632234 -0.667633 7 1 0 -3.123511 0.482122 -0.947985 8 1 0 -2.406691 -0.815722 1.085900 9 1 0 -1.112319 0.316942 1.365163 10 1 0 -0.898673 -0.689442 -1.377218 11 1 0 -1.074519 -2.047875 -0.296133 12 6 0 1.355308 0.458006 -0.230814 13 6 0 2.836043 0.513529 0.149048 14 1 0 3.264155 1.498811 -0.050614 15 1 0 2.979416 0.298881 1.211857 16 1 0 3.416721 -0.221285 -0.415841 17 1 0 1.240247 0.712573 -1.290712 18 1 0 0.811499 1.228110 0.326441 19 1 0 0.855853 -1.184477 1.077566 20 1 0 1.270460 -1.665630 -0.554433 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6874409 1.5445830 1.3790293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3921183957 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000079 -0.000003 -0.000007 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) = -237.153260356 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004436 -0.000022961 -0.000001664 2 6 -0.000006711 0.000021088 -0.000004588 3 6 0.000015951 0.000001948 -0.000011074 4 6 -0.000006333 -0.000001757 0.000002698 5 1 0.000002608 0.000000007 -0.000004279 6 1 -0.000006924 0.000002820 0.000000522 7 1 -0.000000991 -0.000005410 0.000004508 8 1 -0.000008664 -0.000002385 -0.000003041 9 1 0.000003343 0.000000571 0.000001442 10 1 -0.000000852 -0.000000107 -0.000006938 11 1 0.000001534 -0.000001256 0.000003388 12 6 0.000004075 0.000006477 0.000009202 13 6 0.000000446 0.000001526 0.000001519 14 1 -0.000001520 0.000004878 0.000001000 15 1 0.000006013 0.000001277 0.000001194 16 1 -0.000000430 -0.000003303 0.000000713 17 1 0.000004161 0.000002682 0.000004640 18 1 0.000000016 -0.000008634 0.000000229 19 1 -0.000003667 -0.000000002 0.000002615 20 1 0.000002381 0.000002543 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022961 RMS 0.000006021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032439 RMS 0.000006087 Search for a saddle point. Step number 29 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00139 0.00203 0.00259 0.00326 0.01540 Eigenvalues --- 0.03737 0.03819 0.03833 0.03850 0.04236 Eigenvalues --- 0.04879 0.04894 0.04909 0.05716 0.05717 Eigenvalues --- 0.05718 0.05720 0.07631 0.07662 0.07706 Eigenvalues --- 0.07866 0.11551 0.11673 0.11679 0.11683 Eigenvalues --- 0.15587 0.15984 0.15991 0.15993 0.16006 Eigenvalues --- 0.16014 0.21677 0.21941 0.21959 0.26934 Eigenvalues --- 0.28453 0.28506 0.28521 0.28642 0.34559 Eigenvalues --- 0.34754 0.34804 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34816 0.34819 0.34829 0.41624 Eigenvectors required to have negative eigenvalues: D27 D24 D21 D25 D22 1 0.31054 0.30939 0.30902 0.30761 0.30646 D19 D26 D23 D20 D6 1 0.30610 0.30568 0.30453 0.30417 -0.10406 RFO step: Lambda0=1.152402081D-08 Lambda=-3.87119923D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063424 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90052 -0.00001 0.00000 -0.00001 -0.00001 2.90051 R2 2.89430 -0.00000 0.00000 0.00002 0.00002 2.89431 R3 2.07341 -0.00000 0.00000 -0.00000 -0.00000 2.07340 R4 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 R5 2.92710 -0.00000 0.00000 -0.00001 -0.00001 2.92709 R6 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 R7 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R8 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R9 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R10 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 R11 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R12 2.06638 0.00000 0.00000 -0.00000 -0.00000 2.06638 R13 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R14 2.89070 -0.00000 0.00000 -0.00001 -0.00001 2.89069 R15 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 R16 2.06951 0.00000 0.00000 -0.00000 -0.00000 2.06950 R17 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R18 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06680 R19 2.06684 0.00000 0.00000 0.00000 0.00000 2.06684 A1 1.99683 -0.00003 0.00000 -0.00004 -0.00004 1.99679 A2 1.90563 0.00001 0.00000 -0.00000 -0.00000 1.90562 A3 1.90271 0.00001 0.00000 -0.00001 -0.00001 1.90270 A4 1.90720 0.00001 0.00000 0.00002 0.00002 1.90722 A5 1.89644 0.00001 0.00000 0.00001 0.00001 1.89646 A6 1.84928 -0.00000 0.00000 0.00002 0.00002 1.84930 A7 2.00209 -0.00003 0.00000 -0.00005 -0.00005 2.00204 A8 1.89684 0.00001 0.00000 0.00002 0.00002 1.89686 A9 1.89290 0.00001 0.00000 0.00002 0.00002 1.89292 A10 1.91006 0.00001 0.00000 -0.00001 -0.00001 1.91005 A11 1.91112 0.00001 0.00000 0.00000 0.00000 1.91112 A12 1.84418 -0.00000 0.00000 0.00002 0.00002 1.84420 A13 1.98974 -0.00000 0.00000 0.00000 0.00000 1.98974 A14 1.91208 -0.00000 0.00000 -0.00003 -0.00003 1.91205 A15 1.91228 -0.00000 0.00000 -0.00002 -0.00002 1.91225 A16 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A17 1.90228 0.00000 0.00000 0.00003 0.00003 1.90231 A18 1.84204 0.00000 0.00000 0.00001 0.00001 1.84205 A19 1.94609 -0.00000 0.00000 -0.00001 -0.00001 1.94608 A20 1.94098 -0.00000 0.00000 0.00001 0.00001 1.94099 A21 1.93867 -0.00000 0.00000 0.00001 0.00001 1.93868 A22 1.88078 0.00000 0.00000 -0.00000 -0.00000 1.88078 A23 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A24 1.87540 0.00000 0.00000 -0.00000 -0.00000 1.87539 A25 1.97364 0.00000 0.00000 0.00001 0.00001 1.97365 A26 1.90150 -0.00000 0.00000 0.00000 0.00000 1.90150 A27 1.91720 -0.00000 0.00000 -0.00001 -0.00001 1.91719 A28 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A29 1.90582 -0.00000 0.00000 -0.00001 -0.00001 1.90581 A30 1.85105 0.00000 0.00000 0.00001 0.00001 1.85105 A31 1.94617 -0.00000 0.00000 0.00000 0.00000 1.94617 A32 1.94022 -0.00000 0.00000 -0.00000 -0.00000 1.94022 A33 1.94044 -0.00000 0.00000 -0.00001 -0.00001 1.94043 A34 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A35 1.87908 0.00000 0.00000 -0.00000 -0.00000 1.87908 A36 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 D1 -1.18221 0.00000 0.00000 0.00018 0.00018 -1.18203 D2 0.96176 0.00000 0.00000 0.00015 0.00015 0.96191 D3 2.95862 0.00001 0.00000 0.00020 0.00020 2.95882 D4 0.96106 0.00000 0.00000 0.00018 0.00018 0.96124 D5 3.10503 -0.00000 0.00000 0.00014 0.00014 3.10518 D6 -1.18129 0.00000 0.00000 0.00019 0.00019 -1.18110 D7 2.97390 0.00001 0.00000 0.00019 0.00019 2.97409 D8 -1.16531 0.00000 0.00000 0.00016 0.00016 -1.16515 D9 0.83155 0.00001 0.00000 0.00021 0.00021 0.83176 D10 3.13059 0.00000 0.00000 -0.00029 -0.00029 3.13030 D11 -1.02394 0.00000 0.00000 -0.00028 -0.00028 -1.02422 D12 0.99671 0.00000 0.00000 -0.00028 -0.00028 0.99644 D13 0.98817 0.00000 0.00000 -0.00028 -0.00028 0.98789 D14 3.11683 0.00001 0.00000 -0.00027 -0.00027 3.11656 D15 -1.14571 0.00000 0.00000 -0.00026 -0.00026 -1.14597 D16 -1.02210 -0.00000 0.00000 -0.00032 -0.00032 -1.02241 D17 1.10656 -0.00000 0.00000 -0.00031 -0.00031 1.10625 D18 3.12721 -0.00000 0.00000 -0.00030 -0.00030 3.12691 D19 2.07830 0.00000 0.00000 -0.00081 -0.00081 2.07749 D20 -2.07165 0.00000 0.00000 -0.00083 -0.00083 -2.07248 D21 -0.05860 0.00000 0.00000 -0.00084 -0.00084 -0.05944 D22 -0.05854 0.00001 0.00000 -0.00079 -0.00079 -0.05933 D23 2.07469 0.00001 0.00000 -0.00081 -0.00081 2.07389 D24 -2.19544 0.00001 0.00000 -0.00082 -0.00082 -2.19626 D25 -2.07238 0.00000 0.00000 -0.00082 -0.00082 -2.07319 D26 0.06085 0.00000 0.00000 -0.00083 -0.00083 0.06002 D27 2.07391 0.00000 0.00000 -0.00085 -0.00085 2.07306 D28 3.13847 0.00000 0.00000 0.00084 0.00084 3.13931 D29 -1.04502 0.00000 0.00000 0.00084 0.00084 -1.04419 D30 1.04285 0.00000 0.00000 0.00084 0.00084 1.04369 D31 0.99839 0.00001 0.00000 0.00087 0.00087 0.99926 D32 3.09807 0.00001 0.00000 0.00087 0.00087 3.09894 D33 -1.09724 0.00001 0.00000 0.00088 0.00088 -1.09636 D34 -1.00234 0.00000 0.00000 0.00084 0.00084 -1.00150 D35 1.09735 0.00000 0.00000 0.00084 0.00084 1.09818 D36 -3.09797 0.00000 0.00000 0.00084 0.00084 -3.09712 D37 3.13266 -0.00000 0.00000 -0.00073 -0.00073 3.13193 D38 -1.05379 -0.00000 0.00000 -0.00072 -0.00072 -1.05452 D39 1.03545 -0.00000 0.00000 -0.00073 -0.00073 1.03472 D40 1.00912 -0.00000 0.00000 -0.00074 -0.00074 1.00838 D41 3.10585 -0.00000 0.00000 -0.00074 -0.00074 3.10511 D42 -1.08809 -0.00000 0.00000 -0.00074 -0.00074 -1.08883 D43 -1.01029 -0.00000 0.00000 -0.00075 -0.00075 -1.01104 D44 1.08643 -0.00000 0.00000 -0.00074 -0.00074 1.08569 D45 -3.10751 -0.00000 0.00000 -0.00074 -0.00074 -3.10825 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-1.359394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161467 -0.339452 0.013189 2 6 0 -0.076116 -0.207791 1.523846 3 6 0 1.057434 -0.781474 2.409962 4 6 0 1.725634 0.256160 3.315426 5 1 0 2.516031 -0.192043 3.923094 6 1 0 2.172961 1.063441 2.728997 7 1 0 0.999981 0.709011 3.996871 8 1 0 0.662524 -1.590372 3.031330 9 1 0 1.819960 -1.244486 1.775522 10 1 0 -0.226964 0.850840 1.764580 11 1 0 -1.019039 -0.704037 1.770616 12 6 0 1.310557 0.518963 -0.523960 13 6 0 1.530761 0.352712 -2.028558 14 1 0 2.348802 0.982911 -2.385746 15 1 0 1.776164 -0.683098 -2.279691 16 1 0 0.633038 0.623497 -2.591593 17 1 0 1.103685 1.571617 -0.299119 18 1 0 2.237343 0.272706 0.004950 19 1 0 0.350630 -1.392123 -0.231645 20 1 0 -0.757889 -0.066981 -0.518070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534883 0.000000 3 C 2.596664 1.548950 0.000000 4 C 3.702181 2.582888 1.530699 0.000000 5 H 4.566515 3.532119 2.182774 1.093103 0.000000 6 H 3.659212 2.850749 2.179425 1.093481 1.766297 7 H 4.203820 2.848572 2.177872 1.093624 1.765148 8 H 3.305305 2.174771 1.093787 2.149557 2.487178 9 H 2.583700 2.175588 1.094687 2.152240 2.490826 10 H 2.152915 1.096088 2.175005 2.563476 3.642912 11 H 2.148271 1.093736 2.174051 3.292665 4.170373 12 C 1.531605 2.577702 3.219178 3.870690 4.662080 13 C 2.553975 3.939009 4.605526 5.348407 6.057201 14 H 3.505420 4.752148 5.270626 5.780991 6.419497 15 H 2.825357 4.257201 4.745429 5.673631 6.266026 16 H 2.816831 4.258025 5.212447 6.018436 6.830220 17 H 2.153484 2.807388 3.588633 3.896431 4.788768 18 H 2.164270 2.808917 2.878812 3.349831 3.955440 19 H 1.097198 2.160209 2.801884 4.145984 4.836425 20 H 1.096217 2.157328 3.518419 4.579083 5.518889 6 7 8 9 10 6 H 0.000000 7 H 1.763237 0.000000 8 H 3.068477 2.516607 0.000000 9 H 2.521953 3.069675 1.742513 0.000000 10 H 2.595176 2.551202 2.890565 2.929234 0.000000 11 H 3.772444 3.321047 2.280930 2.889987 1.745010 12 C 3.409095 4.535470 4.184416 2.942255 2.776964 13 C 4.853029 6.059247 5.489252 4.135905 4.210181 14 H 5.118399 6.529329 6.229770 4.749434 4.886432 15 H 5.319286 6.475775 5.501845 4.094122 4.766720 16 H 5.556401 6.599228 6.043124 4.895900 4.446069 17 H 3.251320 4.382963 4.613533 3.570381 2.559101 18 H 2.837224 4.202006 3.887170 2.368756 3.082749 19 H 4.256300 4.766211 3.283838 2.491877 3.057681 20 H 4.517874 4.906828 4.115403 3.645874 2.516896 11 12 13 14 15 11 H 0.000000 12 C 3.491107 0.000000 13 C 4.695947 1.529687 0.000000 14 H 5.609233 2.181615 1.092669 0.000000 15 H 4.921239 2.178149 1.093706 1.764865 0.000000 16 H 4.849801 2.178317 1.093727 1.765049 1.763863 17 H 3.737427 1.096098 2.158491 2.500181 3.075490 18 H 3.830878 1.095135 2.154255 2.496446 2.519094 19 H 2.521608 2.158508 2.768764 3.778046 2.594101 20 H 2.390006 2.149845 2.774100 3.773859 3.147116 16 17 18 19 20 16 H 0.000000 17 H 2.525050 0.000000 18 H 3.072277 1.750659 0.000000 19 H 3.116381 3.058660 2.527315 0.000000 20 H 2.590546 2.489658 3.059469 1.751244 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721195 -0.913086 0.023007 2 6 0 -0.769258 -0.998593 -0.333511 3 6 0 -1.701114 -0.156170 0.572699 4 6 0 -2.487089 0.923713 -0.175056 5 1 0 -3.131763 1.490847 0.501427 6 1 0 -1.815476 1.632073 -0.667867 7 1 0 -3.123339 0.483088 -0.947745 8 1 0 -2.407204 -0.815676 1.085398 9 1 0 -1.112365 0.316266 1.365490 10 1 0 -0.898870 -0.689908 -1.377217 11 1 0 -1.074634 -2.048158 -0.295864 12 6 0 1.355060 0.457875 -0.230951 13 6 0 2.835712 0.513688 0.149177 14 1 0 3.263895 1.498786 -0.051238 15 1 0 2.978853 0.299943 1.212199 16 1 0 3.416487 -0.221626 -0.414962 17 1 0 1.240155 0.712277 -1.290907 18 1 0 0.811036 1.227972 0.326103 19 1 0 0.855830 -1.184642 1.077509 20 1 0 1.270366 -1.665793 -0.554518 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6848306 1.5450283 1.3792759 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 364 primitive gaussians, 258 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3980972165 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 246 RedAO= T EigKep= 1.73D-05 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-1704971/241363/Gau-194853.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000009 0.000035 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) = -237.153260365 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002455 -0.000013781 -0.000000989 2 6 -0.000005420 0.000017065 -0.000002723 3 6 0.000011689 0.000002683 -0.000006974 4 6 -0.000003637 -0.000003927 0.000002171 5 1 0.000001033 -0.000000087 -0.000001183 6 1 -0.000004260 0.000000596 -0.000000168 7 1 -0.000001837 -0.000003917 0.000001511 8 1 -0.000003128 -0.000002208 -0.000000862 9 1 0.000003130 0.000001308 0.000002413 10 1 -0.000004154 -0.000000670 -0.000006091 11 1 0.000000618 -0.000001075 -0.000000085 12 6 0.000001480 0.000004359 0.000008078 13 6 -0.000001112 0.000000937 -0.000000356 14 1 -0.000000038 0.000002847 0.000001719 15 1 0.000003620 0.000000987 0.000000428 16 1 0.000000551 -0.000001016 0.000000024 17 1 0.000002431 0.000001070 0.000005686 18 1 0.000000447 -0.000006487 -0.000000268 19 1 -0.000002534 -0.000000265 0.000002640 20 1 0.000003579 0.000001581 -0.000004972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017065 RMS 0.000004344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023210 RMS 0.000004345 Search for a saddle point. Step number 30 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00085 0.00210 0.00247 0.00317 0.01539 Eigenvalues --- 0.03719 0.03817 0.03833 0.03851 0.04151 Eigenvalues --- 0.04853 0.04894 0.04909 0.05716 0.05717 Eigenvalues --- 0.05718 0.05720 0.07631 0.07655 0.07706 Eigenvalues --- 0.07875 0.11530 0.11673 0.11679 0.11683 Eigenvalues --- 0.15581 0.15984 0.15991 0.15993 0.16006 Eigenvalues --- 0.16014 0.21632 0.21938 0.21960 0.26735 Eigenvalues --- 0.28440 0.28506 0.28521 0.28645 0.34522 Eigenvalues --- 0.34746 0.34802 0.34811 0.34812 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34816 0.34819 0.34829 0.40311 Eigenvectors required to have negative eigenvalues: D27 D24 D25 D21 D26 1 -0.29418 -0.29225 -0.29156 -0.29156 -0.29021 D22 D19 D23 D20 D6 1 -0.28963 -0.28893 -0.28828 -0.28758 0.12567 RFO step: Lambda0=2.267834975D-10 Lambda=-1.39910850D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021798 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90051 -0.00001 0.00000 -0.00000 -0.00000 2.90051 R2 2.89431 -0.00001 0.00000 -0.00001 -0.00001 2.89430 R3 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 R4 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 R5 2.92709 0.00001 0.00000 0.00003 0.00003 2.92713 R6 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07130 R7 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R8 2.89260 -0.00000 0.00000 -0.00001 -0.00001 2.89259 R9 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R10 2.06866 0.00000 0.00000 -0.00000 -0.00000 2.06865 R11 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R12 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R13 2.06665 -0.00000 0.00000 -0.00000 -0.00000 2.06665 R14 2.89069 -0.00000 0.00000 0.00000 0.00000 2.89069 R15 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 R16 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R17 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R18 2.06680 0.00000 0.00000 0.00000 0.00000 2.06681 R19 2.06684 0.00000 0.00000 0.00000 0.00000 2.06684 A1 1.99679 -0.00002 0.00000 -0.00003 -0.00003 1.99677 A2 1.90562 0.00001 0.00000 -0.00000 -0.00000 1.90562 A3 1.90270 0.00001 0.00000 0.00002 0.00002 1.90273 A4 1.90722 0.00001 0.00000 -0.00000 -0.00000 1.90722 A5 1.89646 0.00001 0.00000 -0.00001 -0.00001 1.89645 A6 1.84930 -0.00000 0.00000 0.00002 0.00002 1.84932 A7 2.00204 -0.00002 0.00000 -0.00001 -0.00001 2.00203 A8 1.89686 0.00000 0.00000 -0.00002 -0.00002 1.89683 A9 1.89292 0.00000 0.00000 -0.00002 -0.00002 1.89290 A10 1.91005 0.00001 0.00000 0.00003 0.00003 1.91008 A11 1.91112 0.00001 0.00000 0.00002 0.00002 1.91115 A12 1.84420 -0.00000 0.00000 0.00000 0.00000 1.84420 A13 1.98974 0.00000 0.00000 0.00001 0.00001 1.98975 A14 1.91205 -0.00000 0.00000 0.00001 0.00001 1.91206 A15 1.91225 0.00000 0.00000 0.00003 0.00003 1.91229 A16 1.89957 -0.00000 0.00000 -0.00003 -0.00003 1.89955 A17 1.90231 -0.00000 0.00000 -0.00002 -0.00002 1.90229 A18 1.84205 0.00000 0.00000 -0.00000 -0.00000 1.84205 A19 1.94608 0.00000 0.00000 0.00001 0.00001 1.94609 A20 1.94099 -0.00000 0.00000 -0.00002 -0.00002 1.94098 A21 1.93868 -0.00000 0.00000 -0.00001 -0.00001 1.93867 A22 1.88078 0.00000 0.00000 0.00000 0.00000 1.88078 A23 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A24 1.87539 0.00000 0.00000 0.00001 0.00001 1.87540 A25 1.97365 -0.00000 0.00000 -0.00001 -0.00001 1.97364 A26 1.90150 -0.00000 0.00000 -0.00001 -0.00001 1.90150 A27 1.91719 -0.00000 0.00000 -0.00001 -0.00001 1.91718 A28 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 A29 1.90581 0.00000 0.00000 0.00001 0.00001 1.90582 A30 1.85105 0.00000 0.00000 0.00001 0.00001 1.85106 A31 1.94617 -0.00000 0.00000 -0.00001 -0.00001 1.94616 A32 1.94022 0.00000 0.00000 0.00000 0.00000 1.94023 A33 1.94043 0.00000 0.00000 0.00000 0.00000 1.94044 A34 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A35 1.87908 0.00000 0.00000 0.00000 0.00000 1.87908 A36 1.87595 0.00000 0.00000 0.00000 0.00000 1.87595 D1 -1.18203 0.00000 0.00000 -0.00005 -0.00005 -1.18208 D2 0.96191 0.00000 0.00000 -0.00004 -0.00004 0.96187 D3 2.95882 0.00000 0.00000 -0.00005 -0.00005 2.95876 D4 0.96124 0.00000 0.00000 -0.00007 -0.00007 0.96117 D5 3.10518 0.00000 0.00000 -0.00006 -0.00006 3.10512 D6 -1.18110 0.00000 0.00000 -0.00007 -0.00007 -1.18117 D7 2.97409 0.00000 0.00000 -0.00004 -0.00004 2.97406 D8 -1.16515 0.00000 0.00000 -0.00002 -0.00002 -1.16518 D9 0.83176 0.00001 0.00000 -0.00004 -0.00004 0.83171 D10 3.13030 0.00000 0.00000 0.00012 0.00012 3.13042 D11 -1.02422 0.00000 0.00000 0.00012 0.00012 -1.02410 D12 0.99644 0.00000 0.00000 0.00012 0.00012 0.99656 D13 0.98789 0.00000 0.00000 0.00014 0.00014 0.98804 D14 3.11656 0.00000 0.00000 0.00014 0.00014 3.11670 D15 -1.14597 0.00000 0.00000 0.00014 0.00014 -1.14583 D16 -1.02241 0.00000 0.00000 0.00013 0.00013 -1.02228 D17 1.10625 0.00000 0.00000 0.00013 0.00013 1.10638 D18 3.12691 0.00000 0.00000 0.00013 0.00013 3.12704 D19 2.07749 0.00000 0.00000 0.00025 0.00025 2.07774 D20 -2.07248 0.00000 0.00000 0.00023 0.00023 -2.07225 D21 -0.05944 0.00000 0.00000 0.00025 0.00025 -0.05919 D22 -0.05933 0.00000 0.00000 0.00026 0.00026 -0.05907 D23 2.07389 0.00000 0.00000 0.00024 0.00024 2.07413 D24 -2.19626 0.00000 0.00000 0.00026 0.00026 -2.19600 D25 -2.07319 0.00000 0.00000 0.00023 0.00023 -2.07296 D26 0.06002 -0.00000 0.00000 0.00021 0.00021 0.06023 D27 2.07306 0.00000 0.00000 0.00023 0.00023 2.07329 D28 3.13931 0.00000 0.00000 0.00038 0.00038 3.13969 D29 -1.04419 0.00000 0.00000 0.00038 0.00038 -1.04380 D30 1.04369 0.00000 0.00000 0.00037 0.00037 1.04406 D31 0.99926 0.00000 0.00000 0.00038 0.00038 0.99964 D32 3.09894 0.00000 0.00000 0.00038 0.00038 3.09933 D33 -1.09636 0.00000 0.00000 0.00037 0.00037 -1.09599 D34 -1.00150 0.00000 0.00000 0.00041 0.00041 -1.00109 D35 1.09818 0.00000 0.00000 0.00041 0.00041 1.09860 D36 -3.09712 0.00000 0.00000 0.00040 0.00040 -3.09672 D37 3.13193 -0.00000 0.00000 0.00019 0.00019 3.13212 D38 -1.05452 -0.00000 0.00000 0.00018 0.00018 -1.05434 D39 1.03472 -0.00000 0.00000 0.00019 0.00019 1.03491 D40 1.00838 -0.00000 0.00000 0.00020 0.00020 1.00857 D41 3.10511 -0.00000 0.00000 0.00019 0.00019 3.10530 D42 -1.08883 -0.00000 0.00000 0.00020 0.00020 -1.08863 D43 -1.01104 -0.00000 0.00000 0.00018 0.00018 -1.01086 D44 1.08569 -0.00000 0.00000 0.00017 0.00017 1.08587 D45 -3.10825 -0.00000 0.00000 0.00018 0.00018 -3.10807 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-6.882150D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 -DE/DX = 0.0 ! ! R2 R(1,12) 1.5316 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.549 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0938 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0931 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(12,13) 1.5297 -DE/DX = 0.0 ! ! R15 R(12,17) 1.0961 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0951 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0927 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0937 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,12) 114.4078 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.1842 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.0167 -DE/DX = 0.0 ! ! A4 A(12,1,19) 109.2758 -DE/DX = 0.0 ! ! A5 A(12,1,20) 108.6591 -DE/DX = 0.0 ! ! A6 A(19,1,20) 105.9571 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7083 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.6819 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.4566 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.4378 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.4993 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.6649 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0039 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.5525 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.5641 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8375 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.9944 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.5418 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5022 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2107 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0779 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7608 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6485 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.452 -DE/DX = 0.0 ! ! A25 A(1,12,13) 113.0818 -DE/DX = 0.0 ! ! A26 A(1,12,17) 108.9482 -DE/DX = 0.0 ! ! A27 A(1,12,18) 109.8471 -DE/DX = 0.0 ! ! A28 A(13,12,17) 109.4698 -DE/DX = 0.0 ! ! A29 A(13,12,18) 109.1947 -DE/DX = 0.0 ! ! A30 A(17,12,18) 106.0576 -DE/DX = 0.0 ! ! A31 A(12,13,14) 111.5074 -DE/DX = 0.0 ! ! A32 A(12,13,15) 111.1666 -DE/DX = 0.0 ! ! A33 A(12,13,16) 111.1787 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6485 -DE/DX = 0.0 ! ! A35 A(14,13,16) 107.6634 -DE/DX = 0.0 ! ! A36 A(15,13,16) 107.484 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -67.7256 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) 55.1131 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 169.5277 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 55.0748 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) 177.9136 -DE/DX = 0.0 ! ! D6 D(19,1,2,11) -67.6719 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 170.4029 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) -66.7584 -DE/DX = 0.0 ! ! D9 D(20,1,2,11) 47.6561 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 179.353 -DE/DX = 0.0 ! ! D11 D(2,1,12,17) -58.6834 -DE/DX = 0.0 ! ! D12 D(2,1,12,18) 57.0916 -DE/DX = 0.0 ! ! D13 D(19,1,12,13) 56.6022 -DE/DX = 0.0 ! ! D14 D(19,1,12,17) 178.5658 -DE/DX = 0.0 ! ! D15 D(19,1,12,18) -65.6592 -DE/DX = 0.0 ! ! D16 D(20,1,12,13) -58.58 -DE/DX = 0.0 ! ! D17 D(20,1,12,17) 63.3836 -DE/DX = 0.0 ! ! D18 D(20,1,12,18) 179.1587 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 119.0316 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -118.7442 -DE/DX = 0.0 ! ! D21 D(1,2,3,9) -3.4054 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) -3.3993 -DE/DX = 0.0 ! ! D23 D(10,2,3,8) 118.8249 -DE/DX = 0.0 ! ! D24 D(10,2,3,9) -125.8363 -DE/DX = 0.0 ! ! D25 D(11,2,3,4) -118.7853 -DE/DX = 0.0 ! ! D26 D(11,2,3,8) 3.4389 -DE/DX = 0.0 ! ! D27 D(11,2,3,9) 118.7777 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 179.8693 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -59.8275 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 59.7992 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 57.2533 -DE/DX = 0.0 ! ! D32 D(8,3,4,6) 177.5565 -DE/DX = 0.0 ! ! D33 D(8,3,4,7) -62.8169 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -57.3819 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) 62.9212 -DE/DX = 0.0 ! ! D36 D(9,3,4,7) -177.4521 -DE/DX = 0.0 ! ! D37 D(1,12,13,14) 179.4465 -DE/DX = 0.0 ! ! D38 D(1,12,13,15) -60.4195 -DE/DX = 0.0 ! ! D39 D(1,12,13,16) 59.2853 -DE/DX = 0.0 ! ! D40 D(17,12,13,14) 57.7758 -DE/DX = 0.0 ! ! D41 D(17,12,13,15) 177.9098 -DE/DX = 0.0 ! ! D42 D(17,12,13,16) -62.3854 -DE/DX = 0.0 ! ! D43 D(18,12,13,14) -57.9283 -DE/DX = 0.0 ! ! D44 D(18,12,13,15) 62.2057 -DE/DX = 0.0 ! ! D45 D(18,12,13,16) -178.0895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161467 -0.339452 0.013189 2 6 0 -0.076116 -0.207791 1.523846 3 6 0 1.057434 -0.781474 2.409962 4 6 0 1.725634 0.256160 3.315426 5 1 0 2.516031 -0.192043 3.923094 6 1 0 2.172961 1.063441 2.728997 7 1 0 0.999981 0.709011 3.996871 8 1 0 0.662524 -1.590372 3.031330 9 1 0 1.819960 -1.244486 1.775522 10 1 0 -0.226964 0.850840 1.764580 11 1 0 -1.019039 -0.704037 1.770616 12 6 0 1.310557 0.518963 -0.523960 13 6 0 1.530761 0.352712 -2.028558 14 1 0 2.348802 0.982911 -2.385746 15 1 0 1.776164 -0.683098 -2.279691 16 1 0 0.633038 0.623497 -2.591593 17 1 0 1.103685 1.571617 -0.299119 18 1 0 2.237343 0.272706 0.004950 19 1 0 0.350630 -1.392123 -0.231645 20 1 0 -0.757889 -0.066981 -0.518070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534883 0.000000 3 C 2.596664 1.548950 0.000000 4 C 3.702181 2.582888 1.530699 0.000000 5 H 4.566515 3.532119 2.182774 1.093103 0.000000 6 H 3.659212 2.850749 2.179425 1.093481 1.766297 7 H 4.203820 2.848572 2.177872 1.093624 1.765148 8 H 3.305305 2.174771 1.093787 2.149557 2.487178 9 H 2.583700 2.175588 1.094687 2.152240 2.490826 10 H 2.152915 1.096088 2.175005 2.563476 3.642912 11 H 2.148271 1.093736 2.174051 3.292665 4.170373 12 C 1.531605 2.577702 3.219178 3.870690 4.662080 13 C 2.553975 3.939009 4.605526 5.348407 6.057201 14 H 3.505420 4.752148 5.270626 5.780991 6.419497 15 H 2.825357 4.257201 4.745429 5.673631 6.266026 16 H 2.816831 4.258025 5.212447 6.018436 6.830220 17 H 2.153484 2.807388 3.588633 3.896431 4.788768 18 H 2.164270 2.808917 2.878812 3.349831 3.955440 19 H 1.097198 2.160209 2.801884 4.145984 4.836425 20 H 1.096217 2.157328 3.518419 4.579083 5.518889 6 7 8 9 10 6 H 0.000000 7 H 1.763237 0.000000 8 H 3.068477 2.516607 0.000000 9 H 2.521953 3.069675 1.742513 0.000000 10 H 2.595176 2.551202 2.890565 2.929234 0.000000 11 H 3.772444 3.321047 2.280930 2.889987 1.745010 12 C 3.409095 4.535470 4.184416 2.942255 2.776964 13 C 4.853029 6.059247 5.489252 4.135905 4.210181 14 H 5.118399 6.529329 6.229770 4.749434 4.886432 15 H 5.319286 6.475775 5.501845 4.094122 4.766720 16 H 5.556401 6.599228 6.043124 4.895900 4.446069 17 H 3.251320 4.382963 4.613533 3.570381 2.559101 18 H 2.837224 4.202006 3.887170 2.368756 3.082749 19 H 4.256300 4.766211 3.283838 2.491877 3.057681 20 H 4.517874 4.906828 4.115403 3.645874 2.516896 11 12 13 14 15 11 H 0.000000 12 C 3.491107 0.000000 13 C 4.695947 1.529687 0.000000 14 H 5.609233 2.181615 1.092669 0.000000 15 H 4.921239 2.178149 1.093706 1.764865 0.000000 16 H 4.849801 2.178317 1.093727 1.765049 1.763863 17 H 3.737427 1.096098 2.158491 2.500181 3.075490 18 H 3.830878 1.095135 2.154255 2.496446 2.519094 19 H 2.521608 2.158508 2.768764 3.778046 2.594101 20 H 2.390006 2.149845 2.774100 3.773859 3.147116 16 17 18 19 20 16 H 0.000000 17 H 2.525050 0.000000 18 H 3.072277 1.750659 0.000000 19 H 3.116381 3.058660 2.527315 0.000000 20 H 2.590546 2.489658 3.059469 1.751244 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721195 -0.913086 0.023007 2 6 0 -0.769258 -0.998593 -0.333511 3 6 0 -1.701114 -0.156170 0.572699 4 6 0 -2.487089 0.923713 -0.175056 5 1 0 -3.131763 1.490847 0.501427 6 1 0 -1.815476 1.632073 -0.667867 7 1 0 -3.123339 0.483088 -0.947745 8 1 0 -2.407204 -0.815676 1.085398 9 1 0 -1.112365 0.316266 1.365490 10 1 0 -0.898870 -0.689908 -1.377217 11 1 0 -1.074634 -2.048158 -0.295864 12 6 0 1.355060 0.457875 -0.230951 13 6 0 2.835712 0.513688 0.149177 14 1 0 3.263895 1.498786 -0.051238 15 1 0 2.978853 0.299943 1.212199 16 1 0 3.416487 -0.221626 -0.414962 17 1 0 1.240155 0.712277 -1.290907 18 1 0 0.811036 1.227972 0.326103 19 1 0 0.855830 -1.184642 1.077509 20 1 0 1.270366 -1.665793 -0.554518 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6848306 1.5450283 1.3792759 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16188 -10.16176 -10.16043 -10.15994 -10.15549 Alpha occ. eigenvalues -- -10.15533 -0.80617 -0.76529 -0.71049 -0.64065 Alpha occ. eigenvalues -- -0.59532 -0.56563 -0.46923 -0.45465 -0.44001 Alpha occ. eigenvalues -- -0.41186 -0.40756 -0.39971 -0.37014 -0.35305 Alpha occ. eigenvalues -- -0.34580 -0.33893 -0.32284 -0.31524 -0.31077 Alpha virt. eigenvalues -- 0.00549 0.01627 0.01893 0.02399 0.04036 Alpha virt. eigenvalues -- 0.04820 0.05269 0.05761 0.06387 0.07171 Alpha virt. eigenvalues -- 0.07564 0.08377 0.08995 0.09646 0.10692 Alpha virt. eigenvalues -- 0.11632 0.11748 0.12535 0.13397 0.14838 Alpha virt. eigenvalues -- 0.15674 0.16144 0.16939 0.17563 0.18820 Alpha virt. eigenvalues -- 0.19014 0.19537 0.19703 0.20908 0.21349 Alpha virt. eigenvalues -- 0.22241 0.23645 0.24115 0.24846 0.25757 Alpha virt. eigenvalues -- 0.26421 0.27268 0.27453 0.28612 0.29629 Alpha virt. eigenvalues -- 0.30508 0.31497 0.34777 0.39921 0.40414 Alpha virt. eigenvalues -- 0.40796 0.42134 0.43127 0.44047 0.45506 Alpha virt. eigenvalues -- 0.47026 0.48537 0.50542 0.51237 0.53434 Alpha virt. eigenvalues -- 0.53858 0.54846 0.55940 0.57068 0.58752 Alpha virt. eigenvalues -- 0.59346 0.60895 0.61839 0.63080 0.63425 Alpha virt. eigenvalues -- 0.64703 0.64951 0.66812 0.67367 0.69199 Alpha virt. eigenvalues -- 0.69411 0.71022 0.72418 0.73299 0.73654 Alpha virt. eigenvalues -- 0.74364 0.75877 0.78840 0.83352 0.84051 Alpha virt. eigenvalues -- 0.86139 0.88915 0.90659 0.90973 0.93977 Alpha virt. eigenvalues -- 0.94459 0.96902 0.98132 1.01562 1.03819 Alpha virt. eigenvalues -- 1.06301 1.10013 1.12958 1.13820 1.15819 Alpha virt. eigenvalues -- 1.21053 1.21854 1.22369 1.23448 1.26526 Alpha virt. eigenvalues -- 1.28242 1.29580 1.30861 1.32613 1.36085 Alpha virt. eigenvalues -- 1.37066 1.38635 1.39885 1.43139 1.47046 Alpha virt. eigenvalues -- 1.47552 1.48931 1.50837 1.69002 1.70641 Alpha virt. eigenvalues -- 1.71444 1.72755 1.74050 1.74125 1.78549 Alpha virt. eigenvalues -- 1.80655 1.84984 1.89476 1.91511 1.94558 Alpha virt. eigenvalues -- 1.99982 2.01959 2.04008 2.07875 2.08515 Alpha virt. eigenvalues -- 2.15931 2.17764 2.18491 2.19455 2.23750 Alpha virt. eigenvalues -- 2.24514 2.28151 2.30650 2.31925 2.33933 Alpha virt. eigenvalues -- 2.33981 2.35368 2.36349 2.38295 2.38945 Alpha virt. eigenvalues -- 2.40918 2.43109 2.45473 2.46516 2.47942 Alpha virt. eigenvalues -- 2.48890 2.53310 2.58618 2.65132 2.67686 Alpha virt. eigenvalues -- 2.68292 2.69294 2.70428 2.72745 2.75690 Alpha virt. eigenvalues -- 2.78082 2.81086 2.82856 2.85148 2.86608 Alpha virt. eigenvalues -- 2.89007 2.92392 2.94792 3.01597 3.17769 Alpha virt. eigenvalues -- 3.20800 3.23393 3.25052 3.25823 3.27247 Alpha virt. eigenvalues -- 3.28859 3.31926 3.34007 3.37413 3.38822 Alpha virt. eigenvalues -- 3.40228 3.41041 3.43547 3.45395 3.45590 Alpha virt. eigenvalues -- 3.47845 3.52800 3.56937 3.57370 3.58614 Alpha virt. eigenvalues -- 3.60596 3.61850 3.62344 3.64476 3.66741 Alpha virt. eigenvalues -- 3.67540 3.71458 3.72668 3.75376 3.87453 Alpha virt. eigenvalues -- 3.90771 3.98482 4.20345 4.22229 4.23219 Alpha virt. eigenvalues -- 4.23722 4.24603 4.25054 4.27010 4.30550 Alpha virt. eigenvalues -- 4.38669 4.43567 4.52104 4.54995 4.59854 Alpha virt. eigenvalues -- 23.86230 23.92308 23.97704 23.99219 24.03880 Alpha virt. eigenvalues -- 24.06848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178663 0.089926 -0.015464 0.031693 -0.004866 0.010774 2 C 0.089926 5.255492 0.197497 -0.037112 0.022827 -0.017631 3 C -0.015464 0.197497 5.023754 0.229052 -0.042547 -0.049606 4 C 0.031693 -0.037112 0.229052 5.069664 0.404667 0.428201 5 H -0.004866 0.022827 -0.042547 0.404667 0.580390 -0.029616 6 H 0.010774 -0.017631 -0.049606 0.428201 -0.029616 0.577455 7 H -0.002534 -0.015994 -0.043282 0.432727 -0.030568 -0.035013 8 H 0.016564 -0.039533 0.407547 -0.039346 -0.004873 0.008372 9 H -0.023865 -0.059205 0.455343 -0.043807 -0.005741 -0.007772 10 H -0.051422 0.464086 -0.086946 -0.002322 0.000348 0.001598 11 H -0.060599 0.425636 -0.027106 0.006491 -0.000487 -0.000175 12 C 0.185797 0.029987 0.026309 -0.020091 0.000366 -0.002129 13 C 0.015546 -0.041075 -0.000523 0.001099 -0.000272 0.002549 14 H 0.021535 0.000651 -0.000747 0.000169 0.000000 -0.000006 15 H -0.015862 -0.003191 0.003056 -0.000222 0.000000 -0.000004 16 H -0.013855 -0.002379 -0.000670 0.000175 0.000000 0.000002 17 H -0.051037 -0.021231 0.006907 -0.001735 0.000012 -0.000398 18 H -0.057448 -0.010006 0.007206 0.000015 0.000060 0.000091 19 H 0.475841 -0.069122 -0.019100 0.003459 0.000025 -0.000022 20 H 0.423769 -0.034320 0.013815 -0.000459 0.000021 -0.000101 7 8 9 10 11 12 1 C -0.002534 0.016564 -0.023865 -0.051422 -0.060599 0.185797 2 C -0.015994 -0.039533 -0.059205 0.464086 0.425636 0.029987 3 C -0.043282 0.407547 0.455343 -0.086946 -0.027106 0.026309 4 C 0.432727 -0.039346 -0.043807 -0.002322 0.006491 -0.020091 5 H -0.030568 -0.004873 -0.005741 0.000348 -0.000487 0.000366 6 H -0.035013 0.008372 -0.007772 0.001598 -0.000175 -0.002129 7 H 0.575919 -0.006950 0.008162 0.001992 0.000609 0.000522 8 H -0.006950 0.619909 -0.041764 0.005284 -0.016541 0.000954 9 H 0.008162 -0.041764 0.612193 0.005131 0.005293 0.007792 10 H 0.001992 0.005284 0.005131 0.605199 -0.040389 -0.002887 11 H 0.000609 -0.016541 0.005293 -0.040389 0.615124 0.013274 12 C 0.000522 0.000954 0.007792 -0.002887 0.013274 5.064613 13 C -0.000254 0.000729 -0.003932 0.002426 -0.003816 0.161606 14 H 0.000000 -0.000002 0.000069 -0.000013 0.000017 -0.036846 15 H -0.000000 -0.000009 -0.000049 0.000009 0.000015 -0.048893 16 H -0.000000 0.000003 -0.000008 0.000017 -0.000022 -0.052503 17 H 0.000037 -0.000110 0.000100 0.003748 0.000079 0.421306 18 H -0.000013 0.000063 0.000840 -0.000559 -0.000247 0.430246 19 H 0.000006 0.000405 0.002375 0.008871 -0.004444 -0.065946 20 H 0.000017 -0.000401 0.000376 -0.005310 -0.008170 -0.051428 13 14 15 16 17 18 1 C 0.015546 0.021535 -0.015862 -0.013855 -0.051037 -0.057448 2 C -0.041075 0.000651 -0.003191 -0.002379 -0.021231 -0.010006 3 C -0.000523 -0.000747 0.003056 -0.000670 0.006907 0.007206 4 C 0.001099 0.000169 -0.000222 0.000175 -0.001735 0.000015 5 H -0.000272 0.000000 0.000000 0.000000 0.000012 0.000060 6 H 0.002549 -0.000006 -0.000004 0.000002 -0.000398 0.000091 7 H -0.000254 0.000000 -0.000000 -0.000000 0.000037 -0.000013 8 H 0.000729 -0.000002 -0.000009 0.000003 -0.000110 0.000063 9 H -0.003932 0.000069 -0.000049 -0.000008 0.000100 0.000840 10 H 0.002426 -0.000013 0.000009 0.000017 0.003748 -0.000559 11 H -0.003816 0.000017 0.000015 -0.000022 0.000079 -0.000247 12 C 0.161606 -0.036846 -0.048893 -0.052503 0.421306 0.430246 13 C 5.184854 0.393603 0.434268 0.437981 -0.018065 -0.033821 14 H 0.393603 0.579662 -0.029881 -0.030068 -0.005369 -0.005343 15 H 0.434268 -0.029881 0.579644 -0.035913 0.008222 -0.007767 16 H 0.437981 -0.030068 -0.035913 0.579927 -0.007725 0.008463 17 H -0.018065 -0.005369 0.008222 -0.007725 0.613691 -0.045985 18 H -0.033821 -0.005343 -0.007767 0.008463 -0.045985 0.619440 19 H 0.003505 -0.000255 0.003963 -0.000311 0.008878 -0.007675 20 H -0.008162 -0.000234 -0.000173 0.004150 -0.008270 0.009319 19 20 1 C 0.475841 0.423769 2 C -0.069122 -0.034320 3 C -0.019100 0.013815 4 C 0.003459 -0.000459 5 H 0.000025 0.000021 6 H -0.000022 -0.000101 7 H 0.000006 0.000017 8 H 0.000405 -0.000401 9 H 0.002375 0.000376 10 H 0.008871 -0.005310 11 H -0.004444 -0.008170 12 C -0.065946 -0.051428 13 C 0.003505 -0.008162 14 H -0.000255 -0.000234 15 H 0.003963 -0.000173 16 H -0.000311 0.004150 17 H 0.008878 -0.008270 18 H -0.007675 0.009319 19 H 0.603994 -0.042899 20 H -0.042899 0.613050 Mulliken charges: 1 1 C -0.153157 2 C -0.135304 3 C -0.084496 4 C -0.462317 5 H 0.110253 6 H 0.113433 7 H 0.114615 8 H 0.089697 9 H 0.088468 10 H 0.091139 11 H 0.095459 12 C -0.062047 13 C -0.528247 14 H 0.113058 15 H 0.112786 16 H 0.112736 17 H 0.096945 18 H 0.093121 19 H 0.098450 20 H 0.095408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040701 2 C 0.051294 3 C 0.093670 4 C -0.124016 12 C 0.128019 13 C -0.189668 Electronic spatial extent (au): = 955.7017 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0362 Y= -0.0552 Z= 0.0165 Tot= 0.0681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2264 YY= -42.4085 ZZ= -42.1546 XY= 0.3819 XZ= -0.4256 YZ= 0.1902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6299 YY= 0.1880 ZZ= 0.4419 XY= 0.3819 XZ= -0.4256 YZ= 0.1902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2993 YYY= -0.5483 ZZZ= 0.1047 XYY= 0.3973 XXY= -1.6340 XXZ= -0.2427 XZZ= 0.5905 YZZ= 0.0126 YYZ= 0.2660 XYZ= -0.1937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7276 YYYY= -239.1030 ZZZZ= -120.0937 XXXY= 2.8134 XXXZ= -7.1092 YYYX= 5.1526 YYYZ= 0.5384 ZZZX= 1.1227 ZZZY= 0.0030 XXYY= -206.6475 XXZZ= -186.4090 YYZZ= -60.7871 XXYZ= 2.6626 YYXZ= -3.9597 ZZXY= -0.8094 N-N= 2.493980972165D+02 E-N=-1.047018523975D+03 KE= 2.359183563747D+02 B after Tr= 0.037864 0.310626 -0.008838 Rot= 0.995515 0.022452 -0.004338 0.091796 Ang= 10.86 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,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 C,1,B11,2,A10,3,D9,0 C,12,B12,1,A11,2,D10,0 H,13,B13,12,A12,1,D11,0 H,13,B14,12,A13,1,D12,0 H,13,B15,12,A14,1,D13,0 H,12,B16,1,A15,2,D14,0 H,12,B17,1,A16,2,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.53488319 B2=1.54895039 B3=1.53069937 B4=1.09310293 B5=1.09348113 B6=1.09362371 B7=1.09378719 B8=1.09468714 B9=1.09608794 B10=1.09373588 B11=1.53160512 B12=1.52968744 B13=1.0926694 B14=1.09370587 B15=1.09372708 B16=1.09609789 B17=1.0951346 B18=1.09719766 B19=1.096217 A1=114.70829328 A2=114.00392678 A3=111.50217822 A4=111.21071375 A5=111.07790258 A6=109.55245197 A7=109.56413781 A8=108.68188979 A9=108.45659886 A10=114.40782808 A11=113.08183802 A12=111.50744735 A13=111.1665578 A14=111.17872266 A15=108.94820726 A16=109.84708056 A17=109.1842381 A18=109.01671442 D1=119.03162826 D2=179.86934119 D3=-59.82748253 D4=59.79918983 D5=-118.7442228 D6=-3.405379 D7=122.8387223 D8=-122.74672717 D9=-67.72559437 D10=179.35300203 D11=179.44645372 D12=-60.41952485 D13=59.28530412 D14=-58.68342236 D15=57.09163588 D16=55.07483351 D17=170.40285159 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-311+G(2d,p)\C6H14\ESSELMAN\08-Apr-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC)\\C6H14 n-h exane eclipsed conformer 2\\0,1\C,0.1614666056,-0.3394520857,0.0131886 133\C,-0.0761159735,-0.2077914688,1.5238462165\C,1.057434018,-0.781473 5224,2.4099616873\C,1.7256341662,0.2561604656,3.3154255696\H,2.5160307 188,-0.1920432163,3.9230938791\H,2.172960809,1.0634409033,2.7289972649 \H,0.9999813827,0.7090108753,3.9968706254\H,0.6625238453,-1.5903723266 ,3.0313304166\H,1.8199603908,-1.2444857493,1.775522453\H,-0.226964261, 0.8508401612,1.7645797602\H,-1.019038646,-0.7040368658,1.7706163936\C, 1.3105572731,0.5189626026,-0.5239604402\C,1.5307605561,0.3527115229,-2 .0285583135\H,2.3488018923,0.9829112623,-2.3857460565\H,1.7761643288,- 0.6830981471,-2.2796914367\H,0.6330375417,0.6234966215,-2.5915927281\H ,1.1036849759,1.5716166933,-0.2991187183\H,2.2373426366,0.2727060749,0 .0049501487\H,0.350629792,-1.3921232052,-0.2316450215\H,-0.757889116,- 0.0669805955,-0.5180703136\\Version=ES64L-G16RevC.01\State=1-A\HF=-237 .1532604\RMSD=8.867e-09\RMSF=4.344e-06\Dipole=-0.0172399,-0.0162667,0. 0124495\Quadrupole=0.2804233,0.2676276,-0.5480509,-0.1471571,-0.137881 7,-0.3289733\PG=C01 [X(C6H14)]\\@ The archive entry for this job was punched. OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 1 hours 44 minutes 53.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 44.6 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 8 20:14:16 2025.