Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/49541/Gau-678456.inp" -scrdir="/scratch/webmo-1704971/49541/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 678457. 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 6-Jun-2023 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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; 1/18=20,19=15,26=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; ----------------- C7H16 conformer 2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 2 A10 1 D9 0 H 7 B12 2 A11 1 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 C 1 B18 2 A17 3 D16 0 H 19 B19 1 A18 2 D17 0 H 19 B20 1 A19 2 D18 0 H 19 B21 1 A20 2 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.54 B15 1.09 B16 1.09 B17 1.09 B18 1.54 B19 1.09 B20 1.09 B21 1.09 B22 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 A19 109.47122 A20 109.47122 A21 109.47122 D1 -180. D2 -60. D3 60. D4 -120. D5 180. D6 180. D7 -60. D8 60. D9 -60. D10 60. D11 120. D12 -180. D13 -180. D14 -60. D15 60. D16 -60. D17 180. D18 -60. D19 60. D20 60. 21 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(1,15) 1.54 estimate D2E/DX2 ! ! R3 R(1,19) 1.54 estimate D2E/DX2 ! ! R4 R(1,23) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.54 estimate D2E/DX2 ! ! R12 R(7,12) 1.09 estimate D2E/DX2 ! ! R13 R(7,13) 1.09 estimate D2E/DX2 ! ! R14 R(8,9) 1.09 estimate D2E/DX2 ! ! R15 R(8,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,11) 1.09 estimate D2E/DX2 ! ! R17 R(15,16) 1.09 estimate D2E/DX2 ! ! R18 R(15,17) 1.09 estimate D2E/DX2 ! ! R19 R(15,18) 1.09 estimate D2E/DX2 ! ! R20 R(19,20) 1.09 estimate D2E/DX2 ! ! R21 R(19,21) 1.09 estimate D2E/DX2 ! ! R22 R(19,22) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,23) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,23) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A20 A(2,7,12) 109.4712 estimate D2E/DX2 ! ! A21 A(2,7,13) 109.4712 estimate D2E/DX2 ! ! A22 A(8,7,12) 109.4712 estimate D2E/DX2 ! ! A23 A(8,7,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,7,13) 109.4712 estimate D2E/DX2 ! ! A25 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A26 A(7,8,10) 109.4712 estimate D2E/DX2 ! ! A27 A(7,8,11) 109.4712 estimate D2E/DX2 ! ! A28 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A29 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A30 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A31 A(1,15,16) 109.4712 estimate D2E/DX2 ! ! A32 A(1,15,17) 109.4712 estimate D2E/DX2 ! ! A33 A(1,15,18) 109.4712 estimate D2E/DX2 ! ! A34 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A36 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A37 A(1,19,20) 109.4712 estimate D2E/DX2 ! ! A38 A(1,19,21) 109.4712 estimate D2E/DX2 ! ! A39 A(1,19,22) 109.4712 estimate D2E/DX2 ! ! A40 A(20,19,21) 109.4712 estimate D2E/DX2 ! ! A41 A(20,19,22) 109.4712 estimate D2E/DX2 ! ! A42 A(21,19,22) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,7) 60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) -60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(19,1,2,7) -180.0 estimate D2E/DX2 ! ! D6 D(19,1,2,14) 60.0 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(23,1,2,7) -60.0 estimate D2E/DX2 ! ! D9 D(23,1,2,14) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,15,17) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,15,18) 60.0 estimate D2E/DX2 ! ! D13 D(19,1,15,16) 60.0 estimate D2E/DX2 ! ! D14 D(19,1,15,17) 180.0 estimate D2E/DX2 ! ! D15 D(19,1,15,18) -60.0 estimate D2E/DX2 ! ! D16 D(23,1,15,16) -60.0 estimate D2E/DX2 ! ! D17 D(23,1,15,17) 60.0 estimate D2E/DX2 ! ! D18 D(23,1,15,18) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,19,20) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,19,21) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,19,22) 60.0 estimate D2E/DX2 ! ! D22 D(15,1,19,20) -60.0 estimate D2E/DX2 ! ! D23 D(15,1,19,21) 60.0 estimate D2E/DX2 ! ! D24 D(15,1,19,22) 180.0 estimate D2E/DX2 ! ! D25 D(23,1,19,20) 60.0 estimate D2E/DX2 ! ! D26 D(23,1,19,21) 180.0 estimate D2E/DX2 ! ! D27 D(23,1,19,22) -60.0 estimate D2E/DX2 ! ! D28 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D29 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D30 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D31 D(7,2,3,4) -60.0 estimate D2E/DX2 ! ! D32 D(7,2,3,5) 60.0 estimate D2E/DX2 ! ! D33 D(7,2,3,6) 180.0 estimate D2E/DX2 ! ! D34 D(14,2,3,4) 60.0 estimate D2E/DX2 ! ! D35 D(14,2,3,5) 180.0 estimate D2E/DX2 ! ! D36 D(14,2,3,6) -60.0 estimate D2E/DX2 ! ! D37 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D38 D(1,2,7,12) -60.0 estimate D2E/DX2 ! ! D39 D(1,2,7,13) 60.0 estimate D2E/DX2 ! ! D40 D(3,2,7,8) 60.0 estimate D2E/DX2 ! ! D41 D(3,2,7,12) 180.0 estimate D2E/DX2 ! ! D42 D(3,2,7,13) -60.0 estimate D2E/DX2 ! ! D43 D(14,2,7,8) -60.0 estimate D2E/DX2 ! ! D44 D(14,2,7,12) 60.0 estimate D2E/DX2 ! ! D45 D(14,2,7,13) 180.0 estimate D2E/DX2 ! ! D46 D(2,7,8,9) 180.0 estimate D2E/DX2 ! ! D47 D(2,7,8,10) -60.0 estimate D2E/DX2 ! ! D48 D(2,7,8,11) 60.0 estimate D2E/DX2 ! ! D49 D(12,7,8,9) 60.0 estimate D2E/DX2 ! ! D50 D(12,7,8,10) 180.0 estimate D2E/DX2 ! ! D51 D(12,7,8,11) -60.0 estimate D2E/DX2 ! ! D52 D(13,7,8,9) -60.0 estimate D2E/DX2 ! ! D53 D(13,7,8,10) 60.0 estimate D2E/DX2 ! ! D54 D(13,7,8,11) 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= 128 maximum allowed number of steps= 138. 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 1 0 1.451926 -0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 -1.257405 2.053333 8 6 0 -0.725963 -1.257405 3.593333 9 1 0 -1.239794 -2.147386 3.956667 10 1 0 0.301699 -1.257405 3.956667 11 1 0 -1.239794 -0.367423 3.956667 12 1 0 -1.753625 -1.257405 1.690000 13 1 0 -0.212132 -2.147386 1.690000 14 1 0 -0.513831 0.889981 1.903333 15 6 0 -1.451926 0.000000 -0.513333 16 1 0 -1.451926 0.000000 -1.603333 17 1 0 -1.965757 -0.889981 -0.150000 18 1 0 -1.965757 0.889981 -0.150000 19 6 0 0.725963 1.257405 -0.513333 20 1 0 0.725963 1.257405 -1.603333 21 1 0 0.212132 2.147386 -0.150000 22 1 0 1.753625 1.257405 -0.150000 23 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 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 2.740870 8 C 3.875582 2.514809 2.948875 2.554754 3.317082 9 H 4.669429 3.462461 3.934374 3.538097 4.122426 10 H 4.162607 2.740870 2.554754 1.888280 2.835819 11 H 4.162607 2.740870 3.317082 2.835819 3.960606 12 H 2.740870 2.163046 3.462461 3.737486 3.737486 13 H 2.740870 2.163046 2.740870 3.080995 2.514809 14 H 2.163046 1.090000 2.163046 2.488748 3.059760 15 C 1.540000 2.514809 3.875582 4.669429 4.162607 16 H 2.163046 3.462461 4.669429 5.564459 4.828941 17 H 2.163046 2.740870 4.162607 4.828941 4.340783 18 H 2.163046 2.740870 4.162607 4.828941 4.691553 19 C 1.540000 2.514809 2.948875 3.934374 3.317082 20 H 2.163046 3.462461 3.934374 4.963762 4.122426 21 H 2.163046 2.740870 3.317082 4.122426 3.960606 22 H 2.163046 2.740870 2.554754 3.538097 2.835819 23 H 1.090000 2.163046 2.740870 3.737486 2.514809 6 7 8 9 10 6 H 0.000000 7 C 3.462461 0.000000 8 C 3.934374 1.540000 0.000000 9 H 4.963762 2.163046 1.090000 0.000000 10 H 3.538097 2.163046 1.090000 1.779963 0.000000 11 H 4.122426 2.163046 1.090000 1.779963 1.779963 12 H 4.294772 1.090000 2.163046 2.488748 3.059760 13 H 3.737486 1.090000 2.163046 2.488748 2.488748 14 H 2.488748 2.163046 2.740870 3.737486 3.080996 15 C 4.162607 2.948875 4.355778 4.963584 4.963584 16 H 4.828941 3.934374 5.395687 5.964048 5.964048 17 H 4.691553 2.554754 3.960383 4.355778 4.705429 18 H 4.340783 3.317082 4.490089 5.159199 5.159199 19 C 2.554754 3.875582 5.029619 5.952957 5.146374 20 H 3.538097 4.669429 5.952957 6.809581 6.117015 21 H 2.835819 4.162607 5.146374 6.117015 5.335291 22 H 1.888280 4.162607 5.146374 6.117015 5.029619 23 H 3.080996 2.740870 4.162607 4.828941 4.340783 11 12 13 14 15 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 2.514809 2.488748 3.059760 0.000000 15 C 4.490089 2.554754 3.317082 2.740870 0.000000 16 H 5.576164 3.538097 4.122426 3.737486 1.090000 17 H 4.202951 1.888280 2.835819 3.080996 1.090000 18 H 4.355778 2.835819 3.960606 2.514809 1.090000 19 C 5.146374 4.162607 4.162607 2.740870 2.514809 20 H 6.117015 4.828941 4.828941 3.737486 2.740870 21 H 5.029619 4.340783 4.691553 2.514809 2.740870 22 H 5.335291 4.691553 4.340783 3.080996 3.462461 23 H 4.691553 3.080996 2.514809 3.059760 2.163046 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 19 C 2.740870 3.462461 2.740870 0.000000 20 H 2.514809 3.737486 3.080996 1.090000 0.000000 21 H 3.080996 3.737486 2.514809 1.090000 1.779963 22 H 3.737486 4.294772 3.737486 1.090000 1.779963 23 H 2.488748 2.488748 3.059760 2.163046 2.488748 21 22 23 21 H 0.000000 22 H 1.779963 0.000000 23 H 3.059760 2.488748 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143993 -0.148245 -0.340517 2 6 0 0.231051 0.238008 0.235386 3 6 0 0.569249 1.684760 -0.169746 4 1 0 1.542494 1.958147 0.237874 5 1 0 0.596232 1.760810 -1.256755 6 1 0 -0.191606 2.359322 0.222894 7 6 0 1.306019 -0.715043 -0.319354 8 6 0 2.681063 -0.328790 0.256549 9 1 0 3.441917 -1.003352 -0.136091 10 1 0 2.920437 0.695210 -0.030200 11 1 0 2.654079 -0.404840 1.343558 12 1 0 1.066645 -1.739043 -0.032605 13 1 0 1.333003 -0.638993 -1.406363 14 1 0 0.204067 0.161958 1.322394 15 6 0 -1.482191 -1.594997 0.064614 16 1 0 -2.455436 -1.868384 -0.343005 17 1 0 -0.721336 -2.269559 -0.328026 18 1 0 -1.509174 -1.671047 1.151623 19 6 0 -2.218961 0.804806 0.214222 20 1 0 -3.192206 0.531419 -0.193397 21 1 0 -2.245945 0.728755 1.301231 22 1 0 -1.979587 1.828805 -0.072527 23 1 0 -1.117009 -0.072195 -1.427526 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8320082 1.7251561 1.2975788 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2884620672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.384383138 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0094 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17682 -10.17522 -10.17012 -10.16549 -10.16388 Alpha occ. eigenvalues -- -10.16382 -10.16364 -0.82100 -0.75765 -0.70871 Alpha occ. eigenvalues -- -0.67606 -0.63503 -0.58006 -0.54834 -0.46647 Alpha occ. eigenvalues -- -0.44565 -0.44194 -0.42141 -0.40800 -0.39391 Alpha occ. eigenvalues -- -0.38096 -0.36331 -0.35674 -0.35030 -0.34396 Alpha occ. eigenvalues -- -0.33072 -0.32144 -0.29382 -0.28870 Alpha virt. eigenvalues -- 0.08799 0.11136 0.11577 0.13195 0.14175 Alpha virt. eigenvalues -- 0.15564 0.16540 0.17004 0.17712 0.18171 Alpha virt. eigenvalues -- 0.18486 0.19467 0.19934 0.21230 0.23105 Alpha virt. eigenvalues -- 0.24155 0.25087 0.26080 0.26690 0.27906 Alpha virt. eigenvalues -- 0.28516 0.29864 0.50004 0.50705 0.51948 Alpha virt. eigenvalues -- 0.53705 0.54300 0.55273 0.58683 0.61789 Alpha virt. eigenvalues -- 0.63389 0.64631 0.66624 0.68081 0.70416 Alpha virt. eigenvalues -- 0.73960 0.74328 0.80923 0.82166 0.83088 Alpha virt. eigenvalues -- 0.85824 0.87695 0.88787 0.89576 0.90718 Alpha virt. eigenvalues -- 0.91830 0.92221 0.92776 0.93656 0.94526 Alpha virt. eigenvalues -- 0.95414 0.95968 0.97921 0.98474 0.99806 Alpha virt. eigenvalues -- 1.00467 1.03272 1.07083 1.08378 1.13301 Alpha virt. eigenvalues -- 1.33440 1.36915 1.39378 1.39966 1.48292 Alpha virt. eigenvalues -- 1.54472 1.61437 1.63899 1.68864 1.74900 Alpha virt. eigenvalues -- 1.77040 1.81267 1.81983 1.88821 1.89927 Alpha virt. eigenvalues -- 1.93043 1.96431 1.99805 2.01201 2.01972 Alpha virt. eigenvalues -- 2.04062 2.04880 2.12601 2.15752 2.18513 Alpha virt. eigenvalues -- 2.23174 2.26144 2.27430 2.30017 2.31726 Alpha virt. eigenvalues -- 2.33688 2.35743 2.39346 2.47738 2.49355 Alpha virt. eigenvalues -- 2.53318 2.55998 2.65080 2.77433 2.80321 Alpha virt. eigenvalues -- 2.84471 4.15380 4.23541 4.28852 4.30534 Alpha virt. eigenvalues -- 4.41668 4.49360 4.65615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888487 0.397044 -0.048975 0.005147 -0.005753 -0.007399 2 C 0.397044 4.905033 0.376773 -0.031673 -0.036342 -0.031927 3 C -0.048975 0.376773 5.145872 0.367812 0.373944 0.370112 4 H 0.005147 -0.031673 0.367812 0.576383 -0.031508 -0.025629 5 H -0.005753 -0.036342 0.373944 -0.031508 0.579787 -0.031352 6 H -0.007399 -0.031927 0.370112 -0.025629 -0.031352 0.573704 7 C -0.045717 0.391197 -0.052376 -0.006833 -0.005519 0.005423 8 C 0.004832 -0.046891 -0.009862 -0.000379 -0.000768 0.000399 9 H -0.000155 0.004725 0.000458 -0.000112 -0.000053 -0.000003 10 H 0.000011 -0.008551 0.000929 0.004567 0.000798 -0.000156 11 H 0.000145 -0.004427 -0.001124 0.000936 0.000136 -0.000055 12 H -0.007496 -0.036479 0.005861 -0.000074 0.000023 -0.000196 13 H -0.004749 -0.037327 -0.008325 0.000094 0.006130 -0.000023 14 H -0.041598 0.370130 -0.047327 -0.002899 0.005936 -0.003007 15 C 0.378547 -0.048868 0.005464 -0.000186 0.000067 0.000031 16 H -0.031000 0.005258 -0.000175 0.000003 0.000001 -0.000002 17 H -0.032990 -0.007329 0.000023 -0.000004 -0.000006 -0.000000 18 H -0.034859 -0.006461 0.000065 0.000002 0.000012 -0.000007 19 C 0.376239 -0.049131 -0.010045 0.000390 -0.000917 0.000057 20 H -0.030444 0.005217 0.000403 -0.000002 -0.000052 -0.000123 21 H -0.034967 -0.006355 -0.000877 -0.000052 0.000127 0.000884 22 H -0.032567 -0.007441 0.000095 -0.000121 0.000848 0.004305 23 H 0.374811 -0.042395 -0.006924 -0.000031 0.006054 -0.000025 7 8 9 10 11 12 1 C -0.045717 0.004832 -0.000155 0.000011 0.000145 -0.007496 2 C 0.391197 -0.046891 0.004725 -0.008551 -0.004427 -0.036479 3 C -0.052376 -0.009862 0.000458 0.000929 -0.001124 0.005861 4 H -0.006833 -0.000379 -0.000112 0.004567 0.000936 -0.000074 5 H -0.005519 -0.000768 -0.000053 0.000798 0.000136 0.000023 6 H 0.005423 0.000399 -0.000003 -0.000156 -0.000055 -0.000196 7 C 5.019036 0.365258 -0.030237 -0.035821 -0.036780 0.374707 8 C 0.365258 5.089652 0.369080 0.380332 0.378834 -0.034969 9 H -0.030237 0.369080 0.581471 -0.028274 -0.029673 -0.002472 10 H -0.035821 0.380332 -0.028274 0.569497 -0.032468 0.005005 11 H -0.036780 0.378834 -0.029673 -0.032468 0.577032 -0.004535 12 H 0.374707 -0.034969 -0.002472 0.005005 -0.004535 0.600058 13 H 0.373125 -0.039831 -0.002711 -0.004270 0.005449 -0.037277 14 H -0.045593 -0.005220 -0.000031 -0.000138 0.005930 -0.003766 15 C -0.009723 0.000473 0.000004 -0.000011 -0.000038 -0.000152 16 H 0.000409 -0.000004 -0.000000 0.000000 -0.000000 -0.000097 17 H 0.000689 -0.000195 0.000014 -0.000002 0.000029 0.004535 18 H -0.000922 -0.000061 0.000000 0.000001 0.000005 0.000855 19 C 0.005086 -0.000173 0.000002 -0.000006 0.000000 0.000022 20 H -0.000161 0.000002 -0.000000 0.000000 0.000000 -0.000002 21 H 0.000075 -0.000002 0.000000 0.000000 -0.000002 -0.000005 22 H 0.000026 -0.000003 0.000000 0.000001 0.000000 0.000000 23 H -0.007250 0.000003 0.000001 -0.000000 0.000010 -0.000089 13 14 15 16 17 18 1 C -0.004749 -0.041598 0.378547 -0.031000 -0.032990 -0.034859 2 C -0.037327 0.370130 -0.048868 0.005258 -0.007329 -0.006461 3 C -0.008325 -0.047327 0.005464 -0.000175 0.000023 0.000065 4 H 0.000094 -0.002899 -0.000186 0.000003 -0.000004 0.000002 5 H 0.006130 0.005936 0.000067 0.000001 -0.000006 0.000012 6 H -0.000023 -0.003007 0.000031 -0.000002 -0.000000 -0.000007 7 C 0.373125 -0.045593 -0.009723 0.000409 0.000689 -0.000922 8 C -0.039831 -0.005220 0.000473 -0.000004 -0.000195 -0.000061 9 H -0.002711 -0.000031 0.000004 -0.000000 0.000014 0.000000 10 H -0.004270 -0.000138 -0.000011 0.000000 -0.000002 0.000001 11 H 0.005449 0.005930 -0.000038 -0.000000 0.000029 0.000005 12 H -0.037277 -0.003766 -0.000152 -0.000097 0.004535 0.000855 13 H 0.609803 0.006369 -0.000903 -0.000055 0.000997 0.000120 14 H 0.006369 0.643054 -0.006806 -0.000044 0.000053 0.006019 15 C -0.000903 -0.006806 5.124174 0.366600 0.371149 0.374178 16 H -0.000055 -0.000044 0.366600 0.583103 -0.027192 -0.030239 17 H 0.000997 0.000053 0.371149 -0.027192 0.572456 -0.031389 18 H 0.000120 0.006019 0.374178 -0.030239 -0.031389 0.580187 19 C 0.000063 -0.006687 -0.055011 -0.004017 0.005625 -0.006246 20 H 0.000002 -0.000042 -0.004021 0.004421 -0.000067 -0.000234 21 H 0.000010 0.006019 -0.006283 -0.000227 0.000004 0.005700 22 H -0.000009 -0.000040 0.005608 -0.000063 -0.000225 0.000004 23 H 0.005959 0.006757 -0.045404 -0.003218 -0.002798 0.005849 19 20 21 22 23 1 C 0.376239 -0.030444 -0.034967 -0.032567 0.374811 2 C -0.049131 0.005217 -0.006355 -0.007441 -0.042395 3 C -0.010045 0.000403 -0.000877 0.000095 -0.006924 4 H 0.000390 -0.000002 -0.000052 -0.000121 -0.000031 5 H -0.000917 -0.000052 0.000127 0.000848 0.006054 6 H 0.000057 -0.000123 0.000884 0.004305 -0.000025 7 C 0.005086 -0.000161 0.000075 0.000026 -0.007250 8 C -0.000173 0.000002 -0.000002 -0.000003 0.000003 9 H 0.000002 -0.000000 0.000000 0.000000 0.000001 10 H -0.000006 0.000000 0.000000 0.000001 -0.000000 11 H 0.000000 0.000000 -0.000002 0.000000 0.000010 12 H 0.000022 -0.000002 -0.000005 0.000000 -0.000089 13 H 0.000063 0.000002 0.000010 -0.000009 0.005959 14 H -0.006687 -0.000042 0.006019 -0.000040 0.006757 15 C -0.055011 -0.004021 -0.006283 0.005608 -0.045404 16 H -0.004017 0.004421 -0.000227 -0.000063 -0.003218 17 H 0.005625 -0.000067 0.000004 -0.000225 -0.002798 18 H -0.006246 -0.000234 0.005700 0.000004 0.005849 19 C 5.126193 0.366366 0.374173 0.371850 -0.045752 20 H 0.366366 0.583143 -0.030260 -0.027362 -0.003172 21 H 0.374173 -0.030260 0.580327 -0.031608 0.005856 22 H 0.371850 -0.027362 -0.031608 0.574272 -0.002837 23 H -0.045752 -0.003172 0.005856 -0.002837 0.638050 Mulliken charges: 1 1 C -0.066596 2 C -0.053780 3 C -0.461803 4 H 0.144169 5 H 0.138407 6 H 0.144990 7 C -0.258099 8 C -0.450506 9 H 0.137966 10 H 0.148555 11 H 0.140595 12 H 0.136542 13 H 0.127359 14 H 0.112931 15 C -0.448888 16 H 0.136538 17 H 0.146622 18 H 0.137420 19 C -0.448080 20 H 0.136386 21 H 0.137463 22 H 0.145267 23 H 0.116545 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049948 2 C 0.059151 3 C -0.034238 7 C 0.005801 8 C -0.023391 15 C -0.028308 19 C -0.028964 Electronic spatial extent (au): = 1027.0440 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0088 Y= -0.0351 Z= -0.0478 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4958 YY= -49.0061 ZZ= -47.3746 XY= -0.0953 XZ= 0.0607 YZ= -0.0186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8703 YY= -0.3806 ZZ= 1.2509 XY= -0.0953 XZ= 0.0607 YZ= -0.0186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2456 YYY= -0.2391 ZZZ= 0.4311 XYY= 1.5831 XXY= -0.8773 XXZ= -2.1724 XZZ= -0.1079 YZZ= -0.1638 YYZ= -0.1738 XYZ= 0.0552 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -905.8882 YYYY= -423.1832 ZZZZ= -115.3812 XXXY= 5.5466 XXXZ= 1.3832 YYYX= -6.8179 YYYZ= 1.8344 ZZZX= -0.7999 ZZZY= -1.6184 XXYY= -219.2108 XXZZ= -168.1296 YYZZ= -90.1307 XXYZ= 1.4928 YYXZ= 0.8426 ZZXY= 0.1803 N-N= 3.372884620672D+02 E-N=-1.312487944742D+03 KE= 2.737974257402D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012645842 0.023532275 0.003427631 2 6 0.013960308 -0.024201877 -0.010026839 3 6 -0.011115291 0.008001389 0.001934203 4 1 0.007482089 0.002244470 0.000358949 5 1 0.004563368 -0.002853076 -0.000063160 6 1 0.005343536 -0.000813248 0.005261280 7 6 0.002725593 0.015879585 0.019926862 8 6 -0.004360063 -0.009016286 -0.011849567 9 1 -0.001307595 -0.001510950 0.006147502 10 1 -0.002278217 -0.002584609 0.006395640 11 1 -0.001225407 0.002181055 0.004772331 12 1 -0.001716074 -0.004555682 0.001598737 13 1 0.000139830 -0.004684608 -0.004083098 14 1 -0.003593005 0.005177422 0.001290318 15 6 0.012948560 -0.005896671 -0.002244062 16 1 -0.004464423 0.000434208 -0.003988322 17 1 -0.005641522 0.000660958 -0.005516231 18 1 -0.004533969 0.002632654 -0.000110034 19 6 -0.001497034 -0.014197324 -0.002596191 20 1 0.001936224 0.004198113 -0.004040752 21 1 -0.000024978 0.005242173 -0.000099907 22 1 0.002303620 0.005192915 -0.005559897 23 1 0.003000293 -0.005062887 -0.000935393 ------------------------------------------------------------------- Cartesian Forces: Max 0.024201877 RMS 0.007401813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027679930 RMS 0.005680624 Search for a local minimum. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.03840 0.03921 0.03921 0.04607 Eigenvalues --- 0.04607 0.04607 0.04607 0.04896 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.07655 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16074 0.16074 0.16074 Eigenvalues --- 0.21948 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-2.14473522D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10962646 RMS(Int)= 0.00327668 Iteration 2 RMS(Cart)= 0.00438103 RMS(Int)= 0.00089539 Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00089536 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.02167 0.00000 0.07066 0.07066 2.98084 R2 2.91018 0.00554 0.00000 0.01808 0.01808 2.92826 R3 2.91018 0.00574 0.00000 0.01871 0.01871 2.92889 R4 2.05980 0.00586 0.00000 0.01586 0.01586 2.07566 R5 2.91018 0.00841 0.00000 0.02743 0.02743 2.93761 R6 2.91018 0.01492 0.00000 0.04867 0.04867 2.95885 R7 2.05980 0.00635 0.00000 0.01719 0.01719 2.07699 R8 2.05980 0.00036 0.00000 0.00098 0.00098 2.06078 R9 2.05980 0.00450 0.00000 0.01217 0.01217 2.07198 R10 2.05980 0.00010 0.00000 0.00027 0.00027 2.06008 R11 2.91018 0.00546 0.00000 0.01782 0.01782 2.92800 R12 2.05980 0.00109 0.00000 0.00294 0.00294 2.06274 R13 2.05980 0.00525 0.00000 0.01421 0.01421 2.07401 R14 2.05980 0.00390 0.00000 0.01055 0.01055 2.07035 R15 2.05980 -0.00002 0.00000 -0.00005 -0.00005 2.05975 R16 2.05980 0.00395 0.00000 0.01069 0.01069 2.07049 R17 2.05980 0.00399 0.00000 0.01080 0.01080 2.07060 R18 2.05980 0.00028 0.00000 0.00076 0.00076 2.06056 R19 2.05980 0.00425 0.00000 0.01149 0.01149 2.07129 R20 2.05980 0.00404 0.00000 0.01093 0.01093 2.07073 R21 2.05980 0.00426 0.00000 0.01152 0.01152 2.07132 R22 2.05980 0.00032 0.00000 0.00086 0.00086 2.06067 A1 1.91063 0.00802 0.00000 0.06671 0.06717 1.97780 A2 1.91063 0.00853 0.00000 0.06967 0.07015 1.98078 A3 1.91063 -0.00603 0.00000 -0.03511 -0.03372 1.87692 A4 1.91063 -0.01112 0.00000 -0.04680 -0.05121 1.85942 A5 1.91063 0.00040 0.00000 -0.02696 -0.02795 1.88268 A6 1.91063 0.00020 0.00000 -0.02751 -0.02848 1.88215 A7 1.91063 0.00216 0.00000 0.03464 0.03278 1.94341 A8 1.91063 0.00435 0.00000 0.04579 0.04427 1.95490 A9 1.91063 -0.00352 0.00000 -0.04405 -0.04319 1.86745 A10 1.91063 -0.00034 0.00000 0.02146 0.01912 1.92976 A11 1.91063 -0.00061 0.00000 -0.02359 -0.02302 1.88762 A12 1.91063 -0.00205 0.00000 -0.03425 -0.03350 1.87714 A13 1.91063 0.00860 0.00000 0.04667 0.04603 1.95667 A14 1.91063 0.00145 0.00000 0.00957 0.00923 1.91986 A15 1.91063 0.00807 0.00000 0.04365 0.04303 1.95366 A16 1.91063 -0.00474 0.00000 -0.02446 -0.02479 1.88584 A17 1.91063 -0.00888 0.00000 -0.05203 -0.05288 1.85775 A18 1.91063 -0.00451 0.00000 -0.02340 -0.02370 1.88693 A19 1.91063 0.02768 0.00000 0.12866 0.12775 2.03838 A20 1.91063 -0.00541 0.00000 -0.01275 -0.01118 1.89945 A21 1.91063 -0.00807 0.00000 -0.01763 -0.01992 1.89072 A22 1.91063 -0.01129 0.00000 -0.06030 -0.06095 1.84968 A23 1.91063 -0.00560 0.00000 -0.00488 -0.00722 1.90342 A24 1.91063 0.00269 0.00000 -0.03309 -0.03456 1.87607 A25 1.91063 0.00490 0.00000 0.02440 0.02406 1.93469 A26 1.91063 0.00825 0.00000 0.04748 0.04684 1.95747 A27 1.91063 0.00291 0.00000 0.01664 0.01624 1.92687 A28 1.91063 -0.00679 0.00000 -0.03862 -0.03917 1.87146 A29 1.91063 -0.00460 0.00000 -0.02931 -0.02940 1.88124 A30 1.91063 -0.00468 0.00000 -0.02060 -0.02125 1.88938 A31 1.91063 0.00381 0.00000 0.01783 0.01752 1.92816 A32 1.91063 0.00968 0.00000 0.05643 0.05575 1.96638 A33 1.91063 0.00198 0.00000 0.01102 0.01064 1.92127 A34 1.91063 -0.00678 0.00000 -0.03758 -0.03816 1.87247 A35 1.91063 -0.00397 0.00000 -0.02806 -0.02803 1.88260 A36 1.91063 -0.00472 0.00000 -0.01964 -0.02035 1.89029 A37 1.91063 0.00403 0.00000 0.01904 0.01872 1.92935 A38 1.91063 0.00193 0.00000 0.01074 0.01037 1.92100 A39 1.91063 0.00966 0.00000 0.05629 0.05560 1.96623 A40 1.91063 -0.00403 0.00000 -0.02831 -0.02828 1.88235 A41 1.91063 -0.00688 0.00000 -0.03815 -0.03875 1.87188 A42 1.91063 -0.00470 0.00000 -0.01961 -0.02031 1.89032 D1 3.14159 0.00342 0.00000 0.02238 0.02126 -3.12034 D2 1.04720 -0.00016 0.00000 -0.05316 -0.05535 0.99185 D3 -1.04720 0.00184 0.00000 -0.01228 -0.01389 -1.06109 D4 -1.04720 -0.00006 0.00000 0.04858 0.05074 -0.99646 D5 3.14159 -0.00364 0.00000 -0.02696 -0.02587 3.11572 D6 1.04720 -0.00164 0.00000 0.01392 0.01559 1.06279 D7 1.04720 0.00172 0.00000 0.03604 0.03657 1.08376 D8 -1.04720 -0.00186 0.00000 -0.03949 -0.04004 -1.08724 D9 3.14159 0.00014 0.00000 0.00139 0.00142 -3.14017 D10 3.14159 0.00255 0.00000 0.00724 0.00659 -3.13501 D11 -1.04720 0.00251 0.00000 0.00668 0.00616 -1.04104 D12 1.04720 0.00386 0.00000 0.02394 0.02364 1.07083 D13 1.04720 -0.00600 0.00000 -0.09028 -0.08949 0.95771 D14 3.14159 -0.00604 0.00000 -0.09084 -0.08992 3.05167 D15 -1.04720 -0.00469 0.00000 -0.07358 -0.07244 -1.11964 D16 -1.04720 0.00031 0.00000 -0.01142 -0.01204 -1.05924 D17 1.04720 0.00027 0.00000 -0.01198 -0.01247 1.03473 D18 3.14159 0.00163 0.00000 0.00528 0.00501 -3.13658 D19 3.14159 -0.00238 0.00000 -0.00580 -0.00515 3.13644 D20 -1.04720 -0.00367 0.00000 -0.02223 -0.02194 -1.06913 D21 1.04720 -0.00233 0.00000 -0.00521 -0.00470 1.04250 D22 -1.04720 0.00586 0.00000 0.08991 0.08912 -0.95808 D23 1.04720 0.00457 0.00000 0.07347 0.07233 1.11953 D24 3.14159 0.00591 0.00000 0.09050 0.08957 -3.05203 D25 1.04720 -0.00034 0.00000 0.01139 0.01202 1.05922 D26 3.14159 -0.00163 0.00000 -0.00505 -0.00476 3.13683 D27 -1.04720 -0.00029 0.00000 0.01198 0.01247 -1.03473 D28 -3.14159 -0.00360 0.00000 -0.04977 -0.04978 3.09181 D29 -1.04720 -0.00325 0.00000 -0.04528 -0.04542 -1.09262 D30 1.04720 -0.00294 0.00000 -0.04136 -0.04165 1.00555 D31 -1.04720 0.00285 0.00000 0.04066 0.04093 -1.00627 D32 1.04720 0.00321 0.00000 0.04515 0.04529 1.09249 D33 3.14159 0.00351 0.00000 0.04907 0.04906 -3.09254 D34 1.04720 -0.00024 0.00000 -0.00259 -0.00243 1.04476 D35 3.14159 0.00011 0.00000 0.00190 0.00193 -3.13966 D36 -1.04720 0.00042 0.00000 0.00582 0.00570 -1.04150 D37 3.14159 0.00491 0.00000 0.08452 0.08460 -3.05699 D38 -1.04720 0.00472 0.00000 0.08164 0.08232 -0.96488 D39 1.04720 -0.00024 0.00000 0.02251 0.02269 1.06989 D40 1.04720 -0.00020 0.00000 0.00091 0.00041 1.04761 D41 3.14159 -0.00039 0.00000 -0.00197 -0.00187 3.13972 D42 -1.04720 -0.00535 0.00000 -0.06110 -0.06149 -1.10869 D43 -1.04720 0.00201 0.00000 0.03763 0.03734 -1.00985 D44 1.04720 0.00182 0.00000 0.03475 0.03506 1.08226 D45 3.14159 -0.00313 0.00000 -0.02438 -0.02456 3.11703 D46 3.14159 -0.00092 0.00000 -0.03889 -0.04013 3.10146 D47 -1.04720 -0.00117 0.00000 -0.04217 -0.04331 -1.09051 D48 1.04720 -0.00007 0.00000 -0.02813 -0.02909 1.01811 D49 1.04720 -0.00433 0.00000 -0.06513 -0.06420 0.98299 D50 3.14159 -0.00458 0.00000 -0.06841 -0.06738 3.07421 D51 -1.04720 -0.00348 0.00000 -0.05436 -0.05317 -1.10036 D52 -1.04720 0.00272 0.00000 0.01531 0.01525 -1.03195 D53 1.04720 0.00246 0.00000 0.01203 0.01207 1.05927 D54 3.14159 0.00356 0.00000 0.02608 0.02629 -3.11530 Item Value Threshold Converged? Maximum Force 0.027680 0.000450 NO RMS Force 0.005681 0.000300 NO Maximum Displacement 0.398503 0.001800 NO RMS Displacement 0.108376 0.001200 NO Predicted change in Energy=-1.269756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002568 0.034776 -0.010111 2 6 0 0.057949 -0.010606 1.565467 3 6 0 1.525416 0.029024 2.076821 4 1 0 1.580208 0.048479 3.165786 5 1 0 2.069142 -0.855737 1.725044 6 1 0 2.055389 0.914470 1.725352 7 6 0 -0.693355 -1.255699 2.145872 8 6 0 -0.802937 -1.348658 3.688625 9 1 0 -1.379300 -2.231616 3.986106 10 1 0 0.173858 -1.424825 4.166239 11 1 0 -1.312890 -0.465516 4.089213 12 1 0 -1.718636 -1.254691 1.771321 13 1 0 -0.204318 -2.161878 1.766091 14 1 0 -0.457054 0.888201 1.932793 15 6 0 -1.447849 0.027695 -0.568921 16 1 0 -1.435408 0.053367 -1.664262 17 1 0 -2.008816 -0.858940 -0.271983 18 1 0 -1.991360 0.912477 -0.217991 19 6 0 0.700114 1.274373 -0.619889 20 1 0 0.633888 1.254750 -1.713495 21 1 0 0.213705 2.192296 -0.270240 22 1 0 1.758041 1.327290 -0.360879 23 1 0 0.508891 -0.861248 -0.386959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577393 0.000000 3 C 2.586514 1.554514 0.000000 4 H 3.548477 2.209476 1.090516 0.000000 5 H 2.845305 2.187375 1.096443 1.769859 0.000000 6 H 2.832116 2.207056 1.090145 1.746593 1.770261 7 C 2.605912 1.565754 2.564805 2.812506 2.822846 8 C 4.029284 2.653169 3.149150 2.811535 3.513895 9 H 4.796006 3.585814 4.146472 3.824976 4.347091 10 H 4.427580 2.962679 2.882022 2.269217 3.142514 11 H 4.332632 2.907823 3.514296 3.080085 4.144842 12 H 2.789465 2.178618 3.502160 3.811187 3.809012 13 H 2.832117 2.176466 2.808662 3.166915 2.622272 14 H 2.170200 1.099095 2.165437 2.525042 3.076710 15 C 1.549566 2.612375 3.979982 4.808076 4.290915 16 H 2.188514 3.558842 4.771035 5.694148 4.959409 17 H 2.211862 2.892647 4.335453 5.052004 4.540690 18 H 2.183773 2.869228 4.291196 4.995251 4.836284 19 C 1.549900 2.615211 3.082898 4.075379 3.451133 20 H 2.189732 3.561519 4.082122 5.114488 4.282249 21 H 2.183880 2.871734 3.450946 4.274290 4.088314 22 H 2.212097 2.896737 2.771640 3.755575 3.035369 23 H 1.098392 2.176904 2.810003 3.820644 2.625828 6 7 8 9 10 6 H 0.000000 7 C 3.527331 0.000000 8 C 4.140799 1.549431 0.000000 9 H 5.177446 2.193033 1.095584 0.000000 10 H 3.869158 2.205118 1.089975 1.759449 0.000000 11 H 4.340219 2.187416 1.095656 1.770353 1.771053 12 H 4.353232 1.091554 2.126826 2.444341 3.057141 13 H 3.817309 1.097520 2.171591 2.512750 2.539089 14 H 2.521129 2.167382 2.864632 3.847062 3.276647 15 C 4.280506 3.096201 4.520725 5.085022 5.211668 16 H 4.941320 4.096513 5.569479 6.095158 6.226518 17 H 4.863341 2.780984 4.168978 4.517947 4.978163 18 H 4.489183 3.460296 4.667626 5.285297 5.419651 19 C 2.732481 3.999057 5.263340 6.150700 5.519930 20 H 3.736592 4.791517 6.166449 6.978045 6.477887 21 H 3.001171 4.306858 5.407821 6.342329 5.724290 22 H 2.147369 4.354880 5.487968 6.434671 5.529789 23 H 3.163335 2.831293 4.309159 4.956498 4.600161 11 12 13 14 15 11 H 0.000000 12 H 2.481944 0.000000 13 H 3.082770 1.765269 0.000000 14 H 2.686104 2.491916 3.065068 0.000000 15 C 4.686116 2.682270 3.434076 2.825016 0.000000 16 H 5.778125 3.687068 4.264999 3.820069 1.095713 17 H 4.433861 2.101408 3.017881 3.212709 1.090403 18 H 4.572875 2.954379 4.072070 2.642074 1.096082 19 C 5.408793 4.238443 4.280037 2.829196 2.484059 20 H 6.357726 4.896489 4.948075 3.823601 2.673825 21 H 5.329098 4.447879 4.824957 2.646495 2.745081 22 H 5.696323 4.827027 4.533117 3.218754 3.465539 23 H 4.848877 3.126475 2.614561 3.061841 2.156887 16 17 18 19 20 16 H 0.000000 17 H 1.760552 0.000000 18 H 1.771681 1.772326 0.000000 19 C 2.672457 3.465597 2.745273 0.000000 20 H 2.393268 3.678250 3.040659 1.095785 0.000000 21 H 3.039390 3.774870 2.550094 1.096098 1.771590 22 H 3.676929 4.356227 3.774983 1.090457 1.760271 23 H 2.499665 2.520332 3.070164 2.156780 2.500554 21 22 23 21 H 0.000000 22 H 1.772407 0.000000 23 H 3.069999 2.520071 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171639 -0.151006 -0.316184 2 6 0 0.247891 0.285777 0.215158 3 6 0 0.556775 1.765729 -0.146571 4 1 0 1.514166 2.095888 0.257932 5 1 0 0.588260 1.886818 -1.235851 6 1 0 -0.196677 2.447336 0.248573 7 6 0 1.384744 -0.656544 -0.305593 8 6 0 2.811146 -0.398568 0.241732 9 1 0 3.519450 -1.135262 -0.153098 10 1 0 3.184661 0.587863 -0.033017 11 1 0 2.820919 -0.477100 1.334526 12 1 0 1.140780 -1.685605 -0.035400 13 1 0 1.405601 -0.599313 -1.401422 14 1 0 0.221495 0.199344 1.310530 15 6 0 -1.539248 -1.612121 0.045978 16 1 0 -2.528300 -1.867953 -0.350143 17 1 0 -0.831151 -2.336099 -0.358292 18 1 0 -1.571517 -1.733221 1.134871 19 6 0 -2.327950 0.737799 0.208376 20 1 0 -3.288396 0.395988 -0.193438 21 1 0 -2.381120 0.679188 1.301613 22 1 0 -2.213831 1.785033 -0.073359 23 1 0 -1.154656 -0.069299 -1.411401 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7316485 1.5871408 1.2030693 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5769071953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.58D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006503 -0.000040 -0.003763 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.391976205 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004644573 0.004626376 0.001023154 2 6 0.003108087 -0.005125366 -0.001066473 3 6 -0.008595864 -0.000885647 -0.004948820 4 1 -0.001455203 -0.001288561 0.002819210 5 1 0.001372903 -0.000465996 0.000149698 6 1 0.001124408 0.001727366 -0.001625010 7 6 0.002402476 0.005850860 0.003225585 8 6 0.002230940 0.003777363 -0.008810878 9 1 -0.000653658 -0.000038687 -0.001326872 10 1 0.002909484 0.000359615 0.002067573 11 1 0.000109976 0.000555718 0.001386158 12 1 -0.001357078 -0.001549641 -0.003649842 13 1 -0.000574373 -0.001440087 -0.001167761 14 1 -0.000650720 0.001687859 0.000826531 15 6 0.005426630 -0.001968911 0.004209771 16 1 0.000342807 0.000601702 -0.000051121 17 1 -0.001835881 -0.001627293 0.000557033 18 1 -0.001577047 0.000388112 0.000023750 19 6 -0.000774972 -0.005559769 0.005327907 20 1 -0.000813083 -0.000251679 0.000094768 21 1 0.000478377 0.001555798 -0.000042729 22 1 0.002417331 0.000769388 0.000673322 23 1 0.001009033 -0.001698523 0.000305045 ------------------------------------------------------------------- Cartesian Forces: Max 0.008810878 RMS 0.002759780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012199344 RMS 0.002510141 Search for a local minimum. Step number 2 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.59D-03 DEPred=-1.27D-02 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 5.0454D-01 1.2935D+00 Trust test= 5.98D-01 RLast= 4.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00244 0.03112 0.03344 0.03644 0.04379 Eigenvalues --- 0.04724 0.04729 0.04775 0.05230 0.05285 Eigenvalues --- 0.05287 0.05307 0.05326 0.05446 0.05496 Eigenvalues --- 0.05552 0.05556 0.08931 0.12659 0.15021 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16122 0.16239 0.16822 0.17034 0.18072 Eigenvalues --- 0.22969 0.28438 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.33576 0.34409 0.34813 0.34813 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 0.37473 RFO step: Lambda=-1.35681789D-03 EMin= 2.36755132D-03 Quartic linear search produced a step of -0.20749. Iteration 1 RMS(Cart)= 0.03314212 RMS(Int)= 0.00031995 Iteration 2 RMS(Cart)= 0.00034523 RMS(Int)= 0.00017138 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98084 -0.01220 -0.01466 -0.01678 -0.03144 2.94940 R2 2.92826 -0.00390 -0.00375 -0.00643 -0.01018 2.91807 R3 2.92889 -0.00458 -0.00388 -0.00816 -0.01204 2.91684 R4 2.07566 0.00175 -0.00329 0.00776 0.00447 2.08013 R5 2.93761 -0.00834 -0.00569 -0.01647 -0.02216 2.91544 R6 2.95885 -0.01147 -0.01010 -0.02004 -0.03014 2.92871 R7 2.07699 0.00196 -0.00357 0.00856 0.00499 2.08198 R8 2.06078 0.00272 -0.00020 0.00639 0.00619 2.06697 R9 2.07198 0.00101 -0.00253 0.00520 0.00267 2.07465 R10 2.06008 0.00247 -0.00006 0.00567 0.00561 2.06569 R11 2.92800 -0.00726 -0.00370 -0.01579 -0.01948 2.90852 R12 2.06274 0.00253 -0.00061 0.00642 0.00581 2.06855 R13 2.07401 0.00134 -0.00295 0.00643 0.00348 2.07750 R14 2.07035 0.00002 -0.00219 0.00256 0.00037 2.07072 R15 2.05975 0.00349 0.00001 0.00789 0.00790 2.06765 R16 2.07049 0.00090 -0.00222 0.00461 0.00239 2.07288 R17 2.07060 0.00007 -0.00224 0.00274 0.00050 2.07110 R18 2.06056 0.00242 -0.00016 0.00566 0.00550 2.06607 R19 2.07129 0.00110 -0.00238 0.00525 0.00286 2.07416 R20 2.07073 -0.00004 -0.00227 0.00252 0.00026 2.07099 R21 2.07132 0.00108 -0.00239 0.00520 0.00281 2.07413 R22 2.06067 0.00254 -0.00018 0.00597 0.00579 2.06645 A1 1.97780 -0.00213 -0.01394 0.00635 -0.00756 1.97024 A2 1.98078 -0.00389 -0.01455 -0.00259 -0.01725 1.96353 A3 1.87692 0.00160 0.00700 -0.01355 -0.00694 1.86998 A4 1.85942 0.00591 0.01063 0.02047 0.03200 1.89143 A5 1.88268 -0.00096 0.00580 -0.00524 0.00063 1.88331 A6 1.88215 -0.00044 0.00591 -0.00629 -0.00041 1.88174 A7 1.94341 0.00068 -0.00680 0.00943 0.00299 1.94640 A8 1.95490 -0.00114 -0.00919 0.00345 -0.00543 1.94947 A9 1.86745 0.00037 0.00896 -0.00549 0.00330 1.87074 A10 1.92976 0.00004 -0.00397 0.00266 -0.00083 1.92893 A11 1.88762 -0.00036 0.00478 -0.00599 -0.00134 1.88628 A12 1.87714 0.00042 0.00695 -0.00528 0.00152 1.87866 A13 1.95667 -0.00248 -0.00955 -0.00198 -0.01140 1.94527 A14 1.91986 0.00179 -0.00192 0.00999 0.00814 1.92800 A15 1.95366 -0.00022 -0.00893 0.01066 0.00185 1.95551 A16 1.88584 -0.00008 0.00514 -0.00942 -0.00420 1.88164 A17 1.85775 0.00167 0.01097 -0.00295 0.00820 1.86595 A18 1.88693 -0.00065 0.00492 -0.00762 -0.00267 1.88426 A19 2.03838 -0.00870 -0.02651 0.00027 -0.02601 2.01238 A20 1.89945 0.00151 0.00232 0.00263 0.00482 1.90427 A21 1.89072 0.00293 0.00413 0.00015 0.00470 1.89542 A22 1.84968 0.00452 0.01265 0.01267 0.02551 1.87519 A23 1.90342 0.00237 0.00150 0.00301 0.00489 1.90831 A24 1.87607 -0.00236 0.00717 -0.02081 -0.01342 1.86265 A25 1.93469 -0.00232 -0.00499 -0.00638 -0.01129 1.92340 A26 1.95747 0.00092 -0.00972 0.01638 0.00677 1.96425 A27 1.92687 0.00166 -0.00337 0.01180 0.00850 1.93537 A28 1.87146 0.00081 0.00813 -0.00523 0.00303 1.87449 A29 1.88124 0.00014 0.00610 -0.00793 -0.00179 1.87945 A30 1.88938 -0.00124 0.00441 -0.01012 -0.00562 1.88375 A31 1.92816 -0.00090 -0.00364 -0.00077 -0.00434 1.92382 A32 1.96638 0.00077 -0.01157 0.01766 0.00622 1.97260 A33 1.92127 0.00151 -0.00221 0.00975 0.00760 1.92888 A34 1.87247 0.00013 0.00792 -0.00827 -0.00024 1.87223 A35 1.88260 -0.00047 0.00582 -0.01037 -0.00455 1.87805 A36 1.89029 -0.00114 0.00422 -0.00975 -0.00542 1.88487 A37 1.92935 -0.00127 -0.00388 -0.00234 -0.00615 1.92320 A38 1.92100 0.00164 -0.00215 0.01036 0.00828 1.92928 A39 1.96623 0.00064 -0.01154 0.01696 0.00555 1.97178 A40 1.88235 -0.00034 0.00587 -0.00970 -0.00383 1.87852 A41 1.87188 0.00039 0.00804 -0.00726 0.00091 1.87279 A42 1.89032 -0.00114 0.00421 -0.00969 -0.00537 1.88495 D1 -3.12034 -0.00166 -0.00441 0.00031 -0.00387 -3.12421 D2 0.99185 -0.00138 0.01148 -0.01291 -0.00097 0.99088 D3 -1.06109 -0.00149 0.00288 -0.00504 -0.00181 -1.06290 D4 -0.99646 0.00157 -0.01053 0.03062 0.01962 -0.97684 D5 3.11572 0.00185 0.00537 0.01740 0.02252 3.13825 D6 1.06279 0.00175 -0.00324 0.02528 0.02168 1.08447 D7 1.08376 -0.00025 -0.00759 0.01208 0.00440 1.08816 D8 -1.08724 0.00003 0.00831 -0.00114 0.00730 -1.07994 D9 -3.14017 -0.00008 -0.00029 0.00674 0.00646 -3.13371 D10 -3.13501 -0.00092 -0.00137 -0.02697 -0.02820 3.11998 D11 -1.04104 -0.00086 -0.00128 -0.02619 -0.02736 -1.06840 D12 1.07083 -0.00073 -0.00490 -0.01980 -0.02462 1.04622 D13 0.95771 0.00111 0.01857 -0.04311 -0.02468 0.93302 D14 3.05167 0.00117 0.01866 -0.04232 -0.02384 3.02783 D15 -1.11964 0.00131 0.01503 -0.03593 -0.02110 -1.14074 D16 -1.05924 -0.00086 0.00250 -0.04353 -0.04093 -1.10017 D17 1.03473 -0.00080 0.00259 -0.04275 -0.04010 0.99463 D18 -3.13658 -0.00067 -0.00104 -0.03635 -0.03735 3.10925 D19 3.13644 0.00027 0.00107 0.01586 0.01685 -3.12989 D20 -1.06913 0.00009 0.00455 0.00893 0.01346 -1.05567 D21 1.04250 0.00023 0.00098 0.01534 0.01628 1.05877 D22 -0.95808 -0.00068 -0.01849 0.03749 0.01910 -0.93898 D23 1.11953 -0.00086 -0.01501 0.03056 0.01570 1.13523 D24 -3.05203 -0.00072 -0.01858 0.03697 0.01852 -3.03351 D25 1.05922 0.00094 -0.00249 0.03861 0.03600 1.09522 D26 3.13683 0.00076 0.00099 0.03168 0.03261 -3.11375 D27 -1.03473 0.00090 -0.00259 0.03809 0.03543 -0.99930 D28 3.09181 0.00090 0.01033 0.02100 0.03133 3.12314 D29 -1.09262 0.00038 0.00942 0.01459 0.02403 -1.06858 D30 1.00555 0.00063 0.00864 0.01874 0.02745 1.03299 D31 -1.00627 -0.00005 -0.00849 0.03438 0.02584 -0.98043 D32 1.09249 -0.00056 -0.00940 0.02798 0.01855 1.11103 D33 -3.09254 -0.00032 -0.01018 0.03213 0.02196 -3.07058 D34 1.04476 0.00028 0.00050 0.02594 0.02642 1.07118 D35 -3.13966 -0.00024 -0.00040 0.01954 0.01913 -3.12054 D36 -1.04150 0.00000 -0.00118 0.02369 0.02254 -1.01896 D37 -3.05699 -0.00068 -0.01755 -0.00040 -0.01797 -3.07496 D38 -0.96488 0.00049 -0.01708 0.01846 0.00125 -0.96363 D39 1.06989 0.00010 -0.00471 -0.00474 -0.00950 1.06039 D40 1.04761 -0.00077 -0.00009 -0.01727 -0.01726 1.03035 D41 3.13972 0.00040 0.00039 0.00159 0.00197 -3.14150 D42 -1.10869 0.00001 0.01276 -0.02161 -0.00879 -1.11748 D43 -1.00985 -0.00061 -0.00775 -0.00840 -0.01609 -1.02594 D44 1.08226 0.00055 -0.00727 0.01046 0.00314 1.08539 D45 3.11703 0.00017 0.00510 -0.01274 -0.00762 3.10941 D46 3.10146 -0.00006 0.00833 -0.02432 -0.01580 3.08566 D47 -1.09051 -0.00001 0.00899 -0.02435 -0.01521 -1.10572 D48 1.01811 0.00018 0.00604 -0.01797 -0.01177 1.00633 D49 0.98299 0.00011 0.01332 -0.03760 -0.02439 0.95861 D50 3.07421 0.00017 0.01398 -0.03763 -0.02379 3.05042 D51 -1.10036 0.00036 0.01103 -0.03124 -0.02036 -1.12072 D52 -1.03195 -0.00062 -0.00316 -0.02143 -0.02460 -1.05655 D53 1.05927 -0.00057 -0.00250 -0.02146 -0.02401 1.03526 D54 -3.11530 -0.00038 -0.00545 -0.01507 -0.02057 -3.13588 Item Value Threshold Converged? Maximum Force 0.012199 0.000450 NO RMS Force 0.002510 0.000300 NO Maximum Displacement 0.096516 0.001800 NO RMS Displacement 0.033158 0.001200 NO Predicted change in Energy=-1.267365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012195 0.029838 -0.003649 2 6 0 0.043156 -0.010531 1.555602 3 6 0 1.496420 0.033223 2.071646 4 1 0 1.533279 0.023651 3.164774 5 1 0 2.058898 -0.837089 1.709062 6 1 0 2.021262 0.934264 1.743675 7 6 0 -0.697920 -1.247595 2.123382 8 6 0 -0.773879 -1.321413 3.658854 9 1 0 -1.361179 -2.193617 3.967191 10 1 0 0.212562 -1.410176 4.123856 11 1 0 -1.261816 -0.429005 4.069657 12 1 0 -1.724426 -1.255972 1.743343 13 1 0 -0.210868 -2.155109 1.738936 14 1 0 -0.477335 0.888240 1.923193 15 6 0 -1.454859 0.012202 -0.554007 16 1 0 -1.443462 0.063907 -1.648705 17 1 0 -2.007014 -0.889987 -0.277389 18 1 0 -2.017409 0.880081 -0.186526 19 6 0 0.716800 1.257997 -0.589026 20 1 0 0.644517 1.255088 -1.682557 21 1 0 0.257080 2.186953 -0.227932 22 1 0 1.779670 1.285375 -0.333407 23 1 0 0.500828 -0.872538 -0.369972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560756 0.000000 3 C 2.565693 1.542787 0.000000 4 H 3.525257 2.193415 1.093792 0.000000 5 H 2.823892 2.184024 1.097857 1.770945 0.000000 6 H 2.829501 2.200207 1.093114 1.756948 1.772090 7 C 2.574163 1.549805 2.541318 2.771067 2.817840 8 C 3.977432 2.609525 3.083590 2.715933 3.472878 9 H 4.746692 3.543132 4.088739 3.733369 4.316972 10 H 4.377265 2.929783 2.818378 2.172554 3.093317 11 H 4.285313 2.863310 3.437088 2.972586 4.094641 12 H 2.763516 2.170419 3.484775 3.777638 3.806597 13 H 2.801797 2.167338 2.795411 3.134017 2.624863 14 H 2.160076 1.101736 2.156108 2.516268 3.074912 15 C 1.544177 2.587473 3.950258 4.770580 4.264887 16 H 2.180802 3.533152 4.741821 5.659699 4.934868 17 H 2.213665 2.887300 4.317908 5.021643 4.525530 18 H 2.185690 2.841501 4.261866 4.957023 4.812297 19 C 1.543527 2.581161 3.031016 4.035005 3.387008 20 H 2.179734 3.528329 4.038902 5.079661 4.228564 21 H 2.185396 2.838256 3.385643 4.221258 4.017875 22 H 2.212667 2.874580 2.726242 3.726920 2.958801 23 H 1.100758 2.158787 2.788029 3.789927 2.598312 6 7 8 9 10 6 H 0.000000 7 C 3.506941 0.000000 8 C 4.070479 1.539120 0.000000 9 H 5.115523 2.175891 1.095780 0.000000 10 H 3.799086 2.203929 1.094154 1.764932 0.000000 11 H 4.248211 2.185418 1.096920 1.770375 1.771842 12 H 4.339045 1.094630 2.139393 2.440621 3.072873 13 H 3.811384 1.099363 2.167513 2.507951 2.534178 14 H 2.505460 2.156507 2.825424 3.802230 3.256008 15 C 4.267664 3.054252 4.471068 5.031465 5.165835 16 H 4.926467 4.062575 5.526087 6.053221 6.183672 17 H 4.862057 2.757773 4.147379 4.486983 4.956619 18 H 4.476547 3.406425 4.602161 5.208803 5.366325 19 C 2.692196 3.954312 5.188445 6.082003 5.439178 20 H 3.706402 4.748761 6.097612 6.916361 6.403487 21 H 2.927252 4.270459 5.336535 6.277517 5.646182 22 H 2.120357 4.311636 5.408706 6.361090 5.439579 23 H 3.169189 2.791860 4.249448 4.901358 4.535046 11 12 13 14 15 11 H 0.000000 12 H 2.511896 0.000000 13 H 3.084831 1.760490 0.000000 14 H 2.637774 2.487012 3.060543 0.000000 15 C 4.648677 2.637943 3.391509 2.803483 0.000000 16 H 5.742441 3.650618 4.233135 3.790961 1.095979 17 H 4.434483 2.072959 2.981986 3.216298 1.093315 18 H 4.516605 2.893606 4.022856 2.612051 1.097598 19 C 5.335188 4.209463 4.234297 2.806052 2.503864 20 H 6.289534 4.863549 4.905889 3.794017 2.688080 21 H 5.255431 4.434639 4.789681 2.617893 2.786863 22 H 5.619316 4.801045 4.482609 3.216214 3.483075 23 H 4.797285 3.092714 2.568851 3.052171 2.154378 16 17 18 19 20 16 H 0.000000 17 H 1.762956 0.000000 18 H 1.770177 1.772430 0.000000 19 C 2.686170 3.482832 2.789396 0.000000 20 H 2.404105 3.688694 3.076458 1.095921 0.000000 21 H 3.068838 3.820488 2.623534 1.097583 1.770427 22 H 3.689252 4.367415 3.821472 1.093519 1.763433 23 H 2.508456 2.509611 3.073572 2.152629 2.504061 21 22 23 21 H 0.000000 22 H 1.772639 0.000000 23 H 3.072470 2.508658 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162932 -0.155375 -0.311193 2 6 0 0.242982 0.272021 0.214826 3 6 0 0.560676 1.737958 -0.146134 4 1 0 1.538205 2.042016 0.239049 5 1 0 0.572951 1.870980 -1.235833 6 1 0 -0.174749 2.431509 0.269841 7 6 0 1.359374 -0.669413 -0.304081 8 6 0 2.770010 -0.378511 0.238481 9 1 0 3.480498 -1.124263 -0.135411 10 1 0 3.140418 0.606060 -0.062506 11 1 0 2.784698 -0.424328 1.334344 12 1 0 1.111153 -1.701305 -0.036129 13 1 0 1.374974 -0.622800 -1.402345 14 1 0 0.219038 0.187871 1.313083 15 6 0 -1.523709 -1.611617 0.054436 16 1 0 -2.525354 -1.858221 -0.315785 17 1 0 -0.831320 -2.343256 -0.370580 18 1 0 -1.530530 -1.744284 1.143964 19 6 0 -2.290083 0.767715 0.198623 20 1 0 -3.259441 0.427196 -0.182735 21 1 0 -2.338337 0.747218 1.294954 22 1 0 -2.164489 1.807829 -0.114702 23 1 0 -1.135627 -0.078895 -1.408951 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7569086 1.6294132 1.2292435 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8140758304 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003005 -0.000544 0.001826 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.393424729 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001386283 0.002081334 0.001063647 2 6 0.001170454 -0.002173604 -0.001019111 3 6 -0.002603837 0.000522955 -0.000858022 4 1 0.000102443 -0.000241432 0.000197789 5 1 0.000611367 -0.000068358 0.000099373 6 1 0.000302228 0.000085425 0.000010710 7 6 0.001125107 0.002775703 0.002279553 8 6 -0.000180399 0.000091883 -0.003239007 9 1 -0.000253550 0.000069288 0.000466019 10 1 0.000153576 -0.000135969 0.000280154 11 1 0.000196387 0.000156815 0.000481631 12 1 -0.000115620 -0.000947251 -0.000473601 13 1 -0.000298428 -0.000724516 -0.000335852 14 1 -0.000186952 0.000612913 0.000390286 15 6 0.002951962 -0.000058951 0.000766432 16 1 -0.000220045 0.000324496 -0.000190406 17 1 0.000046875 -0.000208263 -0.000033908 18 1 -0.000613605 0.000031805 0.000020612 19 6 -0.001231800 -0.002446866 0.000587499 20 1 -0.000137045 0.000480674 -0.000260031 21 1 0.000275182 0.000551758 -0.000007919 22 1 0.000023383 -0.000233321 0.000036715 23 1 0.000268599 -0.000546516 -0.000262562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239007 RMS 0.001004997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225412 RMS 0.000496513 Search for a local minimum. Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-03 DEPred=-1.27D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4385D-01 Trust test= 1.14D+00 RLast= 1.81D-01 DXMaxT set to 5.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00245 0.03214 0.03369 0.03678 0.04541 Eigenvalues --- 0.04679 0.04716 0.04781 0.05098 0.05231 Eigenvalues --- 0.05241 0.05282 0.05320 0.05437 0.05523 Eigenvalues --- 0.05543 0.05575 0.08749 0.12497 0.14567 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16059 Eigenvalues --- 0.16228 0.16484 0.16801 0.16991 0.18130 Eigenvalues --- 0.22973 0.27208 0.28508 0.28519 0.28519 Eigenvalues --- 0.28519 0.31360 0.33882 0.34811 0.34813 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 0.35854 RFO step: Lambda=-2.80983190D-04 EMin= 2.35000171D-03 Quartic linear search produced a step of 0.17422. Iteration 1 RMS(Cart)= 0.02861740 RMS(Int)= 0.00058387 Iteration 2 RMS(Cart)= 0.00062719 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94940 -0.00172 -0.00548 -0.00354 -0.00901 2.94039 R2 2.91807 -0.00223 -0.00177 -0.00820 -0.00997 2.90810 R3 2.91684 -0.00195 -0.00210 -0.00676 -0.00886 2.90798 R4 2.08013 0.00066 0.00078 0.00146 0.00224 2.08237 R5 2.91544 -0.00167 -0.00386 -0.00418 -0.00804 2.90741 R6 2.92871 -0.00152 -0.00525 -0.00263 -0.00788 2.92083 R7 2.08198 0.00072 0.00087 0.00157 0.00244 2.08442 R8 2.06697 0.00020 0.00108 -0.00022 0.00086 2.06783 R9 2.07465 0.00033 0.00047 0.00063 0.00110 2.07574 R10 2.06569 0.00021 0.00098 -0.00009 0.00089 2.06657 R11 2.90852 -0.00201 -0.00339 -0.00591 -0.00930 2.89921 R12 2.06855 0.00028 0.00101 0.00008 0.00110 2.06965 R13 2.07750 0.00058 0.00061 0.00135 0.00196 2.07946 R14 2.07072 0.00021 0.00006 0.00056 0.00063 2.07135 R15 2.06765 0.00027 0.00138 -0.00023 0.00114 2.06880 R16 2.07288 0.00022 0.00042 0.00029 0.00071 2.07359 R17 2.07110 0.00020 0.00009 0.00051 0.00060 2.07170 R18 2.06607 0.00014 0.00096 -0.00034 0.00062 2.06669 R19 2.07416 0.00035 0.00050 0.00065 0.00115 2.07531 R20 2.07099 0.00027 0.00004 0.00077 0.00081 2.07180 R21 2.07413 0.00035 0.00049 0.00067 0.00116 2.07529 R22 2.06645 0.00003 0.00101 -0.00078 0.00023 2.06668 A1 1.97024 -0.00002 -0.00132 0.00078 -0.00052 1.96972 A2 1.96353 0.00001 -0.00301 0.00233 -0.00067 1.96285 A3 1.86998 0.00016 -0.00121 0.00435 0.00313 1.87311 A4 1.89143 0.00012 0.00558 -0.00311 0.00246 1.89388 A5 1.88331 -0.00014 0.00011 -0.00232 -0.00224 1.88108 A6 1.88174 -0.00015 -0.00007 -0.00228 -0.00239 1.87935 A7 1.94640 0.00010 0.00052 0.00209 0.00260 1.94900 A8 1.94947 0.00002 -0.00095 0.00296 0.00200 1.95147 A9 1.87074 -0.00001 0.00057 -0.00143 -0.00085 1.86990 A10 1.92893 0.00018 -0.00014 0.00322 0.00306 1.93199 A11 1.88628 -0.00021 -0.00023 -0.00453 -0.00475 1.88153 A12 1.87866 -0.00011 0.00027 -0.00295 -0.00268 1.87597 A13 1.94527 -0.00005 -0.00199 0.00045 -0.00153 1.94374 A14 1.92800 0.00066 0.00142 0.00356 0.00498 1.93298 A15 1.95551 0.00021 0.00032 0.00093 0.00125 1.95676 A16 1.88164 -0.00037 -0.00073 -0.00233 -0.00306 1.87858 A17 1.86595 -0.00007 0.00143 -0.00085 0.00058 1.86653 A18 1.88426 -0.00043 -0.00046 -0.00211 -0.00259 1.88168 A19 2.01238 -0.00049 -0.00453 0.00121 -0.00331 2.00907 A20 1.90427 0.00024 0.00084 0.00166 0.00254 1.90681 A21 1.89542 0.00044 0.00082 0.00451 0.00532 1.90074 A22 1.87519 0.00021 0.00444 -0.00167 0.00279 1.87798 A23 1.90831 0.00009 0.00085 0.00013 0.00097 1.90928 A24 1.86265 -0.00051 -0.00234 -0.00661 -0.00896 1.85369 A25 1.92340 0.00051 -0.00197 0.00584 0.00388 1.92728 A26 1.96425 0.00005 0.00118 -0.00173 -0.00055 1.96369 A27 1.93537 0.00044 0.00148 0.00163 0.00311 1.93848 A28 1.87449 -0.00028 0.00053 -0.00169 -0.00116 1.87333 A29 1.87945 -0.00042 -0.00031 -0.00166 -0.00198 1.87747 A30 1.88375 -0.00036 -0.00098 -0.00265 -0.00364 1.88012 A31 1.92382 0.00024 -0.00076 0.00236 0.00160 1.92542 A32 1.97260 -0.00031 0.00108 -0.00445 -0.00337 1.96923 A33 1.92888 0.00066 0.00132 0.00389 0.00521 1.93408 A34 1.87223 -0.00000 -0.00004 0.00023 0.00020 1.87243 A35 1.87805 -0.00040 -0.00079 -0.00120 -0.00199 1.87605 A36 1.88487 -0.00022 -0.00094 -0.00088 -0.00182 1.88305 A37 1.92320 0.00047 -0.00107 0.00477 0.00370 1.92690 A38 1.92928 0.00066 0.00144 0.00361 0.00505 1.93432 A39 1.97178 -0.00053 0.00097 -0.00618 -0.00521 1.96657 A40 1.87852 -0.00049 -0.00067 -0.00165 -0.00233 1.87620 A41 1.87279 0.00001 0.00016 0.00049 0.00065 1.87344 A42 1.88495 -0.00016 -0.00094 -0.00106 -0.00200 1.88295 D1 -3.12421 0.00012 -0.00067 0.01330 0.01263 -3.11158 D2 0.99088 -0.00020 -0.00017 0.00531 0.00513 0.99601 D3 -1.06290 -0.00008 -0.00032 0.00811 0.00780 -1.05511 D4 -0.97684 0.00028 0.00342 0.01156 0.01498 -0.96186 D5 3.13825 -0.00005 0.00392 0.00356 0.00748 -3.13746 D6 1.08447 0.00007 0.00378 0.00637 0.01014 1.09461 D7 1.08816 0.00020 0.00077 0.01288 0.01365 1.10181 D8 -1.07994 -0.00012 0.00127 0.00488 0.00616 -1.07378 D9 -3.13371 -0.00000 0.00113 0.00769 0.00882 -3.12490 D10 3.11998 -0.00011 -0.00491 -0.04185 -0.04676 3.07322 D11 -1.06840 -0.00015 -0.00477 -0.04288 -0.04765 -1.11605 D12 1.04622 -0.00017 -0.00429 -0.04429 -0.04858 0.99763 D13 0.93302 -0.00019 -0.00430 -0.04308 -0.04737 0.88565 D14 3.02783 -0.00023 -0.00415 -0.04411 -0.04826 2.97957 D15 -1.14074 -0.00026 -0.00368 -0.04552 -0.04919 -1.18994 D16 -1.10017 -0.00001 -0.00713 -0.03752 -0.04466 -1.14483 D17 0.99463 -0.00005 -0.00699 -0.03855 -0.04554 0.94909 D18 3.10925 -0.00007 -0.00651 -0.03996 -0.04648 3.06277 D19 -3.12989 0.00011 0.00294 0.04320 0.04614 -3.08375 D20 -1.05567 0.00021 0.00235 0.04642 0.04878 -1.00690 D21 1.05877 0.00012 0.00284 0.04337 0.04621 1.10498 D22 -0.93898 0.00018 0.00333 0.04352 0.04683 -0.89216 D23 1.13523 0.00028 0.00274 0.04674 0.04947 1.18470 D24 -3.03351 0.00019 0.00323 0.04369 0.04690 -2.98661 D25 1.09522 0.00000 0.00627 0.03794 0.04421 1.13943 D26 -3.11375 0.00010 0.00568 0.04117 0.04685 -3.06689 D27 -0.99930 0.00001 0.00617 0.03811 0.04429 -0.95501 D28 3.12314 -0.00003 0.00546 0.01088 0.01633 3.13947 D29 -1.06858 -0.00009 0.00419 0.01061 0.01479 -1.05379 D30 1.03299 -0.00004 0.00478 0.01101 0.01579 1.04878 D31 -0.98043 0.00021 0.00450 0.01863 0.02314 -0.95729 D32 1.11103 0.00015 0.00323 0.01837 0.02160 1.13264 D33 -3.07058 0.00019 0.00383 0.01877 0.02260 -3.04798 D34 1.07118 0.00005 0.00460 0.01420 0.01881 1.08999 D35 -3.12054 -0.00001 0.00333 0.01394 0.01727 -3.10327 D36 -1.01896 0.00004 0.00393 0.01433 0.01826 -1.00070 D37 -3.07496 0.00016 -0.00313 0.02382 0.02069 -3.05427 D38 -0.96363 0.00028 0.00022 0.02375 0.02397 -0.93966 D39 1.06039 0.00005 -0.00166 0.01926 0.01761 1.07800 D40 1.03035 -0.00012 -0.00301 0.01654 0.01353 1.04388 D41 -3.14150 0.00000 0.00034 0.01647 0.01681 -3.12469 D42 -1.11748 -0.00023 -0.00153 0.01198 0.01045 -1.10703 D43 -1.02594 0.00009 -0.00280 0.02194 0.01914 -1.00680 D44 1.08539 0.00022 0.00055 0.02187 0.02242 1.10781 D45 3.10941 -0.00001 -0.00133 0.01738 0.01606 3.12547 D46 3.08566 -0.00017 -0.00275 -0.04582 -0.04858 3.03708 D47 -1.10572 -0.00014 -0.00265 -0.04508 -0.04775 -1.15346 D48 1.00633 -0.00025 -0.00205 -0.04854 -0.05060 0.95573 D49 0.95861 -0.00031 -0.00425 -0.04752 -0.05175 0.90686 D50 3.05042 -0.00028 -0.00415 -0.04678 -0.05092 2.99950 D51 -1.12072 -0.00039 -0.00355 -0.05024 -0.05377 -1.17449 D52 -1.05655 0.00013 -0.00429 -0.03890 -0.04319 -1.09974 D53 1.03526 0.00016 -0.00418 -0.03816 -0.04235 0.99291 D54 -3.13588 0.00005 -0.00358 -0.04162 -0.04521 3.10210 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.087778 0.001800 NO RMS Displacement 0.028611 0.001200 NO Predicted change in Energy=-1.969094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013370 0.024982 -0.002390 2 6 0 0.044673 -0.017146 1.551942 3 6 0 1.492792 0.042258 2.068187 4 1 0 1.527750 0.014491 3.161524 5 1 0 2.074399 -0.811511 1.694859 6 1 0 2.003900 0.957296 1.756101 7 6 0 -0.687659 -1.253773 2.120655 8 6 0 -0.781133 -1.308385 3.651030 9 1 0 -1.402729 -2.154345 3.966353 10 1 0 0.197628 -1.427623 4.126749 11 1 0 -1.237881 -0.394419 4.051156 12 1 0 -1.708617 -1.282345 1.725287 13 1 0 -0.190043 -2.163477 1.752280 14 1 0 -0.482054 0.878862 1.921260 15 6 0 -1.452423 0.009506 -0.547455 16 1 0 -1.447126 0.110357 -1.639088 17 1 0 -1.986498 -0.914629 -0.309136 18 1 0 -2.032622 0.848814 -0.141268 19 6 0 0.716664 1.247896 -0.585105 20 1 0 0.604992 1.275995 -1.675390 21 1 0 0.296070 2.180534 -0.185954 22 1 0 1.788373 1.242474 -0.367246 23 1 0 0.497022 -0.878025 -0.374352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555986 0.000000 3 C 2.560490 1.538533 0.000000 4 H 3.519306 2.188898 1.094248 0.000000 5 H 2.817650 2.184314 1.098437 1.769805 0.000000 6 H 2.833880 2.197678 1.093583 1.758071 1.771270 7 C 2.568502 1.545637 2.537088 2.756798 2.829463 8 C 3.964190 2.599119 3.082265 2.705652 3.496791 9 H 4.736107 3.534399 4.100261 3.733538 4.365009 10 H 4.382279 2.939808 2.841773 2.186453 3.133042 11 H 4.255181 2.834317 3.402856 2.933832 4.086233 12 H 2.750970 2.169056 3.481547 3.770760 3.812324 13 H 2.810594 2.168402 2.792311 3.111322 2.637955 14 H 2.156201 1.103026 2.149770 2.514897 3.073121 15 C 1.538899 2.578658 3.939156 4.757939 4.259168 16 H 2.177550 3.524825 4.731980 5.648447 4.936211 17 H 2.206852 2.897368 4.321198 5.025802 4.529626 18 H 2.185261 2.816381 4.238014 4.927554 4.795379 19 C 1.538839 2.572717 3.015940 4.026957 3.358994 20 H 2.178608 3.521625 4.040380 5.083170 4.227933 21 H 2.185373 2.813055 3.329493 4.173056 3.956292 22 H 2.204922 2.882779 2.731157 3.745409 2.924541 23 H 1.101943 2.157856 2.793649 3.789645 2.602725 6 7 8 9 10 6 H 0.000000 7 C 3.502316 0.000000 8 C 4.059614 1.534198 0.000000 9 H 5.115921 2.174616 1.096112 0.000000 10 H 3.817123 2.199629 1.094760 1.764935 0.000000 11 H 4.195659 2.183591 1.097294 1.769663 1.770286 12 H 4.335865 1.095211 2.137613 2.424114 3.069510 13 H 3.814790 1.100401 2.164675 2.524443 2.515923 14 H 2.492669 2.151782 2.804568 3.772320 3.262824 15 C 4.260381 3.049517 4.451375 5.005915 5.161026 16 H 4.914692 4.071033 5.517401 6.045810 6.189949 17 H 4.867503 2.775948 4.158228 4.489709 4.970979 18 H 4.461535 3.368397 4.538860 5.127210 5.326551 19 C 2.687503 3.943553 5.169410 6.064886 5.443286 20 H 3.719361 4.741375 6.080387 6.901264 6.414071 21 H 2.860870 4.252369 5.296732 6.238490 5.623869 22 H 2.153226 4.307161 5.408861 6.364086 5.464053 23 H 3.190285 2.787421 4.245302 4.907114 4.544404 11 12 13 14 15 11 H 0.000000 12 H 2.533707 0.000000 13 H 3.084212 1.755901 0.000000 14 H 2.594027 2.492725 3.060989 0.000000 15 C 4.621300 2.626761 3.406500 2.791406 0.000000 16 H 5.716420 3.650619 4.272231 3.768028 1.096294 17 H 4.454570 2.085979 3.006045 3.233361 1.093644 18 H 4.444510 2.851464 4.006810 2.580540 1.098206 19 C 5.292671 4.197859 4.233551 2.802673 2.497992 20 H 6.243380 4.843810 4.920465 3.778263 2.666306 21 H 5.190038 4.434315 4.781579 2.596185 2.810921 22 H 5.599992 4.793990 4.472921 3.244120 3.472095 23 H 4.777959 3.071938 2.578180 3.052061 2.148956 16 17 18 19 20 16 H 0.000000 17 H 1.763602 0.000000 18 H 1.769629 1.772015 0.000000 19 C 2.662116 3.472716 2.813331 0.000000 20 H 2.360342 3.658046 3.081074 1.096350 0.000000 21 H 3.071801 3.847769 2.682961 1.098196 1.769758 22 H 3.656190 4.348117 3.847862 1.093642 1.764301 23 H 2.521144 2.484645 3.071709 2.147603 2.518761 21 22 23 21 H 0.000000 22 H 1.771946 0.000000 23 H 3.070938 2.482771 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159939 -0.159476 -0.310478 2 6 0 0.242797 0.271130 0.207212 3 6 0 0.551524 1.737481 -0.141480 4 1 0 1.537919 2.035656 0.226617 5 1 0 0.542530 1.889031 -1.229375 6 1 0 -0.174567 2.426887 0.298329 7 6 0 1.359050 -0.661343 -0.315729 8 6 0 2.759106 -0.378664 0.244361 9 1 0 3.467365 -1.144797 -0.091599 10 1 0 3.151209 0.591531 -0.077315 11 1 0 2.754663 -0.389987 1.341588 12 1 0 1.107467 -1.698658 -0.070432 13 1 0 1.386427 -0.603450 -1.414266 14 1 0 0.224832 0.182466 1.306522 15 6 0 -1.514539 -1.610285 0.060496 16 1 0 -2.535075 -1.847200 -0.262366 17 1 0 -0.848372 -2.342182 -0.404913 18 1 0 -1.469938 -1.757067 1.147935 19 6 0 -2.282474 0.762830 0.196760 20 1 0 -3.259582 0.395791 -0.138687 21 1 0 -2.299162 0.790322 1.294485 22 1 0 -2.179035 1.790268 -0.163415 23 1 0 -1.139831 -0.088651 -1.409959 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7631505 1.6400635 1.2365278 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4712185539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000386 -0.000651 -0.000758 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.393607108 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297150 0.000624129 -0.000269968 2 6 0.000244426 -0.000657627 -0.000516971 3 6 -0.000108610 0.000182157 0.000204317 4 1 0.000217741 -0.000043122 0.000017573 5 1 0.000170791 0.000000037 0.000024338 6 1 0.000063439 0.000018785 0.000046545 7 6 -0.000202808 0.000499212 0.000399714 8 6 -0.000023981 -0.000297247 -0.000193010 9 1 0.000026554 0.000056531 0.000302795 10 1 -0.000024854 -0.000062592 0.000184898 11 1 -0.000016752 0.000050623 0.000154198 12 1 -0.000003260 -0.000180756 -0.000215236 13 1 -0.000000830 -0.000095831 -0.000095116 14 1 -0.000149157 0.000087801 -0.000062324 15 6 -0.000102673 -0.000344691 0.000044525 16 1 -0.000275321 -0.000051324 0.000033349 17 1 -0.000247952 -0.000035828 -0.000064793 18 1 -0.000197271 -0.000020522 -0.000062517 19 6 0.000442342 -0.000124925 -0.000014179 20 1 0.000141753 0.000186440 0.000059292 21 1 0.000088687 0.000181226 -0.000062273 22 1 0.000185656 0.000138230 -0.000005157 23 1 0.000069231 -0.000110705 0.000089997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657627 RMS 0.000210774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791060 RMS 0.000196653 Search for a local minimum. Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.82D-04 DEPred=-1.97D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 9.1464D-01 7.8689D-01 Trust test= 9.26D-01 RLast= 2.62D-01 DXMaxT set to 7.87D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00222 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00285 0.03170 0.03352 0.03475 0.04504 Eigenvalues --- 0.04557 0.04723 0.04796 0.05152 0.05240 Eigenvalues --- 0.05256 0.05277 0.05308 0.05420 0.05486 Eigenvalues --- 0.05509 0.05540 0.08748 0.12457 0.13558 Eigenvalues --- 0.15919 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16049 Eigenvalues --- 0.16260 0.16506 0.16912 0.17079 0.18193 Eigenvalues --- 0.22964 0.28412 0.28509 0.28519 0.28519 Eigenvalues --- 0.29731 0.32563 0.34023 0.34808 0.34813 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 0.34885 0.35932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.98646163D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11296 -0.11296 Iteration 1 RMS(Cart)= 0.01189401 RMS(Int)= 0.00005508 Iteration 2 RMS(Cart)= 0.00007493 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94039 0.00027 -0.00102 0.00045 -0.00057 2.93982 R2 2.90810 0.00079 -0.00113 0.00262 0.00149 2.90959 R3 2.90798 0.00072 -0.00100 0.00233 0.00133 2.90931 R4 2.08237 0.00009 0.00025 0.00037 0.00062 2.08299 R5 2.90741 0.00043 -0.00091 0.00113 0.00022 2.90763 R6 2.92083 0.00034 -0.00089 0.00070 -0.00019 2.92064 R7 2.08442 0.00012 0.00028 0.00046 0.00074 2.08516 R8 2.06783 0.00003 0.00010 0.00019 0.00028 2.06811 R9 2.07574 0.00008 0.00012 0.00030 0.00042 2.07617 R10 2.06657 0.00003 0.00010 0.00019 0.00029 2.06687 R11 2.89921 0.00046 -0.00105 0.00128 0.00023 2.89944 R12 2.06965 0.00009 0.00012 0.00036 0.00048 2.07013 R13 2.07946 0.00011 0.00022 0.00040 0.00062 2.08008 R14 2.07135 0.00003 0.00007 0.00010 0.00017 2.07152 R15 2.06880 0.00006 0.00013 0.00033 0.00046 2.06925 R16 2.07359 0.00011 0.00008 0.00036 0.00044 2.07402 R17 2.07170 -0.00004 0.00007 -0.00009 -0.00002 2.07167 R18 2.06669 0.00014 0.00007 0.00050 0.00057 2.06725 R19 2.07531 0.00007 0.00013 0.00025 0.00038 2.07569 R20 2.07180 -0.00007 0.00009 -0.00018 -0.00009 2.07171 R21 2.07529 0.00010 0.00013 0.00035 0.00048 2.07577 R22 2.06668 0.00018 0.00003 0.00063 0.00065 2.06734 A1 1.96972 -0.00025 -0.00006 -0.00056 -0.00063 1.96909 A2 1.96285 -0.00033 -0.00008 -0.00145 -0.00153 1.96132 A3 1.87311 0.00010 0.00035 -0.00294 -0.00259 1.87051 A4 1.89388 0.00072 0.00028 0.00651 0.00679 1.90067 A5 1.88108 -0.00012 -0.00025 -0.00044 -0.00069 1.88039 A6 1.87935 -0.00013 -0.00027 -0.00132 -0.00160 1.87775 A7 1.94900 -0.00003 0.00029 0.00105 0.00133 1.95033 A8 1.95147 0.00028 0.00023 0.00273 0.00295 1.95442 A9 1.86990 -0.00014 -0.00010 -0.00240 -0.00249 1.86740 A10 1.93199 -0.00007 0.00035 0.00089 0.00123 1.93322 A11 1.88153 0.00004 -0.00054 -0.00097 -0.00151 1.88002 A12 1.87597 -0.00009 -0.00030 -0.00168 -0.00197 1.87400 A13 1.94374 0.00026 -0.00017 0.00159 0.00141 1.94515 A14 1.93298 0.00015 0.00056 0.00102 0.00158 1.93456 A15 1.95676 0.00001 0.00014 0.00001 0.00015 1.95692 A16 1.87858 -0.00020 -0.00035 -0.00117 -0.00152 1.87707 A17 1.86653 -0.00014 0.00007 -0.00065 -0.00058 1.86595 A18 1.88168 -0.00011 -0.00029 -0.00098 -0.00127 1.88041 A19 2.00907 0.00023 -0.00037 0.00105 0.00067 2.00974 A20 1.90681 -0.00009 0.00029 0.00035 0.00063 1.90744 A21 1.90074 -0.00008 0.00060 -0.00104 -0.00044 1.90029 A22 1.87798 0.00004 0.00031 0.00204 0.00235 1.88033 A23 1.90928 -0.00007 0.00011 -0.00071 -0.00060 1.90868 A24 1.85369 -0.00005 -0.00101 -0.00189 -0.00290 1.85079 A25 1.92728 0.00038 0.00044 0.00233 0.00277 1.93005 A26 1.96369 0.00015 -0.00006 0.00096 0.00090 1.96459 A27 1.93848 0.00007 0.00035 0.00050 0.00085 1.93933 A28 1.87333 -0.00027 -0.00013 -0.00154 -0.00167 1.87165 A29 1.87747 -0.00022 -0.00022 -0.00124 -0.00146 1.87601 A30 1.88012 -0.00014 -0.00041 -0.00126 -0.00167 1.87845 A31 1.92542 0.00031 0.00018 0.00206 0.00224 1.92766 A32 1.96923 0.00019 -0.00038 0.00117 0.00079 1.97002 A33 1.93408 0.00017 0.00059 0.00117 0.00175 1.93584 A34 1.87243 -0.00027 0.00002 -0.00163 -0.00161 1.87082 A35 1.87605 -0.00022 -0.00023 -0.00123 -0.00145 1.87460 A36 1.88305 -0.00022 -0.00021 -0.00181 -0.00201 1.88103 A37 1.92690 0.00027 0.00042 0.00177 0.00219 1.92909 A38 1.93432 0.00018 0.00057 0.00124 0.00181 1.93613 A39 1.96657 0.00009 -0.00059 0.00055 -0.00004 1.96653 A40 1.87620 -0.00021 -0.00026 -0.00113 -0.00140 1.87479 A41 1.87344 -0.00019 0.00007 -0.00108 -0.00101 1.87243 A42 1.88295 -0.00018 -0.00023 -0.00157 -0.00179 1.88116 D1 -3.11158 -0.00016 0.00143 0.01390 0.01533 -3.09625 D2 0.99601 -0.00026 0.00058 0.00985 0.01043 1.00645 D3 -1.05511 -0.00021 0.00088 0.01183 0.01272 -1.04239 D4 -0.96186 0.00036 0.00169 0.02101 0.02270 -0.93916 D5 -3.13746 0.00026 0.00085 0.01696 0.01780 -3.11965 D6 1.09461 0.00030 0.00115 0.01894 0.02009 1.11470 D7 1.10181 0.00006 0.00154 0.01668 0.01822 1.12004 D8 -1.07378 -0.00004 0.00070 0.01263 0.01333 -1.06045 D9 -3.12490 0.00001 0.00100 0.01461 0.01561 -3.10928 D10 3.07322 0.00003 -0.00528 0.00756 0.00228 3.07550 D11 -1.11605 0.00003 -0.00538 0.00771 0.00233 -1.11372 D12 0.99763 0.00000 -0.00549 0.00703 0.00154 0.99918 D13 0.88565 0.00009 -0.00535 0.00493 -0.00043 0.88522 D14 2.97957 0.00009 -0.00545 0.00507 -0.00038 2.97918 D15 -1.18994 0.00006 -0.00556 0.00440 -0.00116 -1.19110 D16 -1.14483 -0.00007 -0.00504 0.00331 -0.00174 -1.14656 D17 0.94909 -0.00007 -0.00514 0.00345 -0.00169 0.94740 D18 3.06277 -0.00010 -0.00525 0.00278 -0.00248 3.06030 D19 -3.08375 -0.00006 0.00521 -0.00932 -0.00411 -3.08786 D20 -1.00690 -0.00004 0.00551 -0.00880 -0.00329 -1.01019 D21 1.10498 -0.00007 0.00522 -0.00955 -0.00433 1.10066 D22 -0.89216 -0.00007 0.00529 -0.00620 -0.00091 -0.89307 D23 1.18470 -0.00005 0.00559 -0.00569 -0.00009 1.18460 D24 -2.98661 -0.00009 0.00530 -0.00643 -0.00113 -2.98773 D25 1.13943 0.00010 0.00499 -0.00402 0.00097 1.14041 D26 -3.06689 0.00012 0.00529 -0.00350 0.00179 -3.06511 D27 -0.95501 0.00009 0.00500 -0.00425 0.00075 -0.95426 D28 3.13947 -0.00013 0.00184 0.00731 0.00915 -3.13457 D29 -1.05379 -0.00011 0.00167 0.00756 0.00923 -1.04456 D30 1.04878 -0.00014 0.00178 0.00703 0.00881 1.05759 D31 -0.95729 0.00016 0.00261 0.01233 0.01494 -0.94235 D32 1.13264 0.00018 0.00244 0.01258 0.01502 1.14766 D33 -3.04798 0.00015 0.00255 0.01205 0.01461 -3.03338 D34 1.08999 0.00003 0.00212 0.01023 0.01235 1.10234 D35 -3.10327 0.00005 0.00195 0.01048 0.01243 -3.09084 D36 -1.00070 0.00002 0.00206 0.00995 0.01202 -0.98869 D37 -3.05427 0.00002 0.00234 0.00074 0.00308 -3.05119 D38 -0.93966 0.00017 0.00271 0.00438 0.00709 -0.93257 D39 1.07800 0.00002 0.00199 0.00174 0.00373 1.08173 D40 1.04388 -0.00010 0.00153 -0.00334 -0.00181 1.04207 D41 -3.12469 0.00005 0.00190 0.00030 0.00220 -3.12249 D42 -1.10703 -0.00010 0.00118 -0.00234 -0.00116 -1.10819 D43 -1.00680 -0.00005 0.00216 -0.00167 0.00049 -1.00631 D44 1.10781 0.00010 0.00253 0.00197 0.00450 1.11231 D45 3.12547 -0.00006 0.00181 -0.00067 0.00114 3.12661 D46 3.03708 0.00001 -0.00549 -0.00257 -0.00805 3.02903 D47 -1.15346 0.00002 -0.00539 -0.00227 -0.00766 -1.16112 D48 0.95573 -0.00001 -0.00572 -0.00286 -0.00858 0.94716 D49 0.90686 -0.00007 -0.00585 -0.00524 -0.01109 0.89576 D50 2.99950 -0.00005 -0.00575 -0.00495 -0.01070 2.98880 D51 -1.17449 -0.00008 -0.00607 -0.00554 -0.01161 -1.18611 D52 -1.09974 0.00001 -0.00488 -0.00374 -0.00862 -1.10836 D53 0.99291 0.00003 -0.00478 -0.00345 -0.00823 0.98468 D54 3.10210 -0.00001 -0.00511 -0.00404 -0.00915 3.09296 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.042985 0.001800 NO RMS Displacement 0.011902 0.001200 NO Predicted change in Energy=-2.003082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018795 0.024161 -0.004375 2 6 0 0.040359 -0.019909 1.549559 3 6 0 1.487474 0.053002 2.067238 4 1 0 1.523874 0.014506 3.160353 5 1 0 2.081835 -0.788764 1.686163 6 1 0 1.987086 0.977710 1.764641 7 6 0 -0.684246 -1.259653 2.121101 8 6 0 -0.778420 -1.311908 3.651636 9 1 0 -1.401141 -2.155695 3.970859 10 1 0 0.199782 -1.431698 4.128920 11 1 0 -1.233342 -0.396531 4.051256 12 1 0 -1.703885 -1.298560 1.722519 13 1 0 -0.179847 -2.167083 1.755371 14 1 0 -0.493467 0.872707 1.918062 15 6 0 -1.459460 0.016904 -0.547577 16 1 0 -1.457613 0.116436 -1.639329 17 1 0 -1.999691 -0.903615 -0.307764 18 1 0 -2.035774 0.859344 -0.141796 19 6 0 0.726995 1.239413 -0.585024 20 1 0 0.620247 1.270849 -1.675663 21 1 0 0.317460 2.177893 -0.187376 22 1 0 1.798216 1.222023 -0.363681 23 1 0 0.484466 -0.883746 -0.375093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555684 0.000000 3 C 2.561494 1.538651 0.000000 4 H 3.520713 2.190127 1.094398 0.000000 5 H 2.816276 2.185731 1.098660 1.769125 0.000000 6 H 2.839406 2.198010 1.093738 1.757936 1.770754 7 C 2.570730 1.545535 2.538175 2.753056 2.839386 8 C 3.965920 2.599690 3.083435 2.702090 3.509676 9 H 4.739740 3.535844 4.104413 3.731274 4.384000 10 H 4.387644 2.944769 2.848336 2.186972 3.150008 11 H 4.254438 2.832427 3.397240 2.926584 4.091199 12 H 2.751596 2.169620 3.482861 3.769606 3.820063 13 H 2.814995 2.168227 2.793922 3.104186 2.649483 14 H 2.154322 1.103417 2.149022 2.519814 3.073507 15 C 1.539688 2.578526 3.939921 4.759100 4.263738 16 H 2.179860 3.525836 4.734575 5.651248 4.940240 17 H 2.208339 2.896962 4.326207 5.028547 4.543983 18 H 2.187378 2.818528 4.235952 4.928390 4.797124 19 C 1.539543 2.571732 3.003396 4.020356 3.332774 20 H 2.180782 3.521986 4.030451 5.077597 4.204773 21 H 2.187491 2.814971 3.311703 4.164489 3.927368 22 H 2.205788 2.879747 2.715242 3.735261 2.885405 23 H 1.102270 2.155860 2.801518 3.792968 2.609479 6 7 8 9 10 6 H 0.000000 7 C 3.502695 0.000000 8 C 4.055999 1.534319 0.000000 9 H 5.115242 2.176794 1.096203 0.000000 10 H 3.819623 2.200555 1.095002 1.764117 0.000000 11 H 4.181901 2.184486 1.097526 1.768976 1.769589 12 H 4.336639 1.095465 2.139662 2.425153 3.071227 13 H 3.819085 1.100730 2.164586 2.529837 2.513691 14 H 2.487510 2.150484 2.803394 3.769491 3.267839 15 C 4.260068 3.058169 4.456786 5.013965 5.169251 16 H 4.918817 4.078302 5.522298 6.053096 6.198094 17 H 4.871204 2.785057 4.163538 4.498064 4.980031 18 H 4.453304 3.381934 4.548120 5.138788 5.337190 19 C 2.679037 3.944622 5.169603 6.067272 5.443717 20 H 3.713471 4.745583 6.083339 6.907272 6.416676 21 H 2.835218 4.260188 5.302610 6.246958 5.627913 22 H 2.150608 4.300637 5.402095 6.358702 5.457169 23 H 3.209571 2.781759 4.241786 4.905168 4.546145 11 12 13 14 15 11 H 0.000000 12 H 2.541276 0.000000 13 H 3.084768 1.754452 0.000000 14 H 2.590154 2.493541 3.060253 0.000000 15 C 4.622912 2.635057 3.422101 2.782969 0.000000 16 H 5.718058 3.655801 4.286156 3.762519 1.096281 17 H 4.454826 2.089385 3.027327 3.221541 1.093944 18 H 4.450034 2.870953 4.025291 2.573306 1.098409 19 C 5.292855 4.204193 4.231315 2.808814 2.505298 20 H 6.246082 4.852946 4.922552 3.783349 2.677711 21 H 5.196022 4.451882 4.785436 2.606527 2.820827 22 H 5.594794 4.792731 4.459726 3.252719 3.478302 23 H 4.772925 3.059563 2.574324 3.049597 2.149366 16 17 18 19 20 16 H 0.000000 17 H 1.762786 0.000000 18 H 1.768838 1.771121 0.000000 19 C 2.673042 3.479117 2.823792 0.000000 20 H 2.377287 3.669266 3.094597 1.096301 0.000000 21 H 3.083611 3.857378 2.697844 1.098448 1.769012 22 H 3.667427 4.352649 3.857493 1.093988 1.763885 23 H 2.523951 2.485149 3.073175 2.147253 2.520356 21 22 23 21 H 0.000000 22 H 1.771273 0.000000 23 H 3.071931 2.482001 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160645 -0.165230 -0.309410 2 6 0 0.242299 0.266513 0.205856 3 6 0 0.545716 1.736824 -0.131144 4 1 0 1.536372 2.033310 0.227190 5 1 0 0.523281 1.901608 -1.217145 6 1 0 -0.175464 2.421180 0.324727 7 6 0 1.362213 -0.658886 -0.321503 8 6 0 2.761318 -0.375136 0.240747 9 1 0 3.472570 -1.140352 -0.091255 10 1 0 3.154620 0.594846 -0.080933 11 1 0 2.755687 -0.384079 1.338223 12 1 0 1.112711 -1.699280 -0.086191 13 1 0 1.390287 -0.593773 -1.419947 14 1 0 0.225806 0.170439 1.304959 15 6 0 -1.516324 -1.614354 0.070288 16 1 0 -2.535977 -1.855489 -0.252193 17 1 0 -0.849529 -2.350102 -0.388811 18 1 0 -1.473692 -1.756270 1.158655 19 6 0 -2.279783 0.769000 0.185500 20 1 0 -3.258939 0.406854 -0.149136 21 1 0 -2.301329 0.808474 1.283027 22 1 0 -2.168443 1.792829 -0.183532 23 1 0 -1.136719 -0.102570 -1.409638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7580017 1.6397632 1.2353007 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3645679185 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000207 -0.000058 -0.000304 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.393623818 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202097 -0.000162676 -0.000283236 2 6 -0.000170241 0.000365094 0.000230357 3 6 0.000278071 -0.000021342 0.000242113 4 1 0.000011871 -0.000004892 -0.000078421 5 1 -0.000004773 -0.000004250 -0.000012381 6 1 -0.000075874 -0.000059767 0.000102958 7 6 -0.000027120 -0.000278553 -0.000141950 8 6 -0.000067109 -0.000013931 0.000220214 9 1 0.000027443 0.000011403 -0.000010096 10 1 -0.000046702 -0.000018157 -0.000051612 11 1 -0.000023149 0.000001702 -0.000011851 12 1 0.000025229 0.000056763 -0.000001834 13 1 0.000024894 0.000017631 0.000027786 14 1 0.000006597 -0.000008889 0.000016504 15 6 -0.000047338 0.000101073 0.000030962 16 1 0.000003191 -0.000016991 -0.000019036 17 1 0.000073619 -0.000000309 0.000046023 18 1 0.000060574 -0.000005882 0.000001404 19 6 -0.000012546 0.000123943 -0.000162423 20 1 -0.000062127 -0.000021887 -0.000006006 21 1 -0.000011610 -0.000013383 0.000002716 22 1 -0.000129247 -0.000091695 -0.000070158 23 1 -0.000035748 0.000044993 -0.000072033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365094 RMS 0.000107718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528216 RMS 0.000111078 Search for a local minimum. Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.67D-05 DEPred=-2.00D-05 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 1.3234D+00 2.1211D-01 Trust test= 8.34D-01 RLast= 7.07D-02 DXMaxT set to 7.87D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00174 0.00237 0.00237 0.00237 0.00272 Eigenvalues --- 0.00284 0.03211 0.03321 0.03501 0.04484 Eigenvalues --- 0.04629 0.04789 0.04844 0.05199 0.05229 Eigenvalues --- 0.05255 0.05280 0.05358 0.05408 0.05466 Eigenvalues --- 0.05491 0.05517 0.08752 0.12426 0.13442 Eigenvalues --- 0.15755 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16048 Eigenvalues --- 0.16184 0.16662 0.17118 0.17707 0.20711 Eigenvalues --- 0.22938 0.28400 0.28510 0.28519 0.28592 Eigenvalues --- 0.30472 0.32390 0.33843 0.34793 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34913 0.36591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.14525991D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09536 -0.00570 -0.08967 Iteration 1 RMS(Cart)= 0.00698004 RMS(Int)= 0.00002516 Iteration 2 RMS(Cart)= 0.00002949 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93982 0.00053 -0.00086 0.00192 0.00106 2.94087 R2 2.90959 -0.00011 -0.00075 0.00078 0.00003 2.90962 R3 2.90931 -0.00002 -0.00067 0.00088 0.00022 2.90953 R4 2.08299 -0.00003 0.00026 -0.00024 0.00002 2.08301 R5 2.90763 0.00028 -0.00070 0.00140 0.00070 2.90833 R6 2.92064 0.00023 -0.00072 0.00112 0.00040 2.92104 R7 2.08516 -0.00000 0.00029 -0.00019 0.00009 2.08525 R8 2.06811 -0.00008 0.00010 -0.00020 -0.00010 2.06802 R9 2.07617 0.00000 0.00014 -0.00007 0.00007 2.07623 R10 2.06687 -0.00011 0.00011 -0.00028 -0.00017 2.06669 R11 2.89944 0.00015 -0.00081 0.00123 0.00042 2.89986 R12 2.07013 -0.00002 0.00014 -0.00009 0.00005 2.07018 R13 2.08008 -0.00001 0.00024 -0.00018 0.00006 2.08014 R14 2.07152 -0.00003 0.00007 -0.00013 -0.00006 2.07147 R15 2.06925 -0.00006 0.00015 -0.00017 -0.00002 2.06923 R16 2.07402 0.00001 0.00011 -0.00002 0.00008 2.07410 R17 2.07167 0.00002 0.00005 -0.00005 -0.00000 2.07167 R18 2.06725 -0.00003 0.00011 -0.00003 0.00008 2.06733 R19 2.07569 -0.00004 0.00014 -0.00017 -0.00003 2.07566 R20 2.07171 0.00001 0.00006 -0.00010 -0.00003 2.07168 R21 2.07577 -0.00001 0.00015 -0.00009 0.00006 2.07582 R22 2.06734 -0.00014 0.00008 -0.00023 -0.00015 2.06719 A1 1.96909 -0.00027 -0.00011 -0.00177 -0.00188 1.96721 A2 1.96132 0.00043 -0.00021 0.00176 0.00156 1.96288 A3 1.87051 0.00000 0.00003 0.00036 0.00039 1.87090 A4 1.90067 -0.00018 0.00087 -0.00042 0.00045 1.90113 A5 1.88039 0.00011 -0.00027 -0.00017 -0.00044 1.87995 A6 1.87775 -0.00008 -0.00037 0.00027 -0.00010 1.87765 A7 1.95033 0.00035 0.00036 0.00147 0.00183 1.95216 A8 1.95442 -0.00031 0.00046 -0.00167 -0.00121 1.95321 A9 1.86740 -0.00000 -0.00031 0.00018 -0.00013 1.86727 A10 1.93322 -0.00006 0.00039 -0.00065 -0.00026 1.93295 A11 1.88002 -0.00007 -0.00057 0.00074 0.00017 1.88018 A12 1.87400 0.00010 -0.00043 -0.00000 -0.00043 1.87357 A13 1.94515 0.00001 -0.00000 0.00011 0.00010 1.94525 A14 1.93456 -0.00001 0.00060 -0.00027 0.00033 1.93490 A15 1.95692 0.00001 0.00013 -0.00018 -0.00006 1.95686 A16 1.87707 -0.00000 -0.00042 0.00016 -0.00026 1.87681 A17 1.86595 -0.00003 -0.00000 -0.00024 -0.00025 1.86570 A18 1.88041 0.00003 -0.00035 0.00045 0.00010 1.88050 A19 2.00974 0.00015 -0.00023 0.00044 0.00021 2.00995 A20 1.90744 -0.00007 0.00029 -0.00071 -0.00043 1.90702 A21 1.90029 -0.00004 0.00043 -0.00043 0.00000 1.90030 A22 1.88033 -0.00005 0.00047 -0.00015 0.00032 1.88065 A23 1.90868 -0.00003 0.00003 0.00008 0.00011 1.90879 A24 1.85079 0.00004 -0.00108 0.00082 -0.00026 1.85053 A25 1.93005 -0.00000 0.00061 -0.00023 0.00038 1.93043 A26 1.96459 -0.00003 0.00004 -0.00011 -0.00007 1.96452 A27 1.93933 -0.00001 0.00036 -0.00019 0.00016 1.93949 A28 1.87165 0.00000 -0.00026 -0.00004 -0.00030 1.87135 A29 1.87601 0.00001 -0.00032 0.00015 -0.00017 1.87583 A30 1.87845 0.00003 -0.00049 0.00045 -0.00003 1.87842 A31 1.92766 0.00003 0.00036 0.00024 0.00059 1.92826 A32 1.97002 -0.00011 -0.00023 -0.00028 -0.00050 1.96952 A33 1.93584 -0.00005 0.00063 -0.00054 0.00009 1.93593 A34 1.87082 0.00004 -0.00014 0.00010 -0.00003 1.87079 A35 1.87460 0.00002 -0.00032 0.00032 0.00000 1.87460 A36 1.88103 0.00007 -0.00036 0.00020 -0.00015 1.88088 A37 1.92909 -0.00007 0.00054 -0.00066 -0.00012 1.92896 A38 1.93613 0.00001 0.00062 -0.00012 0.00050 1.93663 A39 1.96653 -0.00006 -0.00047 0.00011 -0.00036 1.96617 A40 1.87479 0.00002 -0.00034 0.00017 -0.00017 1.87462 A41 1.87243 0.00005 -0.00004 -0.00003 -0.00007 1.87236 A42 1.88116 0.00006 -0.00035 0.00057 0.00022 1.88139 D1 -3.09625 -0.00003 0.00259 -0.00359 -0.00099 -3.09724 D2 1.00645 0.00002 0.00146 -0.00258 -0.00112 1.00532 D3 -1.04239 0.00007 0.00191 -0.00176 0.00015 -1.04224 D4 -0.93916 -0.00015 0.00351 -0.00414 -0.00063 -0.93980 D5 -3.11965 -0.00010 0.00237 -0.00313 -0.00076 -3.12041 D6 1.11470 -0.00005 0.00283 -0.00232 0.00051 1.11521 D7 1.12004 -0.00000 0.00296 -0.00258 0.00038 1.12042 D8 -1.06045 0.00004 0.00182 -0.00157 0.00025 -1.06020 D9 -3.10928 0.00010 0.00228 -0.00076 0.00152 -3.10776 D10 3.07550 0.00012 -0.00398 0.00802 0.00404 3.07954 D11 -1.11372 0.00012 -0.00405 0.00813 0.00408 -1.10965 D12 0.99918 0.00010 -0.00421 0.00781 0.00360 1.00278 D13 0.88522 -0.00011 -0.00429 0.00731 0.00303 0.88825 D14 2.97918 -0.00011 -0.00436 0.00743 0.00306 2.98225 D15 -1.19110 -0.00012 -0.00452 0.00711 0.00258 -1.18852 D16 -1.14656 0.00003 -0.00417 0.00730 0.00314 -1.14343 D17 0.94740 0.00003 -0.00425 0.00742 0.00317 0.95057 D18 3.06030 0.00001 -0.00440 0.00710 0.00269 3.06299 D19 -3.08786 0.00014 0.00375 0.00452 0.00827 -3.07959 D20 -1.01019 0.00013 0.00406 0.00423 0.00829 -1.00190 D21 1.10066 0.00018 0.00373 0.00495 0.00868 1.10934 D22 -0.89307 -0.00004 0.00411 0.00317 0.00729 -0.88578 D23 1.18460 -0.00005 0.00443 0.00288 0.00731 1.19191 D24 -2.98773 -0.00001 0.00410 0.00360 0.00770 -2.98003 D25 1.14041 -0.00005 0.00406 0.00290 0.00696 1.14736 D26 -3.06511 -0.00006 0.00437 0.00261 0.00698 -3.05812 D27 -0.95426 -0.00002 0.00404 0.00333 0.00737 -0.94689 D28 -3.13457 0.00012 0.00234 0.00746 0.00979 -3.12477 D29 -1.04456 0.00012 0.00221 0.00755 0.00976 -1.03480 D30 1.05759 0.00015 0.00226 0.00782 0.01008 1.06767 D31 -0.94235 -0.00006 0.00350 0.00588 0.00938 -0.93297 D32 1.14766 -0.00006 0.00337 0.00597 0.00934 1.15700 D33 -3.03338 -0.00004 0.00342 0.00624 0.00966 -3.02372 D34 1.10234 -0.00002 0.00286 0.00595 0.00881 1.11115 D35 -3.09084 -0.00002 0.00273 0.00605 0.00878 -3.08206 D36 -0.98869 0.00000 0.00278 0.00631 0.00910 -0.97959 D37 -3.05119 0.00014 0.00215 0.00690 0.00905 -3.04214 D38 -0.93257 0.00012 0.00283 0.00647 0.00930 -0.92327 D39 1.08173 0.00011 0.00193 0.00682 0.00875 1.09048 D40 1.04207 -0.00004 0.00104 0.00672 0.00776 1.04983 D41 -3.12249 -0.00006 0.00172 0.00629 0.00800 -3.11449 D42 -1.10819 -0.00007 0.00083 0.00663 0.00746 -1.10073 D43 -1.00631 0.00002 0.00176 0.00619 0.00795 -0.99836 D44 1.11231 0.00000 0.00244 0.00576 0.00820 1.12051 D45 3.12661 -0.00001 0.00155 0.00610 0.00765 3.13427 D46 3.02903 -0.00001 -0.00512 0.00412 -0.00100 3.02802 D47 -1.16112 -0.00003 -0.00501 0.00384 -0.00117 -1.16230 D48 0.94716 -0.00001 -0.00536 0.00421 -0.00114 0.94601 D49 0.89576 0.00002 -0.00570 0.00486 -0.00084 0.89492 D50 2.98880 0.00001 -0.00559 0.00458 -0.00101 2.98779 D51 -1.18611 0.00002 -0.00593 0.00495 -0.00098 -1.18708 D52 -1.10836 0.00001 -0.00469 0.00393 -0.00076 -1.10912 D53 0.98468 -0.00000 -0.00458 0.00365 -0.00093 0.98375 D54 3.09296 0.00001 -0.00493 0.00403 -0.00090 3.09206 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.023752 0.001800 NO RMS Displacement 0.006982 0.001200 NO Predicted change in Energy=-5.694715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017522 0.024746 -0.004703 2 6 0 0.043876 -0.020232 1.549678 3 6 0 1.491144 0.052161 2.068100 4 1 0 1.527871 0.002979 3.160725 5 1 0 2.088440 -0.783828 1.678880 6 1 0 1.987610 0.981462 1.774876 7 6 0 -0.680690 -1.260871 2.119895 8 6 0 -0.784764 -1.309678 3.650123 9 1 0 -1.407722 -2.153875 3.967691 10 1 0 0.190554 -1.426445 4.133988 11 1 0 -1.244065 -0.394275 4.044762 12 1 0 -1.697468 -1.303728 1.714396 13 1 0 -0.171324 -2.167730 1.759578 14 1 0 -0.490439 0.871666 1.919358 15 6 0 -1.459971 0.016394 -0.543182 16 1 0 -1.462295 0.112401 -1.635248 17 1 0 -1.999406 -0.903318 -0.298356 18 1 0 -2.034791 0.860090 -0.137933 19 6 0 0.726239 1.240147 -0.587940 20 1 0 0.609930 1.275328 -1.677469 21 1 0 0.322925 2.178630 -0.183912 22 1 0 1.799258 1.218827 -0.376250 23 1 0 0.484721 -0.883068 -0.377058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556243 0.000000 3 C 2.563852 1.539022 0.000000 4 H 3.522591 2.190492 1.094347 0.000000 5 H 2.814839 2.186325 1.098695 1.768945 0.000000 6 H 2.846534 2.198228 1.093645 1.757660 1.770771 7 C 2.570315 1.545745 2.538425 2.749252 2.844319 8 C 3.965741 2.600228 3.088229 2.703860 3.523865 9 H 4.739088 3.536433 4.108340 3.731075 4.397594 10 H 4.390673 2.945778 2.854067 2.186071 3.168988 11 H 4.251841 2.832692 3.404095 2.936488 4.105452 12 H 2.746337 2.169510 3.482928 3.768576 3.821605 13 H 2.818384 2.168437 2.790502 3.092322 2.651081 14 H 2.154747 1.103466 2.149508 2.523724 3.073940 15 C 1.539704 2.577394 3.940705 4.758813 4.262527 16 H 2.180305 3.525605 4.737216 5.652824 4.939068 17 H 2.208031 2.893107 4.324002 5.022777 4.542491 18 H 2.187447 2.818484 4.236927 4.930349 4.796281 19 C 1.539657 2.573632 3.008478 4.028112 3.330246 20 H 2.180780 3.523261 4.037570 5.086218 4.206090 21 H 2.187976 2.813929 3.310312 4.167967 3.919591 22 H 2.205576 2.885452 2.725967 3.749951 2.884062 23 H 1.102281 2.156650 2.804700 3.793303 2.609338 6 7 8 9 10 6 H 0.000000 7 C 3.502416 0.000000 8 C 4.056098 1.534540 0.000000 9 H 5.115374 2.177242 1.096173 0.000000 10 H 3.820057 2.200694 1.094991 1.763886 0.000000 11 H 4.181956 2.184832 1.097569 1.768874 1.769595 12 H 4.336537 1.095492 2.140118 2.425704 3.071500 13 H 3.818199 1.100762 2.164885 2.530738 2.513620 14 H 2.484684 2.150378 2.800078 3.767091 3.263380 15 C 4.265039 3.054613 4.449514 5.006074 5.165456 16 H 4.928088 4.074050 5.515116 6.044164 6.195485 17 H 4.873087 2.777551 4.151020 4.484767 4.971444 18 H 4.455702 3.380806 4.540906 5.131603 5.331952 19 C 2.690887 3.945492 5.171645 6.068521 5.449245 20 H 3.728679 4.745311 6.083640 6.906388 6.422499 21 H 2.835707 4.259687 5.300481 6.245122 5.626575 22 H 2.172363 4.304624 5.411302 6.366291 5.470616 23 H 3.219622 2.781311 4.244028 4.906438 4.553166 11 12 13 14 15 11 H 0.000000 12 H 2.542299 0.000000 13 H 3.085123 1.754325 0.000000 14 H 2.586098 2.496251 3.060277 0.000000 15 C 4.611344 2.625983 3.425450 2.781292 0.000000 16 H 5.706738 3.644289 4.288408 3.762474 1.096281 17 H 4.437605 2.074287 3.029143 3.216490 1.093984 18 H 4.437749 2.868278 4.029982 2.572471 1.098393 19 C 5.292954 4.200763 4.234393 2.811161 2.505811 20 H 6.242500 4.845655 4.927302 3.782978 2.675072 21 H 5.192012 4.451110 4.786678 2.606427 2.825431 22 H 5.604397 4.791783 4.462480 3.260836 3.477971 23 H 4.772851 3.051735 2.577976 3.050173 2.149059 16 17 18 19 20 16 H 0.000000 17 H 1.762797 0.000000 18 H 1.768826 1.771044 0.000000 19 C 2.675508 3.479574 2.823161 0.000000 20 H 2.376615 3.668390 3.088227 1.096285 0.000000 21 H 3.092360 3.860664 2.701757 1.098477 1.768909 22 H 3.667012 4.351943 3.858162 1.093909 1.763764 23 H 2.522870 2.485455 3.073064 2.147288 2.522979 21 22 23 21 H 0.000000 22 H 1.771376 0.000000 23 H 3.072048 2.479107 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161055 -0.165497 -0.309361 2 6 0 0.242027 0.269353 0.204601 3 6 0 0.544254 1.740649 -0.130860 4 1 0 1.538832 2.034674 0.218368 5 1 0 0.511250 1.909268 -1.216037 6 1 0 -0.171108 2.424491 0.334629 7 6 0 1.362269 -0.654468 -0.325437 8 6 0 2.760217 -0.377470 0.243619 9 1 0 3.471146 -1.142079 -0.090369 10 1 0 3.156936 0.593485 -0.070810 11 1 0 2.750794 -0.393024 1.341037 12 1 0 1.109535 -1.695947 -0.098387 13 1 0 1.394130 -0.581872 -1.423340 14 1 0 0.227342 0.171505 1.303623 15 6 0 -1.509824 -1.616359 0.070179 16 1 0 -2.527585 -1.863505 -0.253721 17 1 0 -0.838093 -2.348372 -0.387789 18 1 0 -1.467897 -1.757935 1.158603 19 6 0 -2.283532 0.764150 0.186973 20 1 0 -3.262084 0.393923 -0.140454 21 1 0 -2.299721 0.809503 1.284393 22 1 0 -2.180720 1.786481 -0.188402 23 1 0 -1.138894 -0.102744 -1.409631 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7520431 1.6401887 1.2352782 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3131833028 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000537 -0.000069 -0.000654 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.393625527 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108023 -0.000197739 -0.000112211 2 6 -0.000161314 0.000239631 0.000207137 3 6 0.000127763 -0.000044411 -0.000052098 4 1 -0.000033859 0.000016052 -0.000037373 5 1 -0.000060494 0.000007862 -0.000009206 6 1 -0.000013070 0.000059979 -0.000091385 7 6 -0.000041562 -0.000291981 -0.000066823 8 6 -0.000020986 0.000042489 0.000138031 9 1 0.000016536 -0.000019361 -0.000047265 10 1 -0.000017124 0.000009953 -0.000039770 11 1 -0.000008773 -0.000015805 -0.000050678 12 1 0.000089238 0.000024824 0.000194244 13 1 0.000016302 0.000032597 0.000040893 14 1 0.000050380 -0.000024713 -0.000018710 15 6 -0.000087431 0.000107751 -0.000074518 16 1 0.000046975 0.000003810 -0.000019076 17 1 0.000074144 0.000084615 -0.000087132 18 1 0.000057638 0.000008195 0.000010901 19 6 -0.000069227 0.000077552 0.000052460 20 1 -0.000029196 -0.000048035 -0.000015618 21 1 -0.000020972 -0.000051200 -0.000000428 22 1 -0.000004774 -0.000074950 0.000098959 23 1 -0.000018218 0.000052884 -0.000020333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291981 RMS 0.000084519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377399 RMS 0.000098980 Search for a local minimum. Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.71D-06 DEPred=-5.69D-06 R= 3.00D-01 Trust test= 3.00D-01 RLast= 4.55D-02 DXMaxT set to 7.87D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00104 0.00236 0.00237 0.00247 0.00277 Eigenvalues --- 0.00398 0.03227 0.03320 0.03765 0.04591 Eigenvalues --- 0.04645 0.04817 0.05152 0.05198 0.05250 Eigenvalues --- 0.05279 0.05295 0.05388 0.05438 0.05463 Eigenvalues --- 0.05513 0.05557 0.08821 0.12542 0.14258 Eigenvalues --- 0.15636 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16026 0.16050 Eigenvalues --- 0.16517 0.16827 0.17095 0.18800 0.22961 Eigenvalues --- 0.26510 0.28397 0.28474 0.28518 0.30591 Eigenvalues --- 0.30871 0.31137 0.33996 0.34790 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34923 0.36008 0.36443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-7.35787129D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84461 0.44930 -0.30238 0.00846 Iteration 1 RMS(Cart)= 0.00552479 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94087 0.00016 -0.00026 0.00094 0.00068 2.94156 R2 2.90962 -0.00003 0.00052 -0.00044 0.00008 2.90970 R3 2.90953 -0.00019 0.00043 -0.00053 -0.00010 2.90943 R4 2.08301 -0.00004 0.00016 -0.00026 -0.00010 2.08291 R5 2.90833 -0.00004 0.00002 0.00023 0.00026 2.90859 R6 2.92104 0.00022 -0.00005 0.00062 0.00056 2.92160 R7 2.08525 -0.00005 0.00018 -0.00027 -0.00009 2.08516 R8 2.06802 -0.00004 0.00009 -0.00019 -0.00010 2.06792 R9 2.07623 -0.00004 0.00010 -0.00016 -0.00005 2.07618 R10 2.06669 0.00007 0.00011 -0.00010 0.00001 2.06670 R11 2.89986 0.00000 0.00008 0.00018 0.00026 2.90012 R12 2.07018 -0.00016 0.00012 -0.00032 -0.00020 2.06998 R13 2.08014 -0.00003 0.00016 -0.00023 -0.00007 2.08007 R14 2.07147 -0.00001 0.00005 -0.00009 -0.00004 2.07143 R15 2.06923 -0.00003 0.00013 -0.00021 -0.00008 2.06915 R16 2.07410 -0.00003 0.00011 -0.00015 -0.00003 2.07407 R17 2.07167 0.00002 -0.00001 0.00003 0.00002 2.07169 R18 2.06733 -0.00013 0.00015 -0.00030 -0.00016 2.06717 R19 2.07566 -0.00002 0.00011 -0.00017 -0.00006 2.07560 R20 2.07168 0.00002 -0.00003 0.00003 0.00000 2.07168 R21 2.07582 -0.00004 0.00012 -0.00018 -0.00006 2.07576 R22 2.06719 0.00002 0.00021 -0.00026 -0.00005 2.06714 A1 1.96721 0.00038 0.00011 0.00038 0.00049 1.96771 A2 1.96288 -0.00025 -0.00069 0.00037 -0.00031 1.96257 A3 1.87090 -0.00002 -0.00085 0.00127 0.00042 1.87132 A4 1.90113 -0.00017 0.00190 -0.00266 -0.00076 1.90037 A5 1.87995 -0.00003 -0.00012 0.00045 0.00033 1.88028 A6 1.87765 0.00009 -0.00044 0.00029 -0.00014 1.87751 A7 1.95216 -0.00037 0.00009 -0.00079 -0.00070 1.95146 A8 1.95321 0.00035 0.00104 -0.00063 0.00041 1.95361 A9 1.86727 0.00001 -0.00071 0.00085 0.00015 1.86742 A10 1.93295 -0.00002 0.00037 -0.00067 -0.00029 1.93266 A11 1.88018 0.00009 -0.00043 0.00044 0.00001 1.88019 A12 1.87357 -0.00005 -0.00049 0.00098 0.00049 1.87406 A13 1.94525 -0.00001 0.00041 -0.00036 0.00005 1.94531 A14 1.93490 -0.00005 0.00037 -0.00056 -0.00019 1.93471 A15 1.95686 -0.00009 0.00004 -0.00030 -0.00026 1.95660 A16 1.87681 0.00004 -0.00038 0.00055 0.00017 1.87698 A17 1.86570 0.00006 -0.00014 0.00024 0.00010 1.86580 A18 1.88050 0.00005 -0.00037 0.00051 0.00015 1.88065 A19 2.00995 -0.00002 0.00019 -0.00014 0.00006 2.01001 A20 1.90702 0.00009 0.00023 -0.00012 0.00011 1.90712 A21 1.90030 -0.00001 -0.00018 0.00013 -0.00005 1.90025 A22 1.88065 -0.00010 0.00062 -0.00112 -0.00050 1.88015 A23 1.90879 0.00001 -0.00020 0.00021 0.00001 1.90880 A24 1.85053 0.00003 -0.00074 0.00114 0.00040 1.85093 A25 1.93043 -0.00006 0.00072 -0.00089 -0.00017 1.93025 A26 1.96452 -0.00002 0.00028 -0.00035 -0.00007 1.96445 A27 1.93949 -0.00004 0.00020 -0.00032 -0.00012 1.93937 A28 1.87135 0.00003 -0.00043 0.00048 0.00004 1.87139 A29 1.87583 0.00005 -0.00039 0.00051 0.00013 1.87596 A30 1.87842 0.00004 -0.00046 0.00068 0.00022 1.87864 A31 1.92826 -0.00007 0.00055 -0.00072 -0.00017 1.92808 A32 1.96952 0.00005 0.00034 -0.00028 0.00006 1.96958 A33 1.93593 -0.00006 0.00046 -0.00069 -0.00023 1.93570 A34 1.87079 0.00000 -0.00047 0.00045 -0.00002 1.87077 A35 1.87460 0.00005 -0.00041 0.00053 0.00011 1.87471 A36 1.88088 0.00004 -0.00055 0.00083 0.00027 1.88116 A37 1.92896 -0.00004 0.00063 -0.00083 -0.00020 1.92877 A38 1.93663 -0.00002 0.00041 -0.00048 -0.00007 1.93656 A39 1.96617 -0.00014 0.00009 -0.00046 -0.00037 1.96580 A40 1.87462 0.00004 -0.00036 0.00054 0.00018 1.87480 A41 1.87236 0.00010 -0.00029 0.00054 0.00025 1.87261 A42 1.88139 0.00007 -0.00054 0.00080 0.00025 1.88164 D1 -3.09724 0.00017 0.00455 0.00375 0.00830 -3.08894 D2 1.00532 0.00021 0.00320 0.00572 0.00892 1.01424 D3 -1.04224 0.00007 0.00365 0.00436 0.00801 -1.03423 D4 -0.93980 0.00004 0.00664 0.00079 0.00743 -0.93236 D5 -3.12041 0.00008 0.00529 0.00276 0.00805 -3.11236 D6 1.11521 -0.00005 0.00574 0.00140 0.00714 1.12235 D7 1.12042 -0.00000 0.00518 0.00216 0.00734 1.12776 D8 -1.06020 0.00004 0.00383 0.00414 0.00796 -1.05224 D9 -3.10776 -0.00009 0.00428 0.00277 0.00705 -3.10071 D10 3.07954 -0.00013 0.00044 -0.00161 -0.00118 3.07837 D11 -1.10965 -0.00015 0.00045 -0.00174 -0.00128 -1.11093 D12 1.00278 -0.00011 0.00031 -0.00136 -0.00106 1.00172 D13 0.88825 0.00005 -0.00019 -0.00036 -0.00055 0.88770 D14 2.98225 0.00003 -0.00018 -0.00048 -0.00066 2.98159 D15 -1.18852 0.00007 -0.00033 -0.00011 -0.00043 -1.18895 D16 -1.14343 0.00004 -0.00062 0.00046 -0.00016 -1.14359 D17 0.95057 0.00003 -0.00061 0.00034 -0.00027 0.95030 D18 3.06299 0.00007 -0.00075 0.00071 -0.00004 3.06295 D19 -3.07959 -0.00012 -0.00288 0.00246 -0.00042 -3.08002 D20 -1.00190 -0.00010 -0.00267 0.00230 -0.00037 -1.00227 D21 1.10934 -0.00012 -0.00301 0.00266 -0.00035 1.10899 D22 -0.88578 0.00007 -0.00180 0.00122 -0.00058 -0.88636 D23 1.19191 0.00009 -0.00158 0.00106 -0.00052 1.19139 D24 -2.98003 0.00006 -0.00193 0.00142 -0.00051 -2.98054 D25 1.14736 -0.00001 -0.00117 0.00051 -0.00066 1.14670 D26 -3.05812 0.00001 -0.00096 0.00034 -0.00061 -3.05874 D27 -0.94689 -0.00001 -0.00130 0.00071 -0.00059 -0.94748 D28 -3.12477 -0.00012 0.00103 -0.00163 -0.00061 -3.12538 D29 -1.03480 -0.00010 0.00107 -0.00155 -0.00048 -1.03528 D30 1.06767 -0.00013 0.00089 -0.00149 -0.00060 1.06707 D31 -0.93297 0.00004 0.00274 -0.00356 -0.00082 -0.93379 D32 1.15700 0.00006 0.00278 -0.00348 -0.00070 1.15630 D33 -3.02372 0.00003 0.00260 -0.00342 -0.00082 -3.02453 D34 1.11115 0.00003 0.00210 -0.00249 -0.00039 1.11077 D35 -3.08206 0.00004 0.00214 -0.00241 -0.00026 -3.08232 D36 -0.97959 0.00002 0.00196 -0.00235 -0.00038 -0.97997 D37 -3.04214 -0.00012 -0.00068 0.00192 0.00124 -3.04090 D38 -0.92327 -0.00019 0.00044 0.00027 0.00071 -0.92256 D39 1.09048 -0.00011 -0.00041 0.00163 0.00122 1.09170 D40 1.04983 0.00012 -0.00185 0.00394 0.00208 1.05191 D41 -3.11449 0.00005 -0.00074 0.00229 0.00155 -3.11294 D42 -1.10073 0.00013 -0.00159 0.00365 0.00206 -1.09867 D43 -0.99836 0.00006 -0.00125 0.00320 0.00195 -0.99641 D44 1.12051 -0.00002 -0.00014 0.00155 0.00141 1.12192 D45 3.13427 0.00006 -0.00099 0.00292 0.00193 3.13619 D46 3.02802 0.00003 -0.00180 0.00380 0.00200 3.03002 D47 -1.16230 0.00002 -0.00167 0.00355 0.00189 -1.16041 D48 0.94601 0.00003 -0.00191 0.00395 0.00204 0.94805 D49 0.89492 -0.00000 -0.00269 0.00490 0.00220 0.89713 D50 2.98779 -0.00001 -0.00256 0.00465 0.00209 2.98988 D51 -1.18708 0.00000 -0.00281 0.00505 0.00224 -1.18484 D52 -1.10912 0.00001 -0.00205 0.00404 0.00199 -1.10713 D53 0.98375 0.00000 -0.00192 0.00379 0.00187 0.98562 D54 3.09206 0.00001 -0.00217 0.00419 0.00203 3.09408 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.017309 0.001800 NO RMS Displacement 0.005525 0.001200 NO Predicted change in Energy=-3.534000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019643 0.023552 -0.004857 2 6 0 0.041605 -0.020894 1.549907 3 6 0 1.489018 0.056346 2.067626 4 1 0 1.526466 0.008196 3.160222 5 1 0 2.088528 -0.778122 1.678624 6 1 0 1.982276 0.986998 1.773264 7 6 0 -0.678301 -1.264255 2.120907 8 6 0 -0.783749 -1.311874 3.651215 9 1 0 -1.401720 -2.159644 3.968943 10 1 0 0.191741 -1.422000 4.136192 11 1 0 -1.249296 -0.398902 4.044108 12 1 0 -1.694584 -1.311755 1.714965 13 1 0 -0.164654 -2.169247 1.762089 14 1 0 -0.495342 0.869433 1.919414 15 6 0 -1.461912 0.022232 -0.544003 16 1 0 -1.463107 0.118866 -1.636024 17 1 0 -2.005718 -0.895045 -0.300077 18 1 0 -2.032716 0.868494 -0.138511 19 6 0 0.729292 1.235623 -0.588266 20 1 0 0.613535 1.270598 -1.677864 21 1 0 0.329584 2.175850 -0.184794 22 1 0 1.802050 1.209668 -0.375909 23 1 0 0.478756 -0.886333 -0.377169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556605 0.000000 3 C 2.563654 1.539157 0.000000 4 H 3.522558 2.190610 1.094297 0.000000 5 H 2.814459 2.186288 1.098668 1.768994 0.000000 6 H 2.845632 2.198168 1.093648 1.757689 1.770846 7 C 2.571216 1.546043 2.538523 2.749601 2.843815 8 C 3.966622 2.600641 3.089539 2.705689 3.525050 9 H 4.739997 3.536831 4.108769 3.732002 4.397272 10 H 4.391195 2.945252 2.854365 2.186200 3.170492 11 H 4.252603 2.833788 3.407652 2.941401 4.108575 12 H 2.747046 2.169773 3.483015 3.769112 3.820736 13 H 2.819840 2.168636 2.789489 3.091265 2.649345 14 H 2.155139 1.103418 2.149596 2.523696 3.073890 15 C 1.539747 2.578155 3.940782 4.759400 4.264536 16 H 2.180224 3.526166 4.736663 5.652766 4.940202 17 H 2.208047 2.894497 4.327164 5.026514 4.548823 18 H 2.187293 2.818612 4.234293 4.928440 4.795620 19 C 1.539605 2.573623 3.003605 4.024081 3.322873 20 H 2.180594 3.523288 4.033556 5.082733 4.199866 21 H 2.187858 2.813860 3.303026 4.161776 3.910520 22 H 2.205247 2.884825 2.720111 3.744823 2.873062 23 H 1.102229 2.157245 2.808255 3.796183 2.613305 6 7 8 9 10 6 H 0.000000 7 C 3.502523 0.000000 8 C 4.057390 1.534676 0.000000 9 H 5.116034 2.177222 1.096154 0.000000 10 H 3.820042 2.200734 1.094948 1.763863 0.000000 11 H 4.185751 2.184850 1.097551 1.768925 1.769688 12 H 4.336700 1.095388 2.139786 2.425923 3.071273 13 H 3.817240 1.100725 2.164986 2.529947 2.514312 14 H 2.484708 2.150976 2.800074 3.767944 3.261419 15 C 4.261799 3.061183 4.454166 5.013071 5.169584 16 H 4.924181 4.079641 5.519370 6.050705 6.199296 17 H 4.872877 2.785591 4.156882 4.493168 4.978654 18 H 4.448493 3.389399 4.547081 5.141882 5.335509 19 C 2.684885 3.945925 5.172256 6.069366 5.447240 20 H 3.723461 4.746049 6.084460 6.907550 6.421156 21 H 2.824668 4.262207 5.302706 6.248796 5.624451 22 H 2.168180 4.301921 5.409460 6.363501 5.466061 23 H 3.224020 2.778847 4.242980 4.903692 4.554091 11 12 13 14 15 11 H 0.000000 12 H 2.540962 0.000000 13 H 3.085155 1.754480 0.000000 14 H 2.586783 2.497511 3.060668 0.000000 15 C 4.612301 2.633741 3.435625 2.778566 0.000000 16 H 5.707688 3.650943 4.297513 3.760460 1.096289 17 H 4.437373 2.081069 3.043952 3.212594 1.093902 18 H 4.440083 2.881525 4.041015 2.568769 1.098362 19 C 5.295788 4.203472 4.232783 2.814655 2.505125 20 H 6.244864 4.848427 4.926600 3.785624 2.674237 21 H 5.196712 4.457547 4.786909 2.610540 2.824281 22 H 5.606670 4.791218 4.456010 3.265314 3.477313 23 H 4.771943 3.046541 2.576096 3.050553 2.149306 16 17 18 19 20 16 H 0.000000 17 H 1.762724 0.000000 18 H 1.768882 1.771130 0.000000 19 C 2.674239 3.478948 2.822366 0.000000 20 H 2.375011 3.667260 3.087708 1.096287 0.000000 21 H 3.090468 3.859705 2.700330 1.098446 1.769002 22 H 3.665922 4.351398 3.857225 1.093882 1.763907 23 H 2.523088 2.485686 3.073087 2.147097 2.522365 21 22 23 21 H 0.000000 22 H 1.771493 0.000000 23 H 3.071844 2.478775 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160592 -0.167336 -0.309745 2 6 0 0.242610 0.267208 0.205243 3 6 0 0.542380 1.740125 -0.125904 4 1 0 1.536413 2.034831 0.224144 5 1 0 0.508907 1.911717 -1.210573 6 1 0 -0.174256 2.421166 0.341730 7 6 0 1.364252 -0.653083 -0.328830 8 6 0 2.761831 -0.377383 0.242126 9 1 0 3.473946 -1.138603 -0.096978 10 1 0 3.156829 0.596243 -0.065996 11 1 0 2.752298 -0.400261 1.339397 12 1 0 1.112897 -1.695792 -0.106443 13 1 0 1.396436 -0.575203 -1.426325 14 1 0 0.228506 0.166006 1.303919 15 6 0 -1.513390 -1.615959 0.074761 16 1 0 -2.531482 -1.861557 -0.249308 17 1 0 -0.843208 -2.351327 -0.379893 18 1 0 -1.472930 -1.753379 1.163742 19 6 0 -2.282126 0.765897 0.181804 20 1 0 -3.260713 0.396384 -0.146334 21 1 0 -2.300065 0.814566 1.279025 22 1 0 -2.176409 1.786749 -0.196697 23 1 0 -1.136953 -0.108353 -1.410141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7535874 1.6389809 1.2347069 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2805673966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000114 0.000033 0.000073 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.393629717 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049877 -0.000077659 -0.000028771 2 6 -0.000038026 0.000097672 0.000108702 3 6 0.000041554 -0.000029973 -0.000033594 4 1 -0.000033737 -0.000007759 -0.000000040 5 1 -0.000032714 0.000006187 -0.000005134 6 1 -0.000009170 0.000028263 -0.000032612 7 6 0.000005110 -0.000114453 -0.000082056 8 6 -0.000010429 0.000056224 0.000035123 9 1 0.000003819 -0.000019745 -0.000035683 10 1 0.000003983 0.000015324 -0.000020171 11 1 0.000000708 -0.000014991 -0.000035106 12 1 0.000001893 0.000002657 0.000039346 13 1 0.000011093 0.000041052 0.000027029 14 1 0.000034439 -0.000025532 -0.000022147 15 6 -0.000024232 0.000048597 0.000032793 16 1 0.000027432 -0.000012557 -0.000008745 17 1 0.000008780 0.000016574 0.000005247 18 1 0.000040918 0.000005637 0.000003878 19 6 -0.000031743 0.000039611 0.000016482 20 1 -0.000022999 -0.000026324 -0.000009732 21 1 -0.000007135 -0.000022146 -0.000002993 22 1 -0.000007354 -0.000030761 0.000038451 23 1 -0.000012067 0.000024103 0.000009735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114453 RMS 0.000036094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080602 RMS 0.000025695 Search for a local minimum. Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.19D-06 DEPred=-3.53D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 1.3234D+00 7.5149D-02 Trust test= 1.19D+00 RLast= 2.50D-02 DXMaxT set to 7.87D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00080 0.00235 0.00237 0.00243 0.00296 Eigenvalues --- 0.00383 0.03225 0.03324 0.03619 0.04566 Eigenvalues --- 0.04640 0.04826 0.05125 0.05219 0.05255 Eigenvalues --- 0.05281 0.05365 0.05405 0.05441 0.05465 Eigenvalues --- 0.05518 0.05524 0.08801 0.12459 0.14064 Eigenvalues --- 0.15650 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16029 0.16049 Eigenvalues --- 0.16413 0.16782 0.17199 0.18770 0.22978 Eigenvalues --- 0.26881 0.28429 0.28515 0.28652 0.30466 Eigenvalues --- 0.30867 0.33503 0.34189 0.34805 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34864 Eigenvalues --- 0.34944 0.36085 0.40023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.12980188D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.18976 -0.68334 -0.19547 0.06857 Iteration 1 RMS(Cart)= 0.01672170 RMS(Int)= 0.00012068 Iteration 2 RMS(Cart)= 0.00016123 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94156 -0.00006 0.00277 -0.00220 0.00057 2.94213 R2 2.90970 -0.00006 0.00106 -0.00120 -0.00015 2.90955 R3 2.90943 -0.00008 0.00075 -0.00098 -0.00022 2.90921 R4 2.08291 -0.00003 -0.00025 0.00010 -0.00015 2.08276 R5 2.90859 -0.00006 0.00166 -0.00139 0.00027 2.90886 R6 2.92160 -0.00001 0.00196 -0.00137 0.00060 2.92219 R7 2.08516 -0.00004 -0.00018 -0.00002 -0.00020 2.08495 R8 2.06792 -0.00000 -0.00029 0.00019 -0.00010 2.06782 R9 2.07618 -0.00002 -0.00007 -0.00000 -0.00007 2.07611 R10 2.06670 0.00003 -0.00015 0.00022 0.00007 2.06676 R11 2.90012 -0.00006 0.00152 -0.00144 0.00008 2.90019 R12 2.06998 -0.00002 -0.00037 0.00026 -0.00011 2.06987 R13 2.08007 -0.00004 -0.00014 -0.00003 -0.00017 2.07990 R14 2.07143 0.00000 -0.00014 0.00014 0.00000 2.07144 R15 2.06915 -0.00001 -0.00020 0.00011 -0.00010 2.06906 R16 2.07407 -0.00003 0.00000 -0.00009 -0.00009 2.07398 R17 2.07169 0.00001 -0.00001 0.00007 0.00005 2.07174 R18 2.06717 -0.00002 -0.00022 0.00014 -0.00008 2.06709 R19 2.07560 -0.00002 -0.00017 0.00007 -0.00010 2.07550 R20 2.07168 0.00001 -0.00008 0.00013 0.00005 2.07173 R21 2.07576 -0.00002 -0.00009 0.00003 -0.00006 2.07571 R22 2.06714 0.00000 -0.00015 0.00009 -0.00006 2.06707 A1 1.96771 0.00001 -0.00058 -0.00042 -0.00101 1.96670 A2 1.96257 0.00000 0.00049 -0.00003 0.00046 1.96302 A3 1.87132 -0.00001 0.00060 -0.00034 0.00026 1.87158 A4 1.90037 -0.00004 -0.00045 0.00018 -0.00027 1.90010 A5 1.88028 0.00002 0.00037 0.00035 0.00072 1.88100 A6 1.87751 0.00001 -0.00040 0.00032 -0.00009 1.87742 A7 1.95146 -0.00003 0.00007 0.00002 0.00009 1.95155 A8 1.95361 -0.00002 0.00007 -0.00077 -0.00070 1.95291 A9 1.86742 0.00001 -0.00007 -0.00022 -0.00029 1.86713 A10 1.93266 0.00002 -0.00086 0.00076 -0.00010 1.93256 A11 1.88019 0.00000 0.00028 -0.00014 0.00014 1.88033 A12 1.87406 0.00002 0.00057 0.00036 0.00093 1.87499 A13 1.94531 -0.00003 0.00047 -0.00053 -0.00006 1.94525 A14 1.93471 -0.00002 -0.00025 0.00011 -0.00013 1.93457 A15 1.95660 -0.00003 -0.00063 0.00022 -0.00041 1.95619 A16 1.87698 0.00003 0.00015 -0.00006 0.00009 1.87707 A17 1.86580 0.00004 -0.00011 0.00040 0.00029 1.86609 A18 1.88065 0.00003 0.00039 -0.00013 0.00026 1.88091 A19 2.01001 -0.00004 0.00060 -0.00058 0.00002 2.01003 A20 1.90712 0.00005 -0.00023 0.00075 0.00052 1.90764 A21 1.90025 -0.00001 -0.00051 0.00015 -0.00037 1.89988 A22 1.88015 -0.00002 -0.00063 0.00002 -0.00061 1.87954 A23 1.90880 0.00003 -0.00003 0.00022 0.00020 1.90900 A24 1.85093 0.00001 0.00084 -0.00058 0.00027 1.85120 A25 1.93025 -0.00005 0.00005 -0.00008 -0.00003 1.93022 A26 1.96445 -0.00001 -0.00004 -0.00005 -0.00009 1.96436 A27 1.93937 -0.00003 -0.00022 -0.00004 -0.00025 1.93912 A28 1.87139 0.00003 -0.00030 0.00029 -0.00001 1.87138 A29 1.87596 0.00004 0.00006 0.00012 0.00018 1.87614 A30 1.87864 0.00002 0.00045 -0.00023 0.00023 1.87886 A31 1.92808 -0.00003 0.00031 -0.00017 0.00014 1.92822 A32 1.96958 0.00001 0.00004 0.00004 0.00008 1.96966 A33 1.93570 -0.00005 -0.00053 -0.00000 -0.00053 1.93517 A34 1.87077 0.00001 -0.00029 0.00028 -0.00000 1.87076 A35 1.87471 0.00003 0.00018 0.00000 0.00019 1.87490 A36 1.88116 0.00002 0.00029 -0.00014 0.00015 1.88131 A37 1.92877 -0.00003 -0.00047 0.00025 -0.00022 1.92855 A38 1.93656 -0.00000 0.00015 0.00019 0.00034 1.93691 A39 1.96580 -0.00005 -0.00068 -0.00033 -0.00102 1.96478 A40 1.87480 0.00002 0.00020 -0.00010 0.00010 1.87490 A41 1.87261 0.00005 0.00027 0.00026 0.00052 1.87314 A42 1.88164 0.00003 0.00059 -0.00026 0.00033 1.88197 D1 -3.08894 0.00004 0.01688 0.00284 0.01972 -3.06923 D2 1.01424 0.00005 0.01790 0.00241 0.02032 1.03456 D3 -1.03423 0.00003 0.01721 0.00254 0.01976 -1.01448 D4 -0.93236 0.00000 0.01621 0.00272 0.01893 -0.91344 D5 -3.11236 0.00001 0.01723 0.00230 0.01953 -3.09283 D6 1.12235 -0.00001 0.01654 0.00243 0.01897 1.14132 D7 1.12776 0.00001 0.01637 0.00287 0.01925 1.14701 D8 -1.05224 0.00002 0.01740 0.00245 0.01985 -1.03239 D9 -3.10071 -0.00000 0.01671 0.00258 0.01929 -3.08142 D10 3.07837 -0.00001 0.00442 0.00256 0.00698 3.08535 D11 -1.11093 -0.00000 0.00430 0.00283 0.00713 -1.10380 D12 1.00172 0.00000 0.00433 0.00267 0.00700 1.00872 D13 0.88770 0.00001 0.00454 0.00278 0.00732 0.89502 D14 2.98159 0.00001 0.00442 0.00305 0.00747 2.98906 D15 -1.18895 0.00002 0.00445 0.00289 0.00734 -1.18161 D16 -1.14359 0.00001 0.00506 0.00212 0.00718 -1.13641 D17 0.95030 0.00001 0.00494 0.00239 0.00733 0.95763 D18 3.06295 0.00001 0.00497 0.00223 0.00720 3.07015 D19 -3.08002 -0.00000 0.00217 -0.00035 0.00182 -3.07820 D20 -1.00227 0.00000 0.00221 -0.00019 0.00202 -1.00024 D21 1.10899 -0.00000 0.00261 -0.00063 0.00198 1.11097 D22 -0.88636 -0.00001 0.00142 -0.00079 0.00063 -0.88573 D23 1.19139 -0.00001 0.00147 -0.00063 0.00084 1.19223 D24 -2.98054 -0.00002 0.00187 -0.00107 0.00080 -2.97974 D25 1.14670 0.00000 0.00140 -0.00011 0.00129 1.14799 D26 -3.05874 0.00000 0.00145 0.00005 0.00150 -3.05724 D27 -0.94748 -0.00000 0.00185 -0.00039 0.00146 -0.94602 D28 -3.12538 0.00001 0.00676 -0.00149 0.00528 -3.12010 D29 -1.03528 0.00001 0.00711 -0.00184 0.00527 -1.03001 D30 1.06707 0.00000 0.00700 -0.00178 0.00523 1.07229 D31 -0.93379 -0.00002 0.00626 -0.00191 0.00435 -0.92944 D32 1.15630 -0.00002 0.00660 -0.00226 0.00434 1.16065 D33 -3.02453 -0.00003 0.00650 -0.00220 0.00430 -3.02023 D34 1.11077 0.00002 0.00664 -0.00114 0.00550 1.11626 D35 -3.08232 0.00001 0.00698 -0.00149 0.00549 -3.07683 D36 -0.97997 0.00001 0.00688 -0.00144 0.00544 -0.97453 D37 -3.04090 0.00000 0.00878 0.00811 0.01690 -3.02400 D38 -0.92256 -0.00003 0.00820 0.00831 0.01651 -0.90605 D39 1.09170 0.00000 0.00880 0.00812 0.01691 1.10862 D40 1.05191 0.00004 0.00929 0.00809 0.01738 1.06929 D41 -3.11294 0.00001 0.00871 0.00828 0.01700 -3.09594 D42 -1.09867 0.00004 0.00931 0.00809 0.01740 -1.08127 D43 -0.99641 0.00002 0.00909 0.00763 0.01672 -0.97969 D44 1.12192 -0.00001 0.00850 0.00783 0.01633 1.13826 D45 3.13619 0.00002 0.00910 0.00764 0.01673 -3.13026 D46 3.03002 0.00002 0.00550 -0.00077 0.00473 3.03476 D47 -1.16041 0.00002 0.00512 -0.00048 0.00464 -1.15577 D48 0.94805 0.00002 0.00553 -0.00084 0.00469 0.95274 D49 0.89713 0.00001 0.00587 -0.00137 0.00450 0.90163 D50 2.98988 0.00001 0.00550 -0.00108 0.00441 2.99430 D51 -1.18484 0.00001 0.00590 -0.00144 0.00446 -1.18038 D52 -1.10713 -0.00000 0.00523 -0.00081 0.00442 -1.10271 D53 0.98562 -0.00000 0.00486 -0.00053 0.00433 0.98995 D54 3.09408 -0.00000 0.00526 -0.00089 0.00437 3.09845 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.055774 0.001800 NO RMS Displacement 0.016732 0.001200 NO Predicted change in Energy=-2.462030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024011 0.021571 -0.004566 2 6 0 0.040933 -0.023715 1.550326 3 6 0 1.488835 0.065247 2.065217 4 1 0 1.529278 0.011105 3.157371 5 1 0 2.095743 -0.760815 1.669908 6 1 0 1.971566 1.002711 1.774917 7 6 0 -0.666929 -1.274592 2.120820 8 6 0 -0.789901 -1.314336 3.650086 9 1 0 -1.394691 -2.172198 3.966092 10 1 0 0.181646 -1.401887 4.147309 11 1 0 -1.278190 -0.408222 4.030935 12 1 0 -1.677639 -1.340361 1.703822 13 1 0 -0.135139 -2.173553 1.773735 14 1 0 -0.502740 0.861724 1.921421 15 6 0 -1.468116 0.036529 -0.538344 16 1 0 -1.472263 0.126123 -1.630986 17 1 0 -2.023585 -0.871489 -0.286383 18 1 0 -2.025257 0.893263 -0.135998 19 6 0 0.735809 1.225488 -0.590463 20 1 0 0.615580 1.262260 -1.679543 21 1 0 0.348776 2.170013 -0.184755 22 1 0 1.808973 1.186383 -0.382393 23 1 0 0.463433 -0.893461 -0.378529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556906 0.000000 3 C 2.564100 1.539301 0.000000 4 H 3.522877 2.190657 1.094243 0.000000 5 H 2.812356 2.186289 1.098629 1.768980 0.000000 6 H 2.848074 2.198031 1.093683 1.757863 1.771009 7 C 2.571118 1.546359 2.538814 2.747868 2.845987 8 C 3.965818 2.600957 3.099628 2.716276 3.543223 9 H 4.738936 3.537361 4.115120 3.737705 4.409943 10 H 4.393927 2.943379 2.862924 2.189209 3.195662 11 H 4.247700 2.835728 3.427046 2.969988 4.133061 12 H 2.740061 2.170393 3.483231 3.771417 3.817778 13 H 2.827237 2.168574 2.781093 3.075299 2.642620 14 H 2.155102 1.103310 2.149749 2.525910 3.073760 15 C 1.539670 2.577479 3.939913 4.758501 4.267695 16 H 2.180277 3.526039 4.736424 5.652507 4.940974 17 H 2.208002 2.890407 4.329502 5.026057 4.561599 18 H 2.186803 2.820226 4.228451 4.925363 4.793736 19 C 1.539486 2.574167 2.994301 4.018778 3.302135 20 H 2.180352 3.523635 4.027237 5.078973 4.183604 21 H 2.187977 2.813844 3.285140 4.150214 3.883481 22 H 2.204399 2.885430 2.711131 3.740246 2.843547 23 H 1.102149 2.157648 2.818238 3.802217 2.622618 6 7 8 9 10 6 H 0.000000 7 C 3.502487 0.000000 8 C 4.063332 1.534717 0.000000 9 H 5.119862 2.177238 1.096157 0.000000 10 H 3.822846 2.200668 1.094897 1.763819 0.000000 11 H 4.200151 2.184669 1.097504 1.769008 1.769756 12 H 4.337250 1.095330 2.139323 2.426908 3.071052 13 H 3.811412 1.100635 2.165099 2.528419 2.515884 14 H 2.482646 2.151875 2.793919 3.765759 3.247599 15 C 4.256301 3.071171 4.452836 5.017351 5.171663 16 H 4.922249 4.084925 5.516362 6.051081 6.201526 17 H 4.870608 2.792425 4.148961 4.491202 4.980160 18 H 4.431497 3.411434 4.553463 5.159633 5.337120 19 C 2.678011 3.945773 5.173079 6.070049 5.445795 20 H 3.720129 4.745862 6.084338 6.907235 6.421697 21 H 2.799349 4.267627 5.305024 6.254919 5.617222 22 H 2.171211 4.295645 5.410049 6.360256 5.464937 23 H 3.241491 2.769427 4.240014 4.895256 4.563016 11 12 13 14 15 11 H 0.000000 12 H 2.538484 0.000000 13 H 3.085110 1.754537 0.000000 14 H 2.581499 2.505378 3.061020 0.000000 15 C 4.594800 2.639513 3.465111 2.768274 0.000000 16 H 5.690390 3.648793 4.320710 3.755087 1.096317 17 H 4.405618 2.073749 3.083129 3.192396 1.093858 18 H 4.428917 2.914593 4.077374 2.559692 1.098309 19 C 5.299294 4.203814 4.231012 2.824161 2.504721 20 H 6.243912 4.845580 4.928846 3.791834 2.673302 21 H 5.202534 4.471667 4.789198 2.621579 2.824514 22 H 5.617011 4.784683 4.440454 3.279783 3.476464 23 H 4.765719 3.019949 2.574717 3.050235 2.149721 16 17 18 19 20 16 H 0.000000 17 H 1.762709 0.000000 18 H 1.768981 1.771148 0.000000 19 C 2.677101 3.479085 2.817871 0.000000 20 H 2.377447 3.668647 3.081024 1.096314 0.000000 21 H 3.096006 3.858647 2.696016 1.098417 1.769065 22 H 3.667376 4.351156 3.853304 1.093848 1.764240 23 H 2.520935 2.488821 3.073236 2.146869 2.522483 21 22 23 21 H 0.000000 22 H 1.771656 0.000000 23 H 3.071736 2.477144 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158768 -0.173110 -0.310393 2 6 0 0.243437 0.265716 0.204590 3 6 0 0.532776 1.743776 -0.113323 4 1 0 1.528010 2.040008 0.231820 5 1 0 0.489578 1.926504 -1.195788 6 1 0 -0.183884 2.415650 0.367432 7 6 0 1.368957 -0.642358 -0.342980 8 6 0 2.762847 -0.379333 0.242890 9 1 0 3.478367 -1.129847 -0.112526 10 1 0 3.157444 0.602886 -0.037002 11 1 0 2.747065 -0.431593 1.339035 12 1 0 1.117201 -1.689925 -0.145568 13 1 0 1.407787 -0.539588 -1.438118 14 1 0 0.233086 0.153804 1.302161 15 6 0 -1.511183 -1.618587 0.085816 16 1 0 -2.525787 -1.870321 -0.244517 17 1 0 -0.835164 -2.356808 -0.355265 18 1 0 -1.479746 -1.744203 1.176465 19 6 0 -2.282011 0.763042 0.171233 20 1 0 -3.259612 0.389272 -0.155103 21 1 0 -2.301722 0.821825 1.267898 22 1 0 -2.176132 1.780244 -0.216832 23 1 0 -1.132825 -0.122783 -1.411087 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7490801 1.6388729 1.2346383 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2491872318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.31D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001156 0.000120 -0.000995 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.393633641 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029127 0.000019413 0.000121456 2 6 0.000032168 -0.000036688 -0.000041525 3 6 -0.000106496 -0.000059038 -0.000006687 4 1 -0.000042575 -0.000050293 0.000086156 5 1 -0.000006713 0.000004593 -0.000000548 6 1 -0.000003778 -0.000011365 0.000033107 7 6 0.000036231 0.000077190 -0.000046607 8 6 0.000035980 0.000071383 -0.000049218 9 1 0.000007410 -0.000014775 -0.000019505 10 1 0.000068264 0.000046404 0.000018316 11 1 0.000006321 -0.000014076 -0.000016452 12 1 -0.000013904 -0.000033102 -0.000024342 13 1 0.000005331 0.000032291 -0.000004721 14 1 0.000014531 -0.000010085 0.000019824 15 6 0.000028869 -0.000005645 -0.000008940 16 1 0.000013459 -0.000010986 0.000004781 17 1 -0.000051009 0.000010646 0.000000979 18 1 0.000021067 0.000005719 0.000006337 19 6 -0.000015197 -0.000032966 -0.000044170 20 1 -0.000007730 -0.000008970 0.000004490 21 1 -0.000005540 -0.000006121 0.000006145 22 1 0.000007829 0.000035025 -0.000035731 23 1 0.000004608 -0.000008553 -0.000003148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121456 RMS 0.000035910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262665 RMS 0.000063590 Search for a local minimum. Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.92D-06 DEPred=-2.46D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 1.3234D+00 2.4919D-01 Trust test= 1.59D+00 RLast= 8.31D-02 DXMaxT set to 7.87D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00021 0.00235 0.00237 0.00288 0.00311 Eigenvalues --- 0.00378 0.03277 0.03429 0.03610 0.04566 Eigenvalues --- 0.04640 0.05022 0.05118 0.05221 0.05280 Eigenvalues --- 0.05302 0.05355 0.05421 0.05458 0.05477 Eigenvalues --- 0.05527 0.05583 0.08797 0.12421 0.14102 Eigenvalues --- 0.15698 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16012 0.16040 0.16183 Eigenvalues --- 0.16461 0.16774 0.18274 0.20297 0.24152 Eigenvalues --- 0.26839 0.28466 0.28542 0.29218 0.30466 Eigenvalues --- 0.31086 0.33798 0.34375 0.34805 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34857 0.34928 Eigenvalues --- 0.35122 0.36333 0.47748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.10169181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42598 1.44283 -0.77381 -0.94343 -0.21259 RFO-DIIS coefs: 0.06102 Iteration 1 RMS(Cart)= 0.02084915 RMS(Int)= 0.00018420 Iteration 2 RMS(Cart)= 0.00023515 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94213 -0.00005 0.00314 -0.00218 0.00096 2.94309 R2 2.90955 -0.00001 0.00096 -0.00103 -0.00008 2.90948 R3 2.90921 0.00001 0.00070 -0.00086 -0.00016 2.90904 R4 2.08276 0.00001 -0.00027 0.00022 -0.00005 2.08271 R5 2.90886 -0.00012 0.00188 -0.00161 0.00028 2.90913 R6 2.92219 -0.00025 0.00219 -0.00186 0.00034 2.92253 R7 2.08495 -0.00001 -0.00019 0.00011 -0.00008 2.08487 R8 2.06782 0.00009 -0.00034 0.00036 0.00002 2.06784 R9 2.07611 -0.00001 -0.00006 0.00005 -0.00001 2.07610 R10 2.06676 -0.00002 -0.00016 0.00020 0.00003 2.06680 R11 2.90019 -0.00008 0.00157 -0.00150 0.00007 2.90027 R12 2.06987 0.00002 -0.00035 0.00028 -0.00007 2.06980 R13 2.07990 -0.00002 -0.00016 0.00006 -0.00010 2.07980 R14 2.07144 0.00000 -0.00014 0.00014 0.00001 2.07144 R15 2.06906 0.00007 -0.00022 0.00027 0.00005 2.06911 R16 2.07398 -0.00002 0.00001 -0.00004 -0.00003 2.07395 R17 2.07174 -0.00001 0.00001 0.00005 0.00007 2.07180 R18 2.06709 0.00002 -0.00019 0.00017 -0.00003 2.06707 R19 2.07550 -0.00000 -0.00020 0.00013 -0.00007 2.07543 R20 2.07173 -0.00000 -0.00007 0.00011 0.00005 2.07178 R21 2.07571 -0.00000 -0.00007 0.00009 0.00002 2.07572 R22 2.06707 -0.00000 -0.00020 0.00015 -0.00005 2.06703 A1 1.96670 -0.00003 -0.00163 0.00023 -0.00140 1.96530 A2 1.96302 0.00013 0.00113 -0.00003 0.00109 1.96411 A3 1.87158 -0.00003 0.00073 -0.00047 0.00026 1.87183 A4 1.90010 -0.00010 -0.00015 0.00006 -0.00009 1.90001 A5 1.88100 0.00004 0.00048 0.00009 0.00056 1.88156 A6 1.87742 -0.00001 -0.00051 0.00011 -0.00039 1.87703 A7 1.95155 0.00023 0.00077 0.00047 0.00124 1.95279 A8 1.95291 -0.00001 -0.00054 -0.00005 -0.00059 1.95233 A9 1.86713 -0.00005 -0.00032 0.00013 -0.00019 1.86694 A10 1.93256 -0.00024 -0.00088 -0.00026 -0.00114 1.93142 A11 1.88033 -0.00001 0.00032 -0.00036 -0.00004 1.88029 A12 1.87499 0.00007 0.00071 0.00005 0.00076 1.87575 A13 1.94525 -0.00008 0.00050 -0.00069 -0.00020 1.94505 A14 1.93457 -0.00000 -0.00011 0.00022 0.00011 1.93469 A15 1.95619 0.00004 -0.00077 0.00054 -0.00023 1.95596 A16 1.87707 0.00002 0.00004 -0.00022 -0.00019 1.87689 A17 1.86609 0.00002 -0.00008 0.00033 0.00025 1.86635 A18 1.88091 -0.00000 0.00046 -0.00019 0.00027 1.88117 A19 2.01003 -0.00026 0.00065 -0.00115 -0.00051 2.00952 A20 1.90764 0.00011 -0.00011 0.00113 0.00103 1.90867 A21 1.89988 0.00004 -0.00063 -0.00000 -0.00063 1.89925 A22 1.87954 0.00009 -0.00065 0.00070 0.00005 1.87959 A23 1.90900 0.00008 0.00008 0.00006 0.00014 1.90914 A24 1.85120 -0.00005 0.00069 -0.00071 -0.00002 1.85118 A25 1.93022 -0.00002 0.00026 -0.00002 0.00024 1.93046 A26 1.96436 -0.00001 -0.00007 0.00003 -0.00003 1.96433 A27 1.93912 -0.00001 -0.00022 0.00007 -0.00015 1.93897 A28 1.87138 0.00003 -0.00044 0.00032 -0.00013 1.87126 A29 1.87614 0.00002 0.00002 0.00004 0.00006 1.87620 A30 1.87886 -0.00000 0.00044 -0.00044 0.00000 1.87886 A31 1.92822 -0.00002 0.00063 -0.00027 0.00036 1.92858 A32 1.96966 0.00008 -0.00008 0.00045 0.00037 1.97003 A33 1.93517 -0.00004 -0.00061 0.00010 -0.00051 1.93466 A34 1.87076 -0.00001 -0.00033 0.00013 -0.00021 1.87055 A35 1.87490 0.00002 0.00020 -0.00016 0.00003 1.87493 A36 1.88131 -0.00002 0.00022 -0.00028 -0.00007 1.88124 A37 1.92855 -0.00003 -0.00049 0.00023 -0.00026 1.92829 A38 1.93691 -0.00002 0.00053 0.00007 0.00061 1.93751 A39 1.96478 0.00008 -0.00121 0.00032 -0.00089 1.96389 A40 1.87490 0.00001 0.00011 -0.00022 -0.00010 1.87479 A41 1.87314 -0.00002 0.00042 -0.00003 0.00039 1.87353 A42 1.88197 -0.00002 0.00071 -0.00042 0.00028 1.88225 D1 -3.06923 -0.00006 0.02438 -0.00020 0.02418 -3.04505 D2 1.03456 0.00009 0.02536 -0.00018 0.02518 1.05974 D3 -1.01448 0.00004 0.02499 -0.00030 0.02470 -0.98978 D4 -0.91344 -0.00011 0.02379 0.00004 0.02383 -0.88961 D5 -3.09283 0.00004 0.02477 0.00006 0.02483 -3.06800 D6 1.14132 -0.00001 0.02440 -0.00006 0.02434 1.16566 D7 1.14701 -0.00007 0.02427 -0.00014 0.02413 1.17114 D8 -1.03239 0.00008 0.02525 -0.00012 0.02514 -1.00725 D9 -3.08142 0.00003 0.02489 -0.00024 0.02465 -3.05677 D10 3.08535 0.00003 0.00840 -0.00010 0.00831 3.09366 D11 -1.10380 0.00005 0.00836 0.00018 0.00855 -1.09525 D12 1.00872 0.00005 0.00815 0.00021 0.00836 1.01708 D13 0.89502 -0.00004 0.00823 -0.00027 0.00796 0.90298 D14 2.98906 -0.00003 0.00819 0.00001 0.00820 2.99725 D15 -1.18161 -0.00003 0.00797 0.00004 0.00801 -1.17360 D16 -1.13641 -0.00000 0.00865 -0.00049 0.00816 -1.12824 D17 0.95763 0.00002 0.00861 -0.00021 0.00841 0.96603 D18 3.07015 0.00002 0.00839 -0.00018 0.00821 3.07836 D19 -3.07820 0.00003 0.00560 -0.00015 0.00545 -3.07275 D20 -1.00024 0.00001 0.00577 -0.00023 0.00555 -0.99470 D21 1.11097 0.00002 0.00622 -0.00049 0.00573 1.11670 D22 -0.88573 0.00001 0.00417 0.00018 0.00435 -0.88138 D23 1.19223 -0.00001 0.00435 0.00010 0.00445 1.19667 D24 -2.97974 0.00000 0.00479 -0.00016 0.00463 -2.97511 D25 1.14799 -0.00000 0.00438 0.00038 0.00476 1.15275 D26 -3.05724 -0.00002 0.00455 0.00030 0.00485 -3.05239 D27 -0.94602 -0.00000 0.00500 0.00004 0.00504 -0.94099 D28 -3.12010 0.00006 0.01223 0.00037 0.01260 -3.10750 D29 -1.03001 0.00003 0.01253 -0.00022 0.01231 -1.01770 D30 1.07229 0.00005 0.01251 0.00006 0.01257 1.08487 D31 -0.92944 0.00003 0.01143 0.00046 0.01189 -0.91755 D32 1.16065 0.00000 0.01173 -0.00013 0.01160 1.17225 D33 -3.02023 0.00003 0.01172 0.00015 0.01186 -3.00837 D34 1.11626 -0.00001 0.01199 0.00017 0.01215 1.12841 D35 -3.07683 -0.00004 0.01229 -0.00043 0.01186 -3.06497 D36 -0.97453 -0.00002 0.01227 -0.00015 0.01213 -0.96240 D37 -3.02400 0.00002 0.01863 -0.00038 0.01825 -3.00576 D38 -0.90605 0.00004 0.01815 0.00059 0.01874 -0.88732 D39 1.10862 0.00006 0.01856 0.00037 0.01892 1.12754 D40 1.06929 -0.00010 0.01869 -0.00076 0.01793 1.08722 D41 -3.09594 -0.00008 0.01821 0.00021 0.01842 -3.07752 D42 -1.08127 -0.00005 0.01862 -0.00001 0.01861 -1.06267 D43 -0.97969 0.00000 0.01837 -0.00022 0.01816 -0.96153 D44 1.13826 0.00002 0.01789 0.00076 0.01865 1.15691 D45 -3.13026 0.00005 0.01830 0.00053 0.01884 -3.11142 D46 3.03476 0.00005 0.00640 0.00092 0.00732 3.04207 D47 -1.15577 0.00006 0.00597 0.00133 0.00730 -1.14847 D48 0.95274 0.00004 0.00634 0.00083 0.00717 0.95991 D49 0.90163 0.00001 0.00660 -0.00030 0.00629 0.90793 D50 2.99430 0.00003 0.00617 0.00011 0.00628 3.00057 D51 -1.18038 0.00001 0.00654 -0.00039 0.00615 -1.17423 D52 -1.10271 -0.00003 0.00610 0.00012 0.00622 -1.09649 D53 0.98995 -0.00001 0.00567 0.00054 0.00620 0.99615 D54 3.09845 -0.00003 0.00604 0.00004 0.00608 3.10453 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.065206 0.001800 NO RMS Displacement 0.020860 0.001200 NO Predicted change in Energy=-3.716971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029526 0.019162 -0.004611 2 6 0 0.039225 -0.026753 1.550609 3 6 0 1.486755 0.076417 2.064330 4 1 0 1.529703 0.008903 3.155655 5 1 0 2.104762 -0.735856 1.657815 6 1 0 1.955285 1.024419 1.785127 7 6 0 -0.653687 -1.286372 2.120705 8 6 0 -0.795546 -1.317273 3.648578 9 1 0 -1.382674 -2.187531 3.964010 10 1 0 0.171370 -1.376471 4.158901 11 1 0 -1.311202 -0.420690 4.015612 12 1 0 -1.657483 -1.374277 1.691362 13 1 0 -0.100634 -2.177497 1.787076 14 1 0 -0.513114 0.852528 1.923412 15 6 0 -1.475496 0.054142 -0.532252 16 1 0 -1.483391 0.135099 -1.625582 17 1 0 -2.045384 -0.842109 -0.270608 18 1 0 -2.015907 0.923448 -0.134173 19 6 0 0.744478 1.211968 -0.594427 20 1 0 0.616322 1.252215 -1.682504 21 1 0 0.375903 2.162080 -0.184576 22 1 0 1.818344 1.154765 -0.394452 23 1 0 0.444006 -0.902530 -0.380008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557416 0.000000 3 C 2.565717 1.539447 0.000000 4 H 3.524001 2.190655 1.094255 0.000000 5 H 2.808718 2.186496 1.098624 1.768865 0.000000 6 H 2.855377 2.198010 1.093701 1.758050 1.771191 7 C 2.571179 1.546537 2.538083 2.741542 2.850680 8 C 3.964673 2.600723 3.108233 2.721856 3.565525 9 H 4.738192 3.537692 4.119208 3.736268 4.425846 10 H 4.395791 2.939793 2.868509 2.184223 3.225496 11 H 4.242447 2.838147 3.447199 2.999136 4.162613 12 H 2.732808 2.171279 3.482794 3.770344 3.816176 13 H 2.835579 2.168220 2.770704 3.051451 2.637956 14 H 2.155373 1.103266 2.149810 2.530460 3.073562 15 C 1.539629 2.576671 3.939247 4.757513 4.270683 16 H 2.180530 3.526010 4.737158 5.652866 4.941063 17 H 2.208218 2.885694 4.332624 5.024415 4.577534 18 H 2.186374 2.822223 4.221317 4.922470 4.790034 19 C 1.539400 2.575460 2.984869 4.015852 3.273681 20 H 2.180107 3.524461 4.022303 5.078177 4.162405 21 H 2.188346 2.813398 3.262141 4.138185 3.844658 22 H 2.203677 2.888686 2.705253 3.741600 2.805046 23 H 1.102121 2.158267 2.832041 3.809247 2.634125 6 7 8 9 10 6 H 0.000000 7 C 3.501300 0.000000 8 C 4.064855 1.534756 0.000000 9 H 5.119192 2.177449 1.096159 0.000000 10 H 3.818563 2.200700 1.094924 1.763761 0.000000 11 H 4.211097 2.184583 1.097486 1.769038 1.769765 12 H 4.337583 1.095294 2.139364 2.429368 3.071392 13 H 3.805137 1.100581 2.165196 2.526414 2.518170 14 H 2.478238 2.152575 2.786396 3.763260 3.230226 15 C 4.252286 3.083914 4.452241 5.024946 5.173561 16 H 4.924258 4.091901 5.513554 6.053784 6.203492 17 H 4.869838 2.802243 4.141002 4.492364 4.981976 18 H 4.411833 3.438520 4.562819 5.184041 5.338941 19 C 2.676473 3.945695 5.174150 6.071303 5.442664 20 H 3.724135 4.745709 6.084084 6.907313 6.421058 21 H 2.769197 4.273897 5.307661 6.262785 5.606154 22 H 2.187763 4.289067 5.411976 6.357173 5.463762 23 H 3.268778 2.757867 4.235328 4.884514 4.571722 11 12 13 14 15 11 H 0.000000 12 H 2.536015 0.000000 13 H 3.085160 1.754452 0.000000 14 H 2.575913 2.514376 3.061009 0.000000 15 C 4.575535 2.649143 3.499963 2.755700 0.000000 16 H 5.671121 3.648376 4.348144 3.748533 1.096352 17 H 4.369015 2.069540 3.130396 3.167549 1.093845 18 H 4.418601 2.956448 4.120112 2.548936 1.098273 19 C 5.305078 4.205106 4.227794 2.837297 2.504538 20 H 6.243596 4.842688 4.931018 3.799739 2.670985 21 H 5.211392 4.489947 4.790243 2.636076 2.827005 22 H 5.632475 4.777870 4.421030 3.301445 3.475592 23 H 4.757562 2.988206 2.572630 3.049927 2.150090 16 17 18 19 20 16 H 0.000000 17 H 1.762591 0.000000 18 H 1.769002 1.771065 0.000000 19 C 2.680732 3.479572 2.813326 0.000000 20 H 2.379072 3.669377 3.071489 1.096337 0.000000 21 H 3.105177 3.859428 2.693976 1.098425 1.769024 22 H 3.668358 4.351004 3.850030 1.093824 1.764492 23 H 2.518529 2.492525 3.073402 2.146477 2.523711 21 22 23 21 H 0.000000 22 H 1.771825 0.000000 23 H 3.071591 2.474162 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156993 -0.179515 -0.311025 2 6 0 0.244496 0.263108 0.204199 3 6 0 0.524379 1.746639 -0.096964 4 1 0 1.523926 2.041012 0.237166 5 1 0 0.464302 1.944693 -1.175917 6 1 0 -0.187024 2.409028 0.404363 7 6 0 1.373841 -0.630636 -0.359342 8 6 0 2.763613 -0.382136 0.242534 9 1 0 3.483829 -1.118364 -0.132728 10 1 0 3.156375 0.609899 -0.003362 11 1 0 2.741784 -0.469671 1.336306 12 1 0 1.121776 -1.683234 -0.191505 13 1 0 1.419627 -0.498762 -1.451034 14 1 0 0.238834 0.138005 1.300335 15 6 0 -1.510545 -1.620554 0.099907 16 1 0 -2.521043 -1.879136 -0.237756 17 1 0 -0.828400 -2.363109 -0.324106 18 1 0 -1.490341 -1.731587 1.192366 19 6 0 -2.281817 0.761590 0.156782 20 1 0 -3.258589 0.381548 -0.164840 21 1 0 -2.302617 0.836311 1.252465 22 1 0 -2.176624 1.773008 -0.246231 23 1 0 -1.127654 -0.140618 -1.412069 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7455494 1.6382374 1.2344614 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2041118664 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.31D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001275 0.000104 -0.000802 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.393636785 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064333 0.000047948 0.000311681 2 6 0.000075980 -0.000093094 -0.000151535 3 6 -0.000166634 -0.000065394 -0.000077200 4 1 -0.000043370 -0.000034570 0.000093039 5 1 -0.000009113 0.000008182 0.000013314 6 1 0.000026194 -0.000009171 -0.000006012 7 6 0.000085937 0.000149922 -0.000051182 8 6 0.000018213 0.000065927 -0.000080339 9 1 0.000001959 -0.000014705 -0.000022382 10 1 0.000065769 0.000054814 0.000022817 11 1 0.000018546 -0.000018520 -0.000018922 12 1 -0.000052912 -0.000051798 -0.000075913 13 1 -0.000007053 0.000028917 -0.000015053 14 1 0.000025002 -0.000013914 0.000027895 15 6 0.000036189 -0.000024388 -0.000025221 16 1 0.000025249 -0.000015345 0.000020539 17 1 -0.000084974 -0.000005510 0.000049139 18 1 0.000018166 0.000004746 0.000005342 19 6 -0.000032311 -0.000045200 -0.000038039 20 1 0.000017072 -0.000011888 0.000012772 21 1 -0.000009343 -0.000016487 0.000005590 22 1 0.000045770 0.000080930 -0.000013643 23 1 0.000009994 -0.000021400 0.000013312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311681 RMS 0.000064607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339521 RMS 0.000069326 Search for a local minimum. Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -3.14D-06 DEPred=-3.72D-06 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.3234D+00 3.1561D-01 Trust test= 8.46D-01 RLast= 1.05D-01 DXMaxT set to 7.87D-01 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00021 0.00234 0.00237 0.00291 0.00359 Eigenvalues --- 0.00418 0.03302 0.03372 0.03622 0.04569 Eigenvalues --- 0.04641 0.04995 0.05117 0.05222 0.05283 Eigenvalues --- 0.05310 0.05357 0.05453 0.05470 0.05487 Eigenvalues --- 0.05524 0.05564 0.08810 0.12420 0.14100 Eigenvalues --- 0.15774 0.15943 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16018 0.16044 0.16115 Eigenvalues --- 0.16597 0.16725 0.18266 0.20636 0.23883 Eigenvalues --- 0.26578 0.28359 0.28539 0.28864 0.29967 Eigenvalues --- 0.31243 0.33673 0.33930 0.34802 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34830 0.34905 Eigenvalues --- 0.35115 0.36174 0.41407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-4.07605215D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.24903 -0.35467 -2.00000 1.07456 0.81096 RFO-DIIS coefs: 0.22012 0.00000 Iteration 1 RMS(Cart)= 0.01931896 RMS(Int)= 0.00020360 Iteration 2 RMS(Cart)= 0.00025045 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94309 -0.00034 -0.00222 0.00185 -0.00037 2.94272 R2 2.90948 -0.00001 -0.00053 0.00043 -0.00010 2.90938 R3 2.90904 0.00003 -0.00032 0.00023 -0.00010 2.90895 R4 2.08271 0.00002 0.00005 0.00001 0.00006 2.08277 R5 2.90913 -0.00018 -0.00127 0.00092 -0.00035 2.90878 R6 2.92253 -0.00032 -0.00153 0.00105 -0.00049 2.92204 R7 2.08487 -0.00001 -0.00007 -0.00001 -0.00007 2.08480 R8 2.06784 0.00009 0.00025 -0.00001 0.00025 2.06809 R9 2.07610 -0.00002 -0.00005 -0.00002 -0.00006 2.07604 R10 2.06680 0.00000 0.00011 -0.00003 0.00008 2.06687 R11 2.90027 -0.00011 -0.00101 0.00083 -0.00018 2.90009 R12 2.06980 0.00008 0.00025 -0.00009 0.00015 2.06996 R13 2.07980 -0.00002 -0.00006 -0.00005 -0.00011 2.07969 R14 2.07144 0.00000 0.00010 -0.00007 0.00002 2.07146 R15 2.06911 0.00007 0.00012 0.00007 0.00019 2.06929 R16 2.07395 -0.00003 -0.00011 -0.00002 -0.00012 2.07383 R17 2.07180 -0.00002 -0.00002 0.00002 0.00000 2.07181 R18 2.06707 0.00006 0.00013 -0.00001 0.00011 2.06718 R19 2.07543 -0.00000 0.00006 -0.00012 -0.00006 2.07538 R20 2.07178 -0.00002 0.00005 -0.00004 0.00001 2.07179 R21 2.07572 -0.00001 -0.00003 -0.00000 -0.00003 2.07569 R22 2.06703 0.00004 0.00011 0.00000 0.00011 2.06714 A1 1.96530 -0.00006 0.00080 -0.00161 -0.00081 1.96449 A2 1.96411 0.00010 -0.00039 0.00200 0.00161 1.96573 A3 1.87183 -0.00004 -0.00067 0.00037 -0.00029 1.87154 A4 1.90001 -0.00004 -0.00036 -0.00059 -0.00096 1.89905 A5 1.88156 0.00003 -0.00003 0.00060 0.00057 1.88213 A6 1.87703 0.00000 0.00066 -0.00077 -0.00010 1.87692 A7 1.95279 0.00019 -0.00040 0.00189 0.00149 1.95428 A8 1.95233 -0.00008 -0.00033 -0.00065 -0.00098 1.95134 A9 1.86694 -0.00002 0.00036 0.00009 0.00045 1.86740 A10 1.93142 -0.00013 0.00035 -0.00240 -0.00205 1.92938 A11 1.88029 -0.00002 0.00012 -0.00002 0.00010 1.88039 A12 1.87575 0.00007 -0.00007 0.00119 0.00112 1.87687 A13 1.94505 -0.00008 -0.00057 0.00010 -0.00047 1.94458 A14 1.93469 0.00000 -0.00025 0.00028 0.00003 1.93471 A15 1.95596 0.00005 0.00055 -0.00025 0.00030 1.95626 A16 1.87689 0.00002 0.00018 -0.00047 -0.00029 1.87660 A17 1.86635 0.00003 0.00020 0.00021 0.00041 1.86675 A18 1.88117 -0.00002 -0.00009 0.00011 0.00002 1.88120 A19 2.00952 -0.00024 -0.00061 -0.00035 -0.00096 2.00856 A20 1.90867 0.00009 0.00028 0.00141 0.00169 1.91036 A21 1.89925 0.00003 0.00007 -0.00107 -0.00100 1.89825 A22 1.87959 0.00009 0.00028 0.00015 0.00043 1.88001 A23 1.90914 0.00009 0.00000 0.00033 0.00033 1.90947 A24 1.85118 -0.00005 0.00003 -0.00046 -0.00044 1.85074 A25 1.93046 -0.00002 -0.00057 0.00084 0.00027 1.93074 A26 1.96433 -0.00001 0.00001 -0.00001 0.00000 1.96433 A27 1.93897 -0.00001 -0.00011 -0.00021 -0.00032 1.93864 A28 1.87126 0.00003 0.00057 -0.00041 0.00015 1.87141 A29 1.87620 0.00002 0.00023 -0.00005 0.00019 1.87639 A30 1.87886 -0.00001 -0.00009 -0.00019 -0.00028 1.87858 A31 1.92858 -0.00004 -0.00067 0.00074 0.00007 1.92866 A32 1.97003 0.00007 0.00031 0.00082 0.00112 1.97115 A33 1.93466 -0.00004 -0.00006 -0.00093 -0.00099 1.93367 A34 1.87055 0.00000 0.00038 -0.00026 0.00012 1.87068 A35 1.87493 0.00003 0.00007 0.00000 0.00007 1.87500 A36 1.88124 -0.00003 -0.00001 -0.00040 -0.00041 1.88083 A37 1.92829 -0.00002 0.00002 -0.00022 -0.00021 1.92809 A38 1.93751 -0.00005 -0.00066 0.00053 -0.00013 1.93739 A39 1.96389 0.00013 0.00105 -0.00070 0.00035 1.96424 A40 1.87479 0.00002 0.00008 -0.00019 -0.00012 1.87468 A41 1.87353 -0.00004 -0.00019 0.00041 0.00022 1.87375 A42 1.88225 -0.00004 -0.00033 0.00020 -0.00013 1.88212 D1 -3.04505 -0.00006 -0.01589 0.03381 0.01792 -3.02713 D2 1.05974 0.00003 -0.01579 0.03603 0.02024 1.07998 D3 -0.98978 0.00001 -0.01575 0.03490 0.01915 -0.97063 D4 -0.88961 -0.00008 -0.01606 0.03333 0.01727 -0.87234 D5 -3.06800 0.00001 -0.01596 0.03555 0.01959 -3.04842 D6 1.16566 -0.00001 -0.01592 0.03442 0.01850 1.18416 D7 1.17114 -0.00005 -0.01589 0.03377 0.01788 1.18902 D8 -1.00725 0.00005 -0.01580 0.03599 0.02020 -0.98706 D9 -3.05677 0.00002 -0.01575 0.03486 0.01911 -3.03767 D10 3.09366 0.00004 -0.00086 0.01595 0.01509 3.10875 D11 -1.09525 0.00007 -0.00064 0.01669 0.01605 -1.07920 D12 1.01708 0.00006 -0.00048 0.01607 0.01559 1.03266 D13 0.90298 -0.00002 -0.00066 0.01495 0.01430 0.91727 D14 2.99725 0.00001 -0.00043 0.01569 0.01526 3.01252 D15 -1.17360 -0.00000 -0.00028 0.01507 0.01479 -1.15881 D16 -1.12824 -0.00002 -0.00124 0.01585 0.01462 -1.11363 D17 0.96603 0.00001 -0.00101 0.01659 0.01558 0.98162 D18 3.07836 -0.00000 -0.00085 0.01597 0.01512 3.09348 D19 -3.07275 0.00002 -0.00556 0.00314 -0.00242 -3.07517 D20 -0.99470 -0.00000 -0.00588 0.00309 -0.00278 -0.99748 D21 1.11670 -0.00000 -0.00604 0.00325 -0.00279 1.11391 D22 -0.88138 -0.00001 -0.00508 0.00204 -0.00304 -0.88442 D23 1.19667 -0.00003 -0.00539 0.00199 -0.00340 1.19327 D24 -2.97511 -0.00003 -0.00556 0.00214 -0.00341 -2.97852 D25 1.15275 0.00001 -0.00494 0.00202 -0.00293 1.14982 D26 -3.05239 -0.00001 -0.00526 0.00197 -0.00328 -3.05567 D27 -0.94099 -0.00001 -0.00542 0.00212 -0.00330 -0.94428 D28 -3.10750 0.00006 -0.00825 0.01431 0.00606 -3.10144 D29 -1.01770 0.00004 -0.00858 0.01398 0.00540 -1.01230 D30 1.08487 0.00005 -0.00849 0.01415 0.00566 1.09052 D31 -0.91755 -0.00001 -0.00872 0.01305 0.00433 -0.91323 D32 1.17225 -0.00004 -0.00904 0.01271 0.00367 1.17592 D33 -3.00837 -0.00002 -0.00896 0.01288 0.00393 -3.00445 D34 1.12841 -0.00001 -0.00854 0.01314 0.00460 1.13301 D35 -3.06497 -0.00004 -0.00886 0.01280 0.00394 -3.06103 D36 -0.96240 -0.00003 -0.00878 0.01297 0.00420 -0.95821 D37 -3.00576 0.00002 -0.00986 0.03074 0.02088 -2.98488 D38 -0.88732 0.00005 -0.00971 0.03177 0.02206 -0.86526 D39 1.12754 0.00005 -0.00949 0.03139 0.02191 1.14944 D40 1.08722 -0.00006 -0.00936 0.03057 0.02121 1.10843 D41 -3.07752 -0.00003 -0.00921 0.03160 0.02239 -3.05513 D42 -1.06267 -0.00003 -0.00898 0.03122 0.02224 -1.04043 D43 -0.96153 -0.00001 -0.00965 0.03121 0.02156 -0.93997 D44 1.15691 0.00002 -0.00950 0.03224 0.02274 1.17965 D45 -3.11142 0.00003 -0.00928 0.03187 0.02259 -3.08883 D46 3.04207 0.00004 -0.00008 0.01207 0.01198 3.05405 D47 -1.14847 0.00006 0.00025 0.01212 0.01237 -1.13610 D48 0.95991 0.00003 0.00007 0.01171 0.01178 0.97169 D49 0.90793 0.00001 -0.00024 0.01036 0.01012 0.91805 D50 3.00057 0.00003 0.00009 0.01042 0.01051 3.01108 D51 -1.17423 0.00000 -0.00009 0.01001 0.00992 -1.16431 D52 -1.09649 -0.00002 -0.00042 0.01066 0.01023 -1.08626 D53 0.99615 -0.00000 -0.00009 0.01071 0.01062 1.00678 D54 3.10453 -0.00003 -0.00027 0.01031 0.01003 3.11457 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.071504 0.001800 NO RMS Displacement 0.019333 0.001200 NO Predicted change in Energy=-8.069825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034160 0.018215 -0.003561 2 6 0 0.039789 -0.029744 1.551162 3 6 0 1.487288 0.082073 2.062603 4 1 0 1.532621 0.006751 3.153453 5 1 0 2.111254 -0.722149 1.649328 6 1 0 1.947476 1.035913 1.789310 7 6 0 -0.640272 -1.296741 2.119682 8 6 0 -0.803114 -1.318641 3.645520 9 1 0 -1.369763 -2.202481 3.960684 10 1 0 0.157756 -1.345513 4.170004 11 1 0 -1.349040 -0.433856 3.996880 12 1 0 -1.636006 -1.406375 1.676577 13 1 0 -0.066483 -2.179939 1.800493 14 1 0 -0.518174 0.844364 1.927622 15 6 0 -1.481954 0.069853 -0.524641 16 1 0 -1.494106 0.136360 -1.618908 17 1 0 -2.066358 -0.812516 -0.248016 18 1 0 -2.005027 0.953663 -0.135528 19 6 0 0.749586 1.202509 -0.597513 20 1 0 0.618729 1.241941 -1.685304 21 1 0 0.390902 2.156746 -0.188516 22 1 0 1.823462 1.135885 -0.400199 23 1 0 0.427705 -0.908533 -0.381131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557219 0.000000 3 C 2.566694 1.539262 0.000000 4 H 3.524439 2.190255 1.094387 0.000000 5 H 2.807665 2.186328 1.098591 1.768757 0.000000 6 H 2.859542 2.198092 1.093743 1.758455 1.771214 7 C 2.569949 1.546279 2.535922 2.736647 2.849963 8 C 3.961599 2.599630 3.116659 2.730284 3.582475 9 H 4.736091 3.537431 4.121242 3.735794 4.432971 10 H 4.394909 2.933172 2.871723 2.179965 3.249391 11 H 4.235187 2.841424 3.471652 3.034712 4.191390 12 H 2.723643 2.172356 3.481301 3.770714 3.809313 13 H 2.843859 2.167210 2.756738 3.028076 2.624984 14 H 2.155518 1.103226 2.149694 2.531801 3.073321 15 C 1.539577 2.575767 3.938321 4.756050 4.273704 16 H 2.180538 3.525588 4.737635 5.652725 4.941359 17 H 2.209005 2.878477 4.332165 5.019346 4.589175 18 H 2.185588 2.827239 4.217548 4.922294 4.789344 19 C 1.539347 2.576638 2.979228 4.014066 3.256799 20 H 2.179915 3.525204 4.018270 5.076855 4.147897 21 H 2.188196 2.816113 3.251748 4.134580 3.824306 22 H 2.203922 2.889289 2.699801 3.740050 2.781308 23 H 1.102152 2.157894 2.841804 3.814691 2.644209 6 7 8 9 10 6 H 0.000000 7 C 3.499552 0.000000 8 C 4.068806 1.534659 0.000000 9 H 5.119193 2.177570 1.096172 0.000000 10 H 3.813396 2.200693 1.095023 1.763951 0.000000 11 H 4.230911 2.184215 1.097422 1.769117 1.769612 12 H 4.338067 1.095375 2.139659 2.433478 3.072208 13 H 3.794451 1.100525 2.165314 2.522989 2.522128 14 H 2.476944 2.153166 2.776861 3.760560 3.206356 15 C 4.248368 3.093291 4.447356 5.029337 5.170261 16 H 4.926422 4.093881 5.505334 6.051238 6.199685 17 H 4.866031 2.806098 4.124509 4.486692 4.974904 18 H 4.397049 3.465954 4.572120 5.209967 5.338674 19 C 2.675746 3.944757 5.174012 6.071471 5.438005 20 H 3.725716 4.744250 6.082426 6.906180 6.418103 21 H 2.755174 4.279914 5.310726 6.270459 5.596147 22 H 2.195296 4.282226 5.412157 6.352848 5.460647 23 H 3.286547 2.746879 4.230487 4.874069 4.580028 11 12 13 14 15 11 H 0.000000 12 H 2.532182 0.000000 13 H 3.085106 1.754184 0.000000 14 H 2.570217 2.525548 3.060489 0.000000 15 C 4.551432 2.654871 3.531483 2.746330 0.000000 16 H 5.646527 3.641482 4.369858 3.745876 1.096354 17 H 4.321698 2.059595 3.172655 3.142535 1.093904 18 H 4.408210 2.998279 4.162402 2.545439 1.098241 19 C 5.309460 4.203429 4.225797 2.848120 2.503595 20 H 6.242405 4.837319 4.932500 3.808392 2.670917 21 H 5.220742 4.503638 4.792932 2.650812 2.824126 22 H 5.644746 4.769068 4.405636 3.314663 3.475296 23 H 4.748592 2.956504 2.572971 3.049209 2.150495 16 17 18 19 20 16 H 0.000000 17 H 1.762720 0.000000 18 H 1.769023 1.770820 0.000000 19 C 2.685904 3.480233 2.804148 0.000000 20 H 2.385538 3.673729 3.060883 1.096343 0.000000 21 H 3.111468 3.854631 2.681546 1.098409 1.768940 22 H 3.672950 4.353175 3.841950 1.093883 1.764688 23 H 2.513415 2.499458 3.073480 2.146375 2.522280 21 22 23 21 H 0.000000 22 H 1.771777 0.000000 23 H 3.071545 2.475510 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154741 -0.184334 -0.311284 2 6 0 0.245447 0.262338 0.203388 3 6 0 0.517267 1.749802 -0.084523 4 1 0 1.518790 2.043950 0.244278 5 1 0 0.447816 1.958817 -1.160809 6 1 0 -0.192318 2.404506 0.429408 7 6 0 1.377556 -0.618012 -0.374793 8 6 0 2.762426 -0.386650 0.244711 9 1 0 3.488158 -1.105684 -0.152652 10 1 0 3.152605 0.615485 0.038407 11 1 0 2.733694 -0.514440 1.334288 12 1 0 1.123724 -1.674811 -0.238443 13 1 0 1.431672 -0.456106 -1.461998 14 1 0 0.244943 0.126521 1.298222 15 6 0 -1.507656 -1.622468 0.110046 16 1 0 -2.511395 -1.889984 -0.240575 17 1 0 -0.815279 -2.367028 -0.293527 18 1 0 -1.504427 -1.720118 1.203933 19 6 0 -2.282450 0.757935 0.146965 20 1 0 -3.257378 0.375020 -0.176852 21 1 0 -2.308015 0.837903 1.242161 22 1 0 -2.176744 1.767636 -0.260357 23 1 0 -1.122944 -0.153334 -1.412541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7413433 1.6386303 1.2350966 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2114048886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001656 0.000260 -0.000841 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.393641197 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001939 0.000009061 0.000203000 2 6 0.000026013 -0.000041149 -0.000164088 3 6 -0.000067646 0.000005709 -0.000024312 4 1 -0.000021696 -0.000013003 0.000030946 5 1 -0.000006275 0.000003783 -0.000005003 6 1 0.000023730 -0.000008448 0.000024751 7 6 0.000017069 0.000058857 0.000026545 8 6 0.000003786 0.000014303 -0.000059844 9 1 0.000002308 -0.000000833 -0.000001063 10 1 0.000026966 0.000024426 -0.000000035 11 1 0.000007737 -0.000003519 -0.000010975 12 1 -0.000019556 -0.000042057 -0.000011384 13 1 -0.000009350 0.000006435 -0.000007053 14 1 0.000013167 -0.000008012 0.000011133 15 6 0.000014987 0.000002373 -0.000035297 16 1 0.000016942 -0.000000862 0.000017362 17 1 -0.000028893 0.000005024 0.000015405 18 1 -0.000002899 0.000003765 0.000007251 19 6 -0.000010243 -0.000030241 -0.000018746 20 1 0.000006735 -0.000007090 0.000008868 21 1 -0.000004283 -0.000000126 0.000015552 22 1 0.000008246 0.000034839 -0.000029309 23 1 0.000005093 -0.000013235 0.000006297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203000 RMS 0.000037829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190397 RMS 0.000033086 Search for a local minimum. Step number 10 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -4.41D-06 DEPred=-8.07D-07 R= 5.47D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.3234D+00 3.1458D-01 Trust test= 5.47D+00 RLast= 1.05D-01 DXMaxT set to 7.87D-01 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00013 0.00233 0.00238 0.00282 0.00324 Eigenvalues --- 0.00387 0.03301 0.03371 0.03679 0.04623 Eigenvalues --- 0.04666 0.04988 0.05122 0.05218 0.05279 Eigenvalues --- 0.05306 0.05371 0.05420 0.05460 0.05497 Eigenvalues --- 0.05527 0.05559 0.08826 0.12436 0.14498 Eigenvalues --- 0.15873 0.15955 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16005 0.16032 0.16072 0.16119 Eigenvalues --- 0.16563 0.16804 0.18250 0.21022 0.23385 Eigenvalues --- 0.26543 0.27706 0.28546 0.28706 0.29894 Eigenvalues --- 0.31536 0.32447 0.33976 0.34809 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34819 0.34837 0.34917 Eigenvalues --- 0.35169 0.36289 0.36518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.97377217D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.62467 0.06240 -0.56611 -0.24915 0.10917 RFO-DIIS coefs: 0.01903 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02749497 RMS(Int)= 0.00035918 Iteration 2 RMS(Cart)= 0.00045219 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94272 -0.00019 0.00039 -0.00085 -0.00046 2.94226 R2 2.90938 -0.00000 -0.00014 0.00002 -0.00013 2.90925 R3 2.90895 0.00001 -0.00019 -0.00000 -0.00020 2.90875 R4 2.08277 0.00001 -0.00001 0.00005 0.00005 2.08282 R5 2.90878 -0.00006 -0.00004 -0.00009 -0.00014 2.90865 R6 2.92204 -0.00008 -0.00008 0.00004 -0.00004 2.92200 R7 2.08480 -0.00001 -0.00012 0.00000 -0.00011 2.08468 R8 2.06809 0.00003 0.00017 0.00001 0.00018 2.06827 R9 2.07604 -0.00000 -0.00005 0.00000 -0.00005 2.07599 R10 2.06687 -0.00000 0.00008 0.00001 0.00010 2.06697 R11 2.90009 -0.00008 -0.00009 -0.00025 -0.00034 2.89974 R12 2.06996 0.00003 0.00006 0.00007 0.00013 2.07009 R13 2.07969 -0.00001 -0.00015 0.00002 -0.00012 2.07957 R14 2.07146 -0.00000 0.00002 -0.00001 0.00001 2.07148 R15 2.06929 0.00002 0.00015 0.00002 0.00017 2.06946 R16 2.07383 -0.00001 -0.00011 -0.00000 -0.00011 2.07372 R17 2.07181 -0.00002 0.00005 -0.00007 -0.00002 2.07179 R18 2.06718 0.00002 0.00006 0.00003 0.00009 2.06727 R19 2.07538 0.00001 -0.00009 0.00005 -0.00004 2.07533 R20 2.07179 -0.00001 0.00004 -0.00004 0.00001 2.07179 R21 2.07569 0.00001 -0.00001 0.00004 0.00003 2.07572 R22 2.06714 0.00000 0.00004 0.00001 0.00005 2.06718 A1 1.96449 -0.00001 -0.00162 0.00008 -0.00153 1.96296 A2 1.96573 0.00005 0.00182 -0.00001 0.00181 1.96754 A3 1.87154 -0.00002 -0.00004 0.00001 -0.00003 1.87151 A4 1.89905 -0.00005 -0.00060 -0.00027 -0.00087 1.89818 A5 1.88213 0.00002 0.00080 0.00008 0.00088 1.88301 A6 1.87692 0.00000 -0.00033 0.00013 -0.00020 1.87673 A7 1.95428 0.00008 0.00185 0.00003 0.00187 1.95615 A8 1.95134 0.00000 -0.00113 0.00026 -0.00087 1.95048 A9 1.86740 -0.00001 0.00010 0.00003 0.00014 1.86753 A10 1.92938 -0.00008 -0.00203 -0.00000 -0.00203 1.92735 A11 1.88039 -0.00001 0.00004 -0.00023 -0.00019 1.88020 A12 1.87687 0.00002 0.00128 -0.00011 0.00117 1.87804 A13 1.94458 -0.00004 -0.00044 -0.00016 -0.00061 1.94398 A14 1.93471 -0.00001 0.00010 -0.00010 -0.00000 1.93471 A15 1.95626 0.00006 0.00001 0.00047 0.00049 1.95675 A16 1.87660 0.00002 -0.00031 0.00001 -0.00031 1.87629 A17 1.86675 -0.00001 0.00045 -0.00013 0.00032 1.86708 A18 1.88120 -0.00001 0.00021 -0.00011 0.00010 1.88130 A19 2.00856 -0.00013 -0.00096 -0.00022 -0.00118 2.00738 A20 1.91036 0.00007 0.00182 0.00039 0.00221 1.91257 A21 1.89825 0.00002 -0.00110 0.00007 -0.00103 1.89723 A22 1.88001 0.00003 0.00028 0.00001 0.00029 1.88031 A23 1.90947 0.00004 0.00032 0.00003 0.00035 1.90982 A24 1.85074 -0.00003 -0.00030 -0.00029 -0.00059 1.85016 A25 1.93074 0.00001 0.00035 0.00022 0.00056 1.93130 A26 1.96433 -0.00002 -0.00002 -0.00014 -0.00016 1.96417 A27 1.93864 -0.00001 -0.00032 -0.00008 -0.00040 1.93824 A28 1.87141 0.00001 0.00001 0.00007 0.00008 1.87149 A29 1.87639 0.00001 0.00017 0.00002 0.00019 1.87659 A30 1.87858 0.00000 -0.00017 -0.00009 -0.00026 1.87833 A31 1.92866 -0.00002 0.00032 -0.00014 0.00019 1.92884 A32 1.97115 0.00003 0.00097 0.00007 0.00104 1.97219 A33 1.93367 -0.00001 -0.00100 0.00006 -0.00095 1.93272 A34 1.87068 0.00001 -0.00006 0.00016 0.00010 1.87077 A35 1.87500 0.00001 0.00007 0.00001 0.00008 1.87509 A36 1.88083 -0.00002 -0.00032 -0.00016 -0.00048 1.88034 A37 1.92809 -0.00001 -0.00030 -0.00004 -0.00034 1.92775 A38 1.93739 -0.00003 0.00038 -0.00020 0.00018 1.93757 A39 1.96424 0.00007 -0.00046 0.00046 0.00000 1.96424 A40 1.87468 0.00001 -0.00015 0.00005 -0.00010 1.87458 A41 1.87375 -0.00003 0.00044 -0.00018 0.00025 1.87400 A42 1.88212 -0.00002 0.00012 -0.00011 0.00001 1.88213 D1 -3.02713 -0.00001 0.02915 0.00037 0.02951 -2.99761 D2 1.07998 0.00003 0.03128 0.00015 0.03143 1.11141 D3 -0.97063 0.00002 0.03029 0.00012 0.03041 -0.94021 D4 -0.87234 -0.00004 0.02851 0.00006 0.02856 -0.84378 D5 -3.04842 0.00001 0.03064 -0.00016 0.03048 -3.01794 D6 1.18416 -0.00001 0.02965 -0.00019 0.02946 1.21362 D7 1.18902 -0.00002 0.02913 0.00022 0.02934 1.21836 D8 -0.98706 0.00003 0.03126 -0.00000 0.03126 -0.95580 D9 -3.03767 0.00001 0.03027 -0.00003 0.03024 -3.00742 D10 3.10875 0.00001 0.01605 0.00008 0.01613 3.12488 D11 -1.07920 0.00002 0.01685 0.00024 0.01709 -1.06210 D12 1.03266 0.00002 0.01639 0.00012 0.01651 1.04918 D13 0.91727 -0.00001 0.01530 0.00024 0.01554 0.93281 D14 3.01252 -0.00000 0.01610 0.00040 0.01650 3.02901 D15 -1.15881 -0.00001 0.01564 0.00028 0.01592 -1.14289 D16 -1.11363 -0.00000 0.01557 0.00019 0.01576 -1.09787 D17 0.98162 0.00001 0.01637 0.00035 0.01672 0.99833 D18 3.09348 0.00000 0.01591 0.00023 0.01614 3.10961 D19 -3.07517 0.00001 0.00235 0.00053 0.00288 -3.07229 D20 -0.99748 0.00000 0.00221 0.00045 0.00265 -0.99482 D21 1.11391 0.00001 0.00231 0.00048 0.00279 1.11670 D22 -0.88442 0.00000 0.00110 0.00042 0.00152 -0.88289 D23 1.19327 -0.00001 0.00096 0.00034 0.00130 1.19457 D24 -2.97852 -0.00000 0.00106 0.00038 0.00144 -2.97709 D25 1.14982 0.00000 0.00155 0.00044 0.00199 1.15182 D26 -3.05567 -0.00001 0.00141 0.00036 0.00177 -3.05390 D27 -0.94428 -0.00000 0.00151 0.00040 0.00191 -0.94237 D28 -3.10144 0.00002 0.01297 -0.00039 0.01258 -3.08886 D29 -1.01230 0.00000 0.01235 -0.00055 0.01179 -1.00050 D30 1.09052 0.00002 0.01269 -0.00044 0.01225 1.10278 D31 -0.91323 0.00002 0.01133 -0.00003 0.01130 -0.90193 D32 1.17592 0.00000 0.01070 -0.00019 0.01051 1.18643 D33 -3.00445 0.00001 0.01104 -0.00007 0.01097 -2.99348 D34 1.13301 -0.00000 0.01177 -0.00030 0.01147 1.14448 D35 -3.06103 -0.00002 0.01114 -0.00047 0.01068 -3.05035 D36 -0.95821 -0.00001 0.01149 -0.00035 0.01114 -0.94707 D37 -2.98488 0.00001 0.02729 -0.00016 0.02713 -2.95775 D38 -0.86526 0.00001 0.02838 -0.00000 0.02838 -0.83688 D39 1.14944 0.00002 0.02841 -0.00009 0.02831 1.17776 D40 1.10843 -0.00003 0.02726 -0.00039 0.02686 1.13529 D41 -3.05513 -0.00003 0.02835 -0.00024 0.02811 -3.02703 D42 -1.04043 -0.00002 0.02837 -0.00033 0.02804 -1.01239 D43 -0.93997 0.00000 0.02757 -0.00004 0.02752 -0.91245 D44 1.17965 0.00001 0.02866 0.00011 0.02877 1.20842 D45 -3.08883 0.00002 0.02868 0.00002 0.02871 -3.06013 D46 3.05405 0.00002 0.01285 0.00017 0.01302 3.06707 D47 -1.13610 0.00003 0.01308 0.00032 0.01340 -1.12269 D48 0.97169 0.00002 0.01262 0.00006 0.01267 0.98436 D49 0.91805 -0.00000 0.01092 -0.00019 0.01074 0.92878 D50 3.01108 0.00001 0.01116 -0.00004 0.01112 3.02220 D51 -1.16431 -0.00001 0.01069 -0.00031 0.01039 -1.15393 D52 -1.08626 -0.00001 0.01096 0.00013 0.01109 -1.07517 D53 1.00678 0.00000 0.01120 0.00028 0.01148 1.01825 D54 3.11457 -0.00001 0.01073 0.00001 0.01074 3.12531 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.089857 0.001800 NO RMS Displacement 0.027523 0.001200 NO Predicted change in Energy=-1.933715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041108 0.015728 -0.002516 2 6 0 0.039086 -0.033944 1.551599 3 6 0 1.486011 0.094025 2.060654 4 1 0 1.535026 0.004432 3.150360 5 1 0 2.121360 -0.694837 1.635356 6 1 0 1.930700 1.058535 1.799202 7 6 0 -0.621664 -1.311590 2.118997 8 6 0 -0.812532 -1.321995 3.641524 9 1 0 -1.352475 -2.222160 3.957390 10 1 0 0.138701 -1.307257 4.183935 11 1 0 -1.396591 -0.453564 3.971543 12 1 0 -1.605658 -1.451591 1.658403 13 1 0 -0.019771 -2.182869 1.819650 14 1 0 -0.528576 0.832216 1.931733 15 6 0 -1.490865 0.092902 -0.514704 16 1 0 -1.509304 0.143457 -1.609728 17 1 0 -2.094562 -0.770742 -0.220759 18 1 0 -1.989858 0.994618 -0.135231 19 6 0 0.758691 1.186155 -0.602262 20 1 0 0.619849 1.227977 -1.688976 21 1 0 0.420059 2.146549 -0.190546 22 1 0 1.832744 1.100583 -0.413265 23 1 0 0.402849 -0.918841 -0.382360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556975 0.000000 3 C 2.568052 1.539190 0.000000 4 H 3.524904 2.189828 1.094481 0.000000 5 H 2.804246 2.186243 1.098567 1.768616 0.000000 6 H 2.867344 2.198414 1.093794 1.758783 1.771302 7 C 2.568976 1.546257 2.534058 2.728907 2.852801 8 C 3.957730 2.598483 3.128508 2.740744 3.609121 9 H 4.733781 3.537310 4.125448 3.734525 4.448829 10 H 4.394199 2.925823 2.878742 2.176816 3.286525 11 H 4.225011 2.844886 3.501535 3.078714 4.229889 12 H 2.712839 2.174009 3.479821 3.769594 3.803140 13 H 2.855622 2.166379 2.740385 2.995408 2.613932 14 H 2.155365 1.103166 2.149444 2.535494 3.072766 15 C 1.539509 2.574188 3.936275 4.753581 4.276851 16 H 2.180607 3.524624 4.737727 5.652054 4.941156 17 H 2.209714 2.869944 4.332801 5.013905 4.607051 18 H 2.184826 2.831951 4.208877 4.919388 4.784490 19 C 1.539244 2.577904 2.968646 4.010153 3.225202 20 H 2.179578 3.525770 4.011957 5.074818 4.123461 21 H 2.188248 2.816871 3.227540 4.122314 3.781775 22 H 2.203848 2.892241 2.693262 3.740268 2.739285 23 H 1.102179 2.157675 2.857875 3.822874 2.659818 6 7 8 9 10 6 H 0.000000 7 C 3.497760 0.000000 8 C 4.072640 1.534479 0.000000 9 H 5.118591 2.177822 1.096178 0.000000 10 H 3.807254 2.200486 1.095112 1.764080 0.000000 11 H 4.251632 2.183723 1.097365 1.769202 1.769470 12 H 4.338939 1.095442 2.139770 2.437872 3.072773 13 H 3.783048 1.100460 2.165363 2.519439 2.526193 14 H 2.473222 2.153982 2.764895 3.756502 3.177266 15 C 4.241900 3.108776 4.442555 5.037686 5.166540 16 H 4.928671 4.099812 5.496243 6.050912 6.195726 17 H 4.860990 2.817163 4.106667 4.484890 4.967559 18 H 4.372287 3.503155 4.584394 5.244374 5.337095 19 C 2.675242 3.943268 5.173903 6.071577 5.432234 20 H 3.730204 4.742511 6.080156 6.904705 6.414826 21 H 2.724869 4.286946 5.313647 6.279560 5.580683 22 H 2.215033 4.272593 5.413657 6.347351 5.459095 23 H 3.317160 2.731422 4.222715 4.859345 4.590391 11 12 13 14 15 11 H 0.000000 12 H 2.527921 0.000000 13 H 3.084926 1.753798 0.000000 14 H 2.562715 2.539802 3.059769 0.000000 15 C 4.520390 2.668525 3.576655 2.730867 0.000000 16 H 5.614243 3.637876 4.403537 3.738738 1.096346 17 H 4.261827 2.057628 3.234522 3.107251 1.093953 18 H 4.394860 3.057559 4.218913 2.536544 1.098219 19 C 5.315412 4.202196 4.221609 2.864168 2.502672 20 H 6.239799 4.830933 4.934920 3.819036 2.668787 21 H 5.232953 4.524241 4.793559 2.670477 2.823858 22 H 5.663084 4.756891 4.381642 3.338693 3.474491 23 H 4.734019 2.912497 2.573951 3.047749 2.151114 16 17 18 19 20 16 H 0.000000 17 H 1.762815 0.000000 18 H 1.769053 1.770529 0.000000 19 C 2.691841 3.480810 2.794517 0.000000 20 H 2.390766 3.676760 3.046170 1.096345 0.000000 21 H 3.122322 3.851599 2.671648 1.098425 1.768893 22 H 3.676534 4.354612 3.834164 1.093907 1.764874 23 H 2.508234 2.507012 3.073669 2.146156 2.522530 21 22 23 21 H 0.000000 22 H 1.771815 0.000000 23 H 3.071433 2.474597 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151492 -0.192131 -0.312094 2 6 0 0.246677 0.260090 0.202484 3 6 0 0.505973 1.753682 -0.064076 4 1 0 1.511410 2.047037 0.253615 5 1 0 0.418592 1.980612 -1.135391 6 1 0 -0.198498 2.396003 0.472142 7 6 0 1.383458 -0.600290 -0.396170 8 6 0 2.761663 -0.391914 0.245513 9 1 0 3.494932 -1.087493 -0.178861 10 1 0 3.147997 0.621014 0.090613 11 1 0 2.723922 -0.571191 1.327476 12 1 0 1.128861 -1.661618 -0.302596 13 1 0 1.448088 -0.397797 -1.475906 14 1 0 0.253013 0.107827 1.295073 15 6 0 -1.504686 -1.624956 0.126488 16 1 0 -2.500363 -1.903883 -0.237932 17 1 0 -0.801169 -2.373031 -0.250581 18 1 0 -1.521274 -1.703412 1.221776 19 6 0 -2.282471 0.753785 0.129949 20 1 0 -3.255466 0.364029 -0.191524 21 1 0 -2.311665 0.848642 1.223881 22 1 0 -2.177724 1.758085 -0.290814 23 1 0 -1.115393 -0.174418 -1.413539 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7358839 1.6387877 1.2358350 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2066523281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002094 0.000284 -0.001205 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.393642710 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019744 0.000018795 0.000098617 2 6 0.000010061 0.000019169 -0.000093029 3 6 -0.000003337 -0.000020447 0.000009594 4 1 -0.000003594 -0.000001060 0.000015857 5 1 0.000000937 0.000002684 0.000012947 6 1 0.000011669 -0.000002561 -0.000018098 7 6 0.000013717 0.000002394 0.000028610 8 6 -0.000018947 -0.000008517 -0.000007882 9 1 0.000000653 0.000002959 0.000008546 10 1 0.000012503 0.000014134 -0.000005177 11 1 0.000001860 -0.000000173 -0.000001046 12 1 -0.000032571 0.000001330 -0.000085604 13 1 -0.000011175 -0.000002359 -0.000005049 14 1 0.000004887 -0.000011305 0.000017756 15 6 -0.000005590 -0.000001500 -0.000029733 16 1 -0.000003359 -0.000003940 0.000005124 17 1 -0.000005864 -0.000031343 0.000075702 18 1 0.000001647 -0.000001366 -0.000000629 19 6 -0.000007567 0.000010164 -0.000026077 20 1 0.000014972 -0.000000432 -0.000001887 21 1 -0.000002411 -0.000007774 -0.000003424 22 1 0.000010187 0.000018859 0.000009342 23 1 -0.000008422 0.000002288 -0.000004460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098617 RMS 0.000024532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123803 RMS 0.000030201 Search for a local minimum. Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.51D-06 DEPred=-1.93D-06 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.3234D+00 4.2482D-01 Trust test= 7.83D-01 RLast= 1.42D-01 DXMaxT set to 7.87D-01 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00014 0.00236 0.00239 0.00290 0.00341 Eigenvalues --- 0.00408 0.03320 0.03368 0.03692 0.04626 Eigenvalues --- 0.04633 0.04982 0.05127 0.05191 0.05272 Eigenvalues --- 0.05296 0.05380 0.05428 0.05460 0.05501 Eigenvalues --- 0.05543 0.05608 0.08841 0.12457 0.14583 Eigenvalues --- 0.15449 0.15934 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16020 0.16025 0.16075 0.16126 Eigenvalues --- 0.16564 0.16899 0.17939 0.20274 0.23061 Eigenvalues --- 0.26489 0.27038 0.28544 0.28668 0.30318 Eigenvalues --- 0.31414 0.31865 0.33936 0.34792 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34821 0.34868 0.34906 Eigenvalues --- 0.35208 0.36081 0.36805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.20286346D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.59071 0.83804 -0.47635 0.05223 -0.14933 RFO-DIIS coefs: 0.14469 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00494627 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94226 -0.00012 -0.00011 -0.00017 -0.00029 2.94197 R2 2.90925 -0.00000 0.00000 0.00002 0.00003 2.90928 R3 2.90875 0.00003 0.00006 -0.00001 0.00005 2.90880 R4 2.08282 -0.00000 0.00002 -0.00001 0.00001 2.08282 R5 2.90865 0.00001 -0.00014 0.00012 -0.00003 2.90862 R6 2.92200 -0.00002 -0.00029 0.00028 -0.00001 2.92199 R7 2.08468 -0.00001 0.00003 -0.00002 0.00001 2.08469 R8 2.06827 0.00002 0.00005 -0.00002 0.00002 2.06829 R9 2.07599 -0.00001 -0.00000 -0.00001 -0.00001 2.07598 R10 2.06697 0.00001 -0.00001 0.00001 0.00000 2.06698 R11 2.89974 -0.00000 0.00002 -0.00004 -0.00002 2.89973 R12 2.07009 0.00006 0.00005 0.00001 0.00006 2.07014 R13 2.07957 -0.00000 0.00002 0.00000 0.00002 2.07959 R14 2.07148 -0.00000 0.00001 -0.00002 -0.00001 2.07147 R15 2.06946 0.00001 0.00002 -0.00001 0.00001 2.06947 R16 2.07372 -0.00000 -0.00000 0.00001 0.00001 2.07372 R17 2.07179 -0.00001 0.00000 -0.00002 -0.00002 2.07177 R18 2.06727 0.00005 0.00003 0.00000 0.00003 2.06731 R19 2.07533 -0.00000 0.00000 0.00001 0.00002 2.07535 R20 2.07179 0.00000 -0.00000 -0.00000 -0.00000 2.07179 R21 2.07572 -0.00001 -0.00002 0.00001 -0.00001 2.07571 R22 2.06718 0.00001 0.00004 -0.00002 0.00001 2.06720 A1 1.96296 -0.00011 0.00027 -0.00006 0.00021 1.96317 A2 1.96754 0.00006 -0.00006 0.00001 -0.00005 1.96749 A3 1.87151 0.00001 -0.00018 0.00014 -0.00004 1.87146 A4 1.89818 0.00005 0.00006 -0.00009 -0.00003 1.89814 A5 1.88301 0.00001 -0.00019 -0.00003 -0.00021 1.88280 A6 1.87673 -0.00002 0.00007 0.00003 0.00011 1.87683 A7 1.95615 0.00007 -0.00008 -0.00002 -0.00010 1.95605 A8 1.95048 -0.00011 -0.00010 0.00024 0.00014 1.95062 A9 1.86753 0.00001 0.00013 -0.00002 0.00011 1.86764 A10 1.92735 0.00003 0.00005 0.00005 0.00010 1.92745 A11 1.88020 -0.00002 0.00012 -0.00014 -0.00002 1.88018 A12 1.87804 0.00001 -0.00010 -0.00014 -0.00024 1.87779 A13 1.94398 -0.00001 0.00005 -0.00004 0.00001 1.94399 A14 1.93471 0.00001 0.00003 -0.00007 -0.00003 1.93468 A15 1.95675 0.00000 -0.00002 0.00013 0.00010 1.95685 A16 1.87629 -0.00000 -0.00001 0.00003 0.00002 1.87631 A17 1.86708 0.00001 0.00002 -0.00003 -0.00001 1.86706 A18 1.88130 -0.00001 -0.00006 -0.00002 -0.00009 1.88121 A19 2.00738 -0.00002 0.00009 -0.00010 -0.00002 2.00737 A20 1.91257 -0.00003 -0.00024 0.00001 -0.00023 1.91234 A21 1.89723 0.00001 0.00003 0.00011 0.00014 1.89736 A22 1.88031 0.00005 0.00013 0.00003 0.00016 1.88047 A23 1.90982 0.00001 -0.00001 0.00002 0.00001 1.90983 A24 1.85016 -0.00001 -0.00000 -0.00007 -0.00007 1.85008 A25 1.93130 0.00002 -0.00010 0.00018 0.00008 1.93138 A26 1.96417 -0.00002 0.00008 -0.00018 -0.00010 1.96407 A27 1.93824 -0.00000 0.00005 -0.00005 -0.00001 1.93824 A28 1.87149 0.00000 0.00003 0.00003 0.00006 1.87156 A29 1.87659 -0.00000 -0.00002 0.00002 0.00000 1.87659 A30 1.87833 0.00000 -0.00004 0.00000 -0.00004 1.87828 A31 1.92884 0.00003 -0.00004 0.00006 0.00003 1.92887 A32 1.97219 -0.00007 0.00003 -0.00029 -0.00026 1.97194 A33 1.93272 0.00000 0.00002 0.00005 0.00007 1.93279 A34 1.87077 0.00003 0.00003 0.00015 0.00018 1.87095 A35 1.87509 -0.00000 -0.00002 0.00006 0.00003 1.87512 A36 1.88034 0.00001 -0.00002 -0.00002 -0.00003 1.88031 A37 1.92775 0.00001 0.00009 -0.00000 0.00009 1.92784 A38 1.93757 -0.00001 -0.00015 -0.00005 -0.00020 1.93737 A39 1.96424 0.00002 0.00024 -0.00001 0.00023 1.96448 A40 1.87458 0.00000 -0.00003 0.00007 0.00004 1.87462 A41 1.87400 -0.00001 -0.00006 -0.00003 -0.00009 1.87391 A42 1.88213 -0.00001 -0.00011 0.00002 -0.00008 1.88205 D1 -2.99761 -0.00005 -0.00666 0.00012 -0.00654 -3.00415 D2 1.11141 -0.00006 -0.00658 -0.00012 -0.00670 1.10471 D3 -0.94021 -0.00003 -0.00648 -0.00007 -0.00655 -0.94676 D4 -0.84378 -0.00001 -0.00641 -0.00005 -0.00645 -0.85023 D5 -3.01794 -0.00003 -0.00633 -0.00028 -0.00662 -3.02456 D6 1.21362 0.00001 -0.00623 -0.00023 -0.00646 1.20716 D7 1.21836 0.00000 -0.00647 0.00009 -0.00638 1.21199 D8 -0.95580 -0.00001 -0.00639 -0.00015 -0.00654 -0.96234 D9 -3.00742 0.00002 -0.00629 -0.00010 -0.00639 -3.01381 D10 3.12488 0.00004 -0.00033 -0.00017 -0.00050 3.12438 D11 -1.06210 0.00006 -0.00030 -0.00013 -0.00043 -1.06253 D12 1.04918 0.00003 -0.00029 -0.00032 -0.00061 1.04857 D13 0.93281 0.00000 -0.00050 -0.00008 -0.00057 0.93224 D14 3.02901 0.00002 -0.00047 -0.00003 -0.00050 3.02851 D15 -1.14289 -0.00001 -0.00046 -0.00022 -0.00067 -1.14357 D16 -1.09787 -0.00001 -0.00052 -0.00005 -0.00057 -1.09843 D17 0.99833 0.00001 -0.00049 -0.00001 -0.00050 0.99784 D18 3.10961 -0.00002 -0.00048 -0.00019 -0.00067 3.10894 D19 -3.07229 0.00003 -0.00241 0.00042 -0.00198 -3.07427 D20 -0.99482 0.00003 -0.00248 0.00048 -0.00200 -0.99683 D21 1.11670 0.00002 -0.00255 0.00046 -0.00209 1.11461 D22 -0.88289 -0.00003 -0.00205 0.00029 -0.00176 -0.88465 D23 1.19457 -0.00003 -0.00212 0.00034 -0.00178 1.19279 D24 -2.97709 -0.00004 -0.00220 0.00033 -0.00187 -2.97896 D25 1.15182 -0.00001 -0.00220 0.00022 -0.00197 1.14985 D26 -3.05390 -0.00001 -0.00227 0.00028 -0.00199 -3.05589 D27 -0.94237 -0.00001 -0.00234 0.00026 -0.00208 -0.94445 D28 -3.08886 0.00003 -0.00304 -0.00034 -0.00338 -3.09224 D29 -1.00050 0.00003 -0.00300 -0.00037 -0.00338 -1.00388 D30 1.10278 0.00002 -0.00308 -0.00036 -0.00344 1.09934 D31 -0.90193 -0.00003 -0.00320 -0.00000 -0.00320 -0.90512 D32 1.18643 -0.00003 -0.00316 -0.00003 -0.00319 1.18324 D33 -2.99348 -0.00004 -0.00323 -0.00002 -0.00326 -2.99673 D34 1.14448 -0.00001 -0.00322 -0.00023 -0.00344 1.14103 D35 -3.05035 -0.00001 -0.00318 -0.00026 -0.00344 -3.05379 D36 -0.94707 -0.00002 -0.00326 -0.00025 -0.00351 -0.95057 D37 -2.95775 0.00003 -0.00312 0.00018 -0.00294 -2.96068 D38 -0.83688 0.00005 -0.00308 0.00016 -0.00292 -0.83980 D39 1.17776 0.00002 -0.00320 0.00015 -0.00305 1.17471 D40 1.13529 -0.00001 -0.00297 -0.00001 -0.00299 1.13231 D41 -3.02703 0.00001 -0.00293 -0.00004 -0.00296 -3.02999 D42 -1.01239 -0.00002 -0.00305 -0.00005 -0.00309 -1.01548 D43 -0.91245 -0.00001 -0.00309 0.00021 -0.00288 -0.91532 D44 1.20842 0.00001 -0.00304 0.00019 -0.00286 1.20556 D45 -3.06013 -0.00001 -0.00316 0.00018 -0.00299 -3.06311 D46 3.06707 -0.00001 -0.00081 0.00029 -0.00051 3.06656 D47 -1.12269 -0.00000 -0.00078 0.00034 -0.00044 -1.12314 D48 0.98436 -0.00001 -0.00075 0.00018 -0.00057 0.98379 D49 0.92878 0.00001 -0.00065 0.00032 -0.00033 0.92845 D50 3.02220 0.00002 -0.00063 0.00037 -0.00026 3.02194 D51 -1.15393 0.00001 -0.00060 0.00021 -0.00039 -1.15431 D52 -1.07517 0.00000 -0.00071 0.00038 -0.00034 -1.07551 D53 1.01825 0.00001 -0.00069 0.00042 -0.00027 1.01798 D54 3.12531 -0.00001 -0.00066 0.00026 -0.00039 3.12491 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017282 0.001800 NO RMS Displacement 0.004946 0.001200 NO Predicted change in Energy=-5.355445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039571 0.016561 -0.002528 2 6 0 0.040084 -0.033484 1.551452 3 6 0 1.487272 0.090382 2.060732 4 1 0 1.535488 0.003966 3.150742 5 1 0 2.119672 -0.702281 1.638128 6 1 0 1.935966 1.052277 1.796494 7 6 0 -0.624545 -1.309149 2.118767 8 6 0 -0.812025 -1.320640 3.641697 9 1 0 -1.355340 -2.218714 3.957722 10 1 0 0.140544 -1.310852 4.181879 11 1 0 -1.391332 -0.449952 3.974142 12 1 0 -1.610112 -1.444419 1.660051 13 1 0 -0.027001 -2.182591 1.816977 14 1 0 -0.525211 0.834206 1.931643 15 6 0 -1.489272 0.088567 -0.515668 16 1 0 -1.507173 0.140037 -1.610649 17 1 0 -2.089621 -0.777769 -0.222726 18 1 0 -1.992129 0.987930 -0.135685 19 6 0 0.756272 1.190187 -0.601348 20 1 0 0.619477 1.230872 -1.688362 21 1 0 0.412430 2.149198 -0.190745 22 1 0 1.830347 1.109729 -0.410195 23 1 0 0.407892 -0.916277 -0.382523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556824 0.000000 3 C 2.567829 1.539177 0.000000 4 H 3.524781 2.189832 1.094492 0.000000 5 H 2.805498 2.186205 1.098562 1.768631 0.000000 6 H 2.865647 2.198475 1.093796 1.758785 1.771243 7 C 2.568967 1.546253 2.534132 2.730381 2.851321 8 C 3.957924 2.598458 3.126851 2.739787 3.604373 9 H 4.734055 3.537311 4.124432 3.734757 4.444749 10 H 4.393601 2.925903 2.876873 2.176663 3.279936 11 H 4.225967 2.844614 3.498495 3.074135 4.224664 12 H 2.713895 2.173862 3.479935 3.770249 3.802964 13 H 2.854300 2.166486 2.742051 3.000222 2.613716 14 H 2.155320 1.103173 2.149425 2.534163 3.072841 15 C 1.539523 2.574259 3.936706 4.753829 4.276536 16 H 2.180631 3.524627 4.737954 5.652180 4.941463 17 H 2.209559 2.870071 4.331516 5.013264 4.602894 18 H 2.184895 2.831891 4.211422 4.920657 4.786453 19 C 1.539269 2.577760 2.971633 4.011543 3.233504 20 H 2.179663 3.525718 4.013664 5.075559 4.129553 21 H 2.188120 2.817444 3.234681 4.126598 3.793467 22 H 2.204042 2.891373 2.694856 3.740311 2.750040 23 H 1.102183 2.157514 2.854456 3.821293 2.656881 6 7 8 9 10 6 H 0.000000 7 C 3.498057 0.000000 8 C 4.072709 1.534469 0.000000 9 H 5.118885 2.177872 1.096175 0.000000 10 H 3.807622 2.200408 1.095116 1.764123 0.000000 11 H 4.250854 2.183712 1.097367 1.769205 1.769449 12 H 4.338983 1.095473 2.139903 2.437977 3.072825 13 H 3.783917 1.100471 2.165369 2.519638 2.526017 14 H 2.474513 2.153799 2.765847 3.756918 3.179319 15 C 4.243476 3.105095 4.441645 5.035146 5.165426 16 H 4.929099 4.097281 5.495811 6.049257 6.194629 17 H 4.861242 2.812722 4.106181 4.482369 4.965719 18 H 4.378058 3.497057 4.581567 5.238706 5.336108 19 C 2.675882 3.943648 5.173706 6.071625 5.432640 20 H 3.729513 4.742734 6.080209 6.904912 6.414786 21 H 2.733774 4.285945 5.312878 6.278012 5.582626 22 H 2.209962 4.274706 5.413561 6.348687 5.459102 23 H 3.310337 2.734361 4.224459 4.862413 4.589219 11 12 13 14 15 11 H 0.000000 12 H 2.528210 0.000000 13 H 3.084931 1.753785 0.000000 14 H 2.563402 2.538288 3.059808 0.000000 15 C 4.523051 2.664283 3.568981 2.733994 0.000000 16 H 5.617063 3.635735 4.397059 3.740849 1.096336 17 H 4.267174 2.054069 3.223091 3.112418 1.093971 18 H 4.395354 3.047446 4.210323 2.539552 1.098228 19 C 5.313885 4.201767 4.223440 2.860938 2.502674 20 H 6.239590 4.831161 4.935288 3.817341 2.669624 21 H 5.230241 4.519978 4.794626 2.667003 2.822808 22 H 5.659879 4.758817 4.387414 3.332982 3.474732 23 H 4.736581 2.919483 2.574973 3.047989 2.150970 16 17 18 19 20 16 H 0.000000 17 H 1.762936 0.000000 18 H 1.769074 1.770529 0.000000 19 C 2.691596 3.480706 2.794898 0.000000 20 H 2.391360 3.677219 3.048001 1.096343 0.000000 21 H 3.120534 3.850768 2.670857 1.098419 1.768911 22 H 3.677014 4.354761 3.834255 1.093915 1.764821 23 H 2.508299 2.506450 3.073602 2.146263 2.521950 21 22 23 21 H 0.000000 22 H 1.771763 0.000000 23 H 3.071471 2.475650 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152016 -0.190457 -0.311887 2 6 0 0.246379 0.261090 0.202212 3 6 0 0.507987 1.753496 -0.068619 4 1 0 1.512438 2.047144 0.251948 5 1 0 0.424961 1.976668 -1.141065 6 1 0 -0.198008 2.398396 0.462480 7 6 0 1.382348 -0.602806 -0.392897 8 6 0 2.761158 -0.391524 0.246506 9 1 0 3.493779 -1.089881 -0.174404 10 1 0 3.147798 0.620343 0.085524 11 1 0 2.724149 -0.564544 1.329515 12 1 0 1.127239 -1.663509 -0.293446 13 1 0 1.446156 -0.406182 -1.473778 14 1 0 0.251893 0.112071 1.295260 15 6 0 -1.504047 -1.624780 0.122764 16 1 0 -2.500226 -1.902894 -0.240875 17 1 0 -0.800725 -2.371244 -0.257895 18 1 0 -1.518720 -1.706791 1.217827 19 6 0 -2.282990 0.753558 0.134300 20 1 0 -3.256043 0.365283 -0.188775 21 1 0 -2.311980 0.843523 1.228645 22 1 0 -2.178408 1.759780 -0.281910 23 1 0 -1.117215 -0.169628 -1.413324 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7360926 1.6390919 1.2358922 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2161372589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000212 -0.000015 0.000122 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.393643211 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016827 -0.000005386 0.000033599 2 6 -0.000007695 0.000025113 -0.000041392 3 6 0.000007325 -0.000005257 0.000008165 4 1 0.000000047 0.000000630 -0.000000454 5 1 0.000001878 -0.000000056 -0.000001020 6 1 -0.000002007 -0.000002001 0.000002127 7 6 -0.000001776 -0.000017951 0.000018293 8 6 -0.000003356 0.000000540 -0.000003630 9 1 0.000000531 0.000002364 0.000002667 10 1 0.000000175 0.000001285 -0.000001468 11 1 -0.000001510 0.000000387 -0.000000046 12 1 0.000000541 0.000000317 -0.000012945 13 1 -0.000001803 -0.000000011 -0.000000958 14 1 -0.000003398 -0.000000798 0.000004145 15 6 -0.000014645 -0.000000994 -0.000014810 16 1 -0.000000508 -0.000000034 0.000003903 17 1 0.000000351 -0.000001274 0.000008974 18 1 0.000000495 -0.000000537 -0.000000012 19 6 0.000006296 0.000003108 -0.000002023 20 1 0.000002435 -0.000000622 0.000000538 21 1 0.000000286 -0.000000849 0.000001813 22 1 0.000001582 0.000001499 -0.000002114 23 1 -0.000002068 0.000000528 -0.000003354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041392 RMS 0.000008959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027946 RMS 0.000004861 Search for a local minimum. Step number 12 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -5.01D-07 DEPred=-5.36D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 2.45D-02 DXMaxT set to 7.87D-01 ITU= 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00013 0.00238 0.00242 0.00289 0.00348 Eigenvalues --- 0.00399 0.03323 0.03381 0.03751 0.04564 Eigenvalues --- 0.04628 0.04981 0.05129 0.05173 0.05270 Eigenvalues --- 0.05297 0.05379 0.05430 0.05458 0.05500 Eigenvalues --- 0.05534 0.05617 0.08798 0.12479 0.14287 Eigenvalues --- 0.15769 0.15938 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16008 0.16034 0.16093 0.16307 Eigenvalues --- 0.16525 0.16812 0.17989 0.21061 0.23154 Eigenvalues --- 0.25749 0.26969 0.28547 0.28660 0.30456 Eigenvalues --- 0.30810 0.31985 0.34000 0.34790 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34826 0.34858 0.34929 Eigenvalues --- 0.35355 0.35923 0.36629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.36883553D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20126 -0.07848 -0.06196 0.08234 -0.00229 RFO-DIIS coefs: -0.21357 0.07271 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00857252 RMS(Int)= 0.00003495 Iteration 2 RMS(Cart)= 0.00004452 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94197 -0.00003 0.00003 -0.00007 -0.00004 2.94194 R2 2.90928 0.00002 -0.00005 0.00009 0.00004 2.90931 R3 2.90880 0.00001 -0.00007 0.00004 -0.00003 2.90877 R4 2.08282 -0.00000 -0.00001 0.00001 -0.00000 2.08282 R5 2.90862 0.00001 0.00002 0.00003 0.00005 2.90867 R6 2.92199 0.00001 0.00005 0.00005 0.00010 2.92210 R7 2.08469 0.00000 -0.00005 0.00003 -0.00002 2.08467 R8 2.06829 -0.00000 0.00004 0.00000 0.00004 2.06833 R9 2.07598 0.00000 -0.00002 0.00001 -0.00001 2.07597 R10 2.06698 -0.00000 0.00003 -0.00001 0.00002 2.06699 R11 2.89973 -0.00000 -0.00005 0.00002 -0.00004 2.89969 R12 2.07014 0.00000 0.00003 -0.00000 0.00003 2.07017 R13 2.07959 -0.00000 -0.00005 0.00001 -0.00004 2.07955 R14 2.07147 -0.00000 0.00001 -0.00001 -0.00000 2.07147 R15 2.06947 0.00000 0.00003 0.00001 0.00004 2.06951 R16 2.07372 0.00000 -0.00003 0.00001 -0.00003 2.07370 R17 2.07177 -0.00000 0.00001 -0.00002 -0.00001 2.07177 R18 2.06731 0.00000 0.00002 0.00000 0.00002 2.06733 R19 2.07535 -0.00000 -0.00003 0.00000 -0.00002 2.07533 R20 2.07179 -0.00000 0.00001 -0.00001 0.00001 2.07179 R21 2.07571 0.00000 -0.00000 0.00000 -0.00000 2.07571 R22 2.06720 0.00000 0.00000 0.00001 0.00001 2.06721 A1 1.96317 -0.00002 -0.00057 0.00005 -0.00052 1.96265 A2 1.96749 0.00001 0.00055 -0.00003 0.00052 1.96801 A3 1.87146 0.00000 0.00001 0.00004 0.00005 1.87151 A4 1.89814 0.00001 -0.00017 0.00003 -0.00014 1.89800 A5 1.88280 0.00000 0.00026 -0.00006 0.00020 1.88300 A6 1.87683 -0.00000 -0.00007 -0.00003 -0.00010 1.87673 A7 1.95605 0.00001 0.00054 -0.00001 0.00053 1.95658 A8 1.95062 -0.00001 -0.00035 0.00009 -0.00026 1.95036 A9 1.86764 -0.00000 -0.00001 0.00006 0.00005 1.86769 A10 1.92745 -0.00000 -0.00051 -0.00011 -0.00062 1.92683 A11 1.88018 0.00000 -0.00001 0.00002 0.00001 1.88019 A12 1.87779 0.00000 0.00037 -0.00005 0.00032 1.87811 A13 1.94399 0.00000 -0.00014 0.00003 -0.00011 1.94388 A14 1.93468 0.00000 0.00001 0.00003 0.00003 1.93471 A15 1.95685 -0.00000 0.00003 -0.00002 0.00001 1.95686 A16 1.87631 -0.00000 -0.00008 -0.00000 -0.00008 1.87623 A17 1.86706 -0.00000 0.00013 -0.00002 0.00011 1.86717 A18 1.88121 -0.00000 0.00006 -0.00002 0.00004 1.88125 A19 2.00737 -0.00001 -0.00028 -0.00004 -0.00032 2.00705 A20 1.91234 -0.00000 0.00054 -0.00006 0.00049 1.91283 A21 1.89736 0.00000 -0.00030 0.00002 -0.00028 1.89708 A22 1.88047 0.00001 0.00005 0.00009 0.00014 1.88061 A23 1.90983 0.00000 0.00011 0.00003 0.00014 1.90997 A24 1.85008 -0.00000 -0.00011 -0.00005 -0.00016 1.84993 A25 1.93138 0.00001 0.00015 0.00006 0.00021 1.93159 A26 1.96407 -0.00000 -0.00005 -0.00002 -0.00007 1.96400 A27 1.93824 -0.00000 -0.00012 0.00001 -0.00011 1.93813 A28 1.87156 -0.00000 0.00001 -0.00002 -0.00001 1.87155 A29 1.87659 -0.00000 0.00006 -0.00002 0.00004 1.87663 A30 1.87828 0.00000 -0.00004 -0.00002 -0.00006 1.87822 A31 1.92887 0.00000 0.00012 0.00004 0.00016 1.92903 A32 1.97194 -0.00001 0.00021 -0.00002 0.00019 1.97212 A33 1.93279 -0.00000 -0.00029 0.00000 -0.00029 1.93250 A34 1.87095 0.00000 0.00003 0.00002 0.00005 1.87100 A35 1.87512 -0.00000 0.00004 -0.00001 0.00003 1.87515 A36 1.88031 0.00000 -0.00010 -0.00004 -0.00014 1.88017 A37 1.92784 0.00000 -0.00009 0.00002 -0.00007 1.92777 A38 1.93737 -0.00000 0.00011 -0.00004 0.00008 1.93745 A39 1.96448 0.00000 -0.00017 0.00007 -0.00011 1.96437 A40 1.87462 0.00000 -0.00002 0.00000 -0.00002 1.87460 A41 1.87391 -0.00000 0.00014 -0.00004 0.00010 1.87401 A42 1.88205 -0.00000 0.00005 -0.00002 0.00002 1.88207 D1 -3.00415 -0.00001 0.00903 -0.00008 0.00896 -2.99520 D2 1.10471 -0.00000 0.00956 0.00001 0.00957 1.11428 D3 -0.94676 -0.00000 0.00932 -0.00002 0.00930 -0.93746 D4 -0.85023 -0.00000 0.00879 -0.00002 0.00877 -0.84146 D5 -3.02456 0.00000 0.00932 0.00006 0.00938 -3.01517 D6 1.20716 0.00000 0.00908 0.00003 0.00911 1.21627 D7 1.21199 -0.00000 0.00904 -0.00006 0.00898 1.22096 D8 -0.96234 0.00000 0.00957 0.00002 0.00959 -0.95275 D9 -3.01381 0.00000 0.00932 -0.00001 0.00932 -3.00449 D10 3.12438 0.00000 0.00506 -0.00006 0.00499 3.12937 D11 -1.06253 0.00001 0.00531 -0.00002 0.00529 -1.05724 D12 1.04857 0.00000 0.00511 -0.00008 0.00504 1.05361 D13 0.93224 0.00000 0.00487 -0.00008 0.00479 0.93704 D14 3.02851 0.00000 0.00513 -0.00003 0.00509 3.03361 D15 -1.14357 -0.00000 0.00493 -0.00009 0.00484 -1.13873 D16 -1.09843 -0.00000 0.00490 -0.00002 0.00488 -1.09356 D17 0.99784 0.00000 0.00516 0.00002 0.00518 1.00301 D18 3.10894 -0.00000 0.00496 -0.00004 0.00492 3.11386 D19 -3.07427 0.00000 0.00087 -0.00001 0.00086 -3.07341 D20 -0.99683 0.00001 0.00086 -0.00002 0.00084 -0.99599 D21 1.11461 0.00001 0.00088 -0.00003 0.00085 1.11546 D22 -0.88465 -0.00000 0.00040 0.00005 0.00045 -0.88420 D23 1.19279 -0.00000 0.00039 0.00005 0.00043 1.19322 D24 -2.97896 -0.00000 0.00040 0.00004 0.00044 -2.97851 D25 1.14985 -0.00000 0.00058 -0.00002 0.00056 1.15041 D26 -3.05589 -0.00000 0.00057 -0.00002 0.00054 -3.05535 D27 -0.94445 -0.00000 0.00058 -0.00003 0.00056 -0.94390 D28 -3.09224 0.00000 0.00382 -0.00000 0.00382 -3.08842 D29 -1.00388 0.00000 0.00364 0.00004 0.00368 -1.00020 D30 1.09934 0.00000 0.00374 0.00002 0.00375 1.10309 D31 -0.90512 -0.00000 0.00338 0.00003 0.00341 -0.90172 D32 1.18324 0.00000 0.00319 0.00007 0.00326 1.18650 D33 -2.99673 -0.00000 0.00329 0.00004 0.00334 -2.99340 D34 1.14103 -0.00000 0.00354 -0.00008 0.00345 1.14449 D35 -3.05379 -0.00000 0.00335 -0.00004 0.00331 -3.05048 D36 -0.95057 -0.00000 0.00345 -0.00006 0.00338 -0.94719 D37 -2.96068 0.00000 0.00891 -0.00002 0.00889 -2.95179 D38 -0.83980 0.00001 0.00920 0.00003 0.00923 -0.83057 D39 1.17471 0.00000 0.00920 -0.00004 0.00915 1.18387 D40 1.13231 -0.00000 0.00885 0.00001 0.00886 1.14117 D41 -3.02999 0.00000 0.00913 0.00006 0.00920 -3.02079 D42 -1.01548 -0.00000 0.00914 -0.00002 0.00912 -1.00636 D43 -0.91532 0.00000 0.00892 0.00008 0.00900 -0.90632 D44 1.20556 0.00000 0.00921 0.00013 0.00934 1.21490 D45 -3.06311 -0.00000 0.00921 0.00005 0.00926 -3.05385 D46 3.06656 -0.00000 0.00379 -0.00001 0.00378 3.07034 D47 -1.12314 -0.00000 0.00387 0.00000 0.00387 -1.11926 D48 0.98379 -0.00000 0.00370 -0.00003 0.00367 0.98746 D49 0.92845 0.00000 0.00324 0.00002 0.00326 0.93171 D50 3.02194 0.00000 0.00332 0.00003 0.00335 3.02529 D51 -1.15431 0.00000 0.00315 -0.00000 0.00314 -1.15117 D52 -1.07551 -0.00000 0.00328 0.00001 0.00330 -1.07221 D53 1.01798 0.00000 0.00336 0.00002 0.00338 1.02137 D54 3.12491 -0.00000 0.00319 -0.00001 0.00318 3.12809 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.028317 0.001800 NO RMS Displacement 0.008575 0.001200 NO Predicted change in Energy=-1.237509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041693 0.015861 -0.002212 2 6 0 0.040039 -0.034762 1.551622 3 6 0 1.487147 0.094022 2.059988 4 1 0 1.536774 0.003242 3.149600 5 1 0 2.122967 -0.693835 1.633558 6 1 0 1.930915 1.059175 1.799300 7 6 0 -0.618603 -1.313733 2.118621 8 6 0 -0.815354 -1.321675 3.640384 9 1 0 -1.350513 -2.224539 3.956674 10 1 0 0.133741 -1.299104 4.186309 11 1 0 -1.406317 -0.456224 3.965871 12 1 0 -1.600165 -1.458380 1.654181 13 1 0 -0.012328 -2.183332 1.823293 14 1 0 -0.528219 0.830431 1.933046 15 6 0 -1.492048 0.095601 -0.512409 16 1 0 -1.512271 0.142188 -1.607564 17 1 0 -2.097976 -0.764974 -0.213978 18 1 0 -1.987489 1.000263 -0.135311 19 6 0 0.759022 1.185224 -0.602839 20 1 0 0.619731 1.226742 -1.689508 21 1 0 0.421442 2.146072 -0.191335 22 1 0 1.833099 1.098818 -0.414274 23 1 0 0.400211 -0.919294 -0.383017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556805 0.000000 3 C 2.568293 1.539202 0.000000 4 H 3.525002 2.189793 1.094512 0.000000 5 H 2.804491 2.186248 1.098557 1.768592 0.000000 6 H 2.867949 2.198512 1.093805 1.758878 1.771270 7 C 2.568770 1.546307 2.533652 2.728185 2.852327 8 C 3.956774 2.598224 3.131031 2.743862 3.613206 9 H 4.733411 3.537376 4.126191 3.735078 4.450279 10 H 4.393589 2.923854 2.879887 2.177011 3.292402 11 H 4.222647 2.845730 3.508175 3.088559 4.236979 12 H 2.710325 2.174276 3.479386 3.770014 3.800877 13 H 2.858283 2.166310 2.736931 2.989969 2.610380 14 H 2.155332 1.103160 2.149444 2.535437 3.072762 15 C 1.539542 2.573812 3.936093 4.753167 4.277466 16 H 2.180760 3.524405 4.738119 5.652132 4.941535 17 H 2.209717 2.867343 4.331501 5.011509 4.608124 18 H 2.184693 2.833353 4.208766 4.919870 4.784843 19 C 1.539255 2.578178 2.968423 4.010333 3.223768 20 H 2.179605 3.525954 4.011756 5.074927 4.122027 21 H 2.188164 2.817695 3.227242 4.122806 3.780277 22 H 2.203959 2.892199 2.692819 3.740226 2.737014 23 H 1.102183 2.157533 2.859461 3.823903 2.661822 6 7 8 9 10 6 H 0.000000 7 C 3.497528 0.000000 8 C 4.074314 1.534451 0.000000 9 H 5.119063 2.178003 1.096174 0.000000 10 H 3.806459 2.200358 1.095137 1.764135 0.000000 11 H 4.257650 2.183609 1.097353 1.769219 1.769412 12 H 4.339086 1.095486 2.140005 2.439426 3.073024 13 H 3.780294 1.100450 2.165439 2.518681 2.527260 14 H 2.473369 2.154077 2.762066 3.755539 3.170222 15 C 4.241362 3.109894 4.439851 5.037438 5.163947 16 H 4.929819 4.099122 5.492682 6.048827 6.193194 17 H 4.859297 2.816149 4.100139 4.481446 4.962699 18 H 4.370364 3.508367 4.584885 5.248755 5.335083 19 C 2.675722 3.943219 5.173793 6.071719 5.431280 20 H 3.730825 4.742291 6.079609 6.904532 6.414149 21 H 2.724423 4.288105 5.313850 6.280767 5.578152 22 H 2.216088 4.271628 5.414180 6.347068 5.459232 23 H 3.319624 2.729790 4.222235 4.858149 4.592821 11 12 13 14 15 11 H 0.000000 12 H 2.527015 0.000000 13 H 3.084923 1.753677 0.000000 14 H 2.561038 2.542732 3.059568 0.000000 15 C 4.512965 2.668456 3.583100 2.729321 0.000000 16 H 5.606470 3.634354 4.407795 3.738711 1.096333 17 H 4.247923 2.053934 3.242243 3.101478 1.093983 18 H 4.390765 3.065490 4.227608 2.537009 1.098216 19 C 5.315652 4.201017 4.222353 2.865934 2.502553 20 H 6.238634 4.828879 4.936382 3.820700 2.669204 21 H 5.234024 4.526025 4.794854 2.673156 2.822936 22 H 5.665478 4.754479 4.380048 3.340324 3.474576 23 H 4.731892 2.905562 2.576001 3.047568 2.151139 16 17 18 19 20 16 H 0.000000 17 H 1.762974 0.000000 18 H 1.769083 1.770440 0.000000 19 C 2.693728 3.480937 2.792153 0.000000 20 H 2.393408 3.678322 3.043750 1.096346 0.000000 21 H 3.124180 3.849957 2.668139 1.098419 1.768900 22 H 3.678394 4.355134 3.832026 1.093921 1.764893 23 H 2.506760 2.508650 3.073625 2.146174 2.522019 21 22 23 21 H 0.000000 22 H 1.771783 0.000000 23 H 3.071427 2.475262 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151022 -0.192947 -0.312125 2 6 0 0.246734 0.260570 0.201921 3 6 0 0.504147 1.754911 -0.062327 4 1 0 1.509689 2.048683 0.254752 5 1 0 0.415426 1.983594 -1.133149 6 1 0 -0.200415 2.395650 0.475685 7 6 0 1.384279 -0.596902 -0.399575 8 6 0 2.760946 -0.393257 0.246842 9 1 0 3.495912 -1.084178 -0.182169 10 1 0 3.146508 0.621488 0.102070 11 1 0 2.720961 -0.582325 1.327045 12 1 0 1.128760 -1.658707 -0.313717 13 1 0 1.451500 -0.387449 -1.477815 14 1 0 0.254491 0.106414 1.294229 15 6 0 -1.502729 -1.625795 0.127688 16 1 0 -2.496298 -1.907808 -0.240054 17 1 0 -0.795782 -2.372888 -0.244976 18 1 0 -1.523347 -1.702077 1.223057 19 6 0 -2.283137 0.751963 0.129200 20 1 0 -3.255568 0.361489 -0.193107 21 1 0 -2.313197 0.846473 1.223132 22 1 0 -2.178933 1.756513 -0.291138 23 1 0 -1.115016 -0.176128 -1.413591 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7338084 1.6391420 1.2361025 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2079341241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000692 0.000088 -0.000433 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.393643314 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008416 0.000007264 0.000006875 2 6 0.000007106 0.000008425 -0.000014057 3 6 0.000001506 -0.000003427 0.000001162 4 1 -0.000004503 -0.000002087 0.000006884 5 1 -0.000002194 0.000000904 0.000005948 6 1 0.000006216 0.000002248 -0.000007162 7 6 -0.000004906 -0.000007198 0.000011165 8 6 -0.000006450 0.000000262 -0.000008401 9 1 -0.000000797 -0.000000174 0.000001482 10 1 0.000006988 0.000005808 -0.000002682 11 1 -0.000000811 0.000000194 -0.000000355 12 1 -0.000013275 0.000000621 -0.000032289 13 1 -0.000004221 0.000000150 0.000000543 14 1 0.000003723 -0.000004248 0.000003442 15 6 0.000001301 0.000001989 0.000000689 16 1 0.000000566 -0.000001234 0.000000255 17 1 -0.000000096 -0.000014552 0.000028668 18 1 -0.000000285 0.000000327 -0.000001881 19 6 -0.000003451 0.000003602 -0.000001844 20 1 0.000004028 -0.000001139 -0.000001063 21 1 -0.000000020 -0.000001574 -0.000003494 22 1 0.000003320 0.000003591 0.000005661 23 1 -0.000002159 0.000000248 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032289 RMS 0.000007191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049954 RMS 0.000012103 Search for a local minimum. Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.03D-07 DEPred=-1.24D-07 R= 8.35D-01 Trust test= 8.35D-01 RLast= 4.43D-02 DXMaxT set to 7.87D-01 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00014 0.00237 0.00241 0.00285 0.00346 Eigenvalues --- 0.00401 0.03336 0.03384 0.03681 0.04457 Eigenvalues --- 0.04629 0.04990 0.05126 0.05188 0.05268 Eigenvalues --- 0.05297 0.05373 0.05434 0.05456 0.05504 Eigenvalues --- 0.05527 0.05630 0.08797 0.12424 0.13961 Eigenvalues --- 0.15769 0.15859 0.15976 0.16000 0.16001 Eigenvalues --- 0.16005 0.16006 0.16058 0.16077 0.16146 Eigenvalues --- 0.16535 0.16738 0.18138 0.21664 0.23091 Eigenvalues --- 0.26507 0.27101 0.28527 0.28712 0.30366 Eigenvalues --- 0.31097 0.31975 0.33949 0.34789 0.34809 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34817 0.34834 0.34874 0.34925 Eigenvalues --- 0.35396 0.35949 0.36411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.86887846D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23360 0.26760 -0.47441 -0.00697 0.02565 RFO-DIIS coefs: -0.04547 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00193573 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94194 -0.00004 -0.00013 0.00002 -0.00011 2.94183 R2 2.90931 -0.00001 0.00001 -0.00001 -0.00000 2.90931 R3 2.90877 0.00001 0.00000 -0.00002 -0.00002 2.90875 R4 2.08282 -0.00000 0.00000 -0.00000 0.00000 2.08283 R5 2.90867 0.00000 0.00000 0.00001 0.00001 2.90868 R6 2.92210 -0.00000 0.00002 0.00005 0.00007 2.92217 R7 2.08467 -0.00000 -0.00001 -0.00001 -0.00001 2.08466 R8 2.06833 0.00001 0.00003 -0.00000 0.00003 2.06836 R9 2.07597 -0.00000 -0.00001 -0.00000 -0.00001 2.07596 R10 2.06699 0.00001 0.00001 0.00001 0.00002 2.06701 R11 2.89969 -0.00001 -0.00003 -0.00003 -0.00006 2.89964 R12 2.07017 0.00003 0.00004 0.00000 0.00004 2.07021 R13 2.07955 -0.00000 -0.00001 -0.00000 -0.00001 2.07954 R14 2.07147 0.00000 -0.00000 0.00000 -0.00000 2.07147 R15 2.06951 0.00001 0.00002 0.00000 0.00003 2.06954 R16 2.07370 -0.00000 -0.00001 0.00000 -0.00001 2.07369 R17 2.07177 -0.00000 -0.00001 0.00000 -0.00001 2.07176 R18 2.06733 0.00002 0.00003 0.00000 0.00003 2.06736 R19 2.07533 0.00000 -0.00000 0.00000 0.00000 2.07533 R20 2.07179 0.00000 0.00000 0.00000 0.00000 2.07180 R21 2.07571 -0.00000 -0.00001 0.00000 -0.00000 2.07571 R22 2.06721 0.00000 0.00001 -0.00000 0.00001 2.06722 A1 1.96265 -0.00005 -0.00013 -0.00007 -0.00020 1.96245 A2 1.96801 0.00002 0.00023 -0.00003 0.00020 1.96822 A3 1.87151 0.00000 -0.00001 0.00000 -0.00000 1.87151 A4 1.89800 0.00003 -0.00010 0.00006 -0.00004 1.89797 A5 1.88300 0.00000 0.00000 0.00002 0.00002 1.88302 A6 1.87673 -0.00001 0.00001 0.00002 0.00003 1.87676 A7 1.95658 0.00003 0.00021 -0.00001 0.00020 1.95678 A8 1.95036 -0.00004 -0.00006 -0.00002 -0.00008 1.95028 A9 1.86769 0.00000 0.00007 -0.00003 0.00004 1.86772 A10 1.92683 0.00002 -0.00024 0.00007 -0.00018 1.92665 A11 1.88019 -0.00001 -0.00001 -0.00001 -0.00002 1.88017 A12 1.87811 0.00001 0.00004 0.00000 0.00005 1.87816 A13 1.94388 -0.00001 -0.00005 -0.00002 -0.00008 1.94381 A14 1.93471 0.00000 -0.00000 -0.00002 -0.00002 1.93469 A15 1.95686 0.00000 0.00006 0.00002 0.00008 1.95694 A16 1.87623 0.00000 -0.00003 0.00000 -0.00003 1.87620 A17 1.86717 0.00000 0.00005 0.00001 0.00006 1.86723 A18 1.88125 -0.00000 -0.00002 0.00001 -0.00001 1.88124 A19 2.00705 -0.00001 -0.00016 -0.00002 -0.00017 2.00687 A20 1.91283 -0.00001 0.00014 0.00001 0.00014 1.91297 A21 1.89708 0.00001 -0.00007 0.00000 -0.00007 1.89702 A22 1.88061 0.00002 0.00013 0.00002 0.00015 1.88076 A23 1.90997 0.00000 0.00006 -0.00002 0.00004 1.91000 A24 1.84993 -0.00000 -0.00010 0.00001 -0.00009 1.84984 A25 1.93159 0.00000 0.00012 -0.00001 0.00012 1.93170 A26 1.96400 -0.00001 -0.00007 -0.00003 -0.00010 1.96390 A27 1.93813 0.00000 -0.00005 0.00001 -0.00004 1.93809 A28 1.87155 0.00000 0.00003 0.00000 0.00004 1.87159 A29 1.87663 -0.00000 0.00002 0.00000 0.00003 1.87666 A30 1.87822 0.00000 -0.00005 0.00001 -0.00003 1.87819 A31 1.92903 0.00001 0.00007 -0.00001 0.00007 1.92909 A32 1.97212 -0.00003 -0.00002 -0.00005 -0.00006 1.97206 A33 1.93250 0.00000 -0.00010 0.00003 -0.00007 1.93244 A34 1.87100 0.00001 0.00009 0.00001 0.00010 1.87110 A35 1.87515 -0.00000 0.00003 -0.00000 0.00003 1.87518 A36 1.88017 0.00001 -0.00007 0.00001 -0.00006 1.88011 A37 1.92777 0.00000 0.00000 -0.00002 -0.00001 1.92776 A38 1.93745 0.00000 -0.00005 0.00003 -0.00002 1.93743 A39 1.96437 0.00000 0.00006 -0.00004 0.00002 1.96439 A40 1.87460 -0.00000 0.00001 -0.00000 0.00000 1.87460 A41 1.87401 -0.00000 0.00001 0.00001 0.00002 1.87403 A42 1.88207 -0.00000 -0.00003 0.00002 -0.00001 1.88206 D1 -2.99520 -0.00002 0.00106 0.00004 0.00110 -2.99410 D2 1.11428 -0.00003 0.00126 -0.00003 0.00124 1.11551 D3 -0.93746 -0.00001 0.00121 -0.00000 0.00120 -0.93626 D4 -0.84146 -0.00000 0.00100 0.00004 0.00104 -0.84042 D5 -3.01517 -0.00001 0.00121 -0.00003 0.00118 -3.01399 D6 1.21627 0.00000 0.00115 -0.00000 0.00115 1.21742 D7 1.22096 0.00000 0.00114 0.00005 0.00119 1.22215 D8 -0.95275 -0.00001 0.00134 -0.00002 0.00133 -0.95142 D9 -3.00449 0.00001 0.00129 0.00001 0.00129 -3.00320 D10 3.12937 0.00002 0.00202 -0.00006 0.00197 3.13134 D11 -1.05724 0.00002 0.00218 -0.00008 0.00210 -1.05514 D12 1.05361 0.00001 0.00200 -0.00007 0.00193 1.05554 D13 0.93704 0.00000 0.00190 -0.00001 0.00188 0.93892 D14 3.03361 0.00001 0.00206 -0.00004 0.00202 3.03563 D15 -1.13873 -0.00000 0.00188 -0.00003 0.00185 -1.13688 D16 -1.09356 -0.00000 0.00194 -0.00008 0.00186 -1.09170 D17 1.00301 0.00000 0.00210 -0.00010 0.00200 1.00501 D18 3.11386 -0.00001 0.00192 -0.00009 0.00183 3.11569 D19 -3.07341 0.00001 -0.00052 0.00002 -0.00050 -3.07391 D20 -0.99599 0.00001 -0.00054 0.00002 -0.00052 -0.99651 D21 1.11546 0.00001 -0.00057 0.00004 -0.00053 1.11493 D22 -0.88420 -0.00002 -0.00060 -0.00005 -0.00065 -0.88485 D23 1.19322 -0.00002 -0.00062 -0.00005 -0.00067 1.19255 D24 -2.97851 -0.00002 -0.00065 -0.00003 -0.00068 -2.97919 D25 1.15041 -0.00000 -0.00064 0.00002 -0.00063 1.14978 D26 -3.05535 -0.00000 -0.00067 0.00002 -0.00065 -3.05600 D27 -0.94390 -0.00000 -0.00070 0.00004 -0.00066 -0.94456 D28 -3.08842 0.00001 0.00023 -0.00005 0.00018 -3.08824 D29 -1.00020 0.00001 0.00015 -0.00007 0.00008 -1.00012 D30 1.10309 0.00001 0.00016 -0.00006 0.00011 1.10320 D31 -0.90172 -0.00001 0.00012 -0.00003 0.00009 -0.90162 D32 1.18650 -0.00001 0.00004 -0.00005 -0.00001 1.18649 D33 -2.99340 -0.00001 0.00006 -0.00004 0.00002 -2.99338 D34 1.14449 -0.00000 0.00003 0.00001 0.00004 1.14452 D35 -3.05048 -0.00000 -0.00005 -0.00002 -0.00006 -3.05055 D36 -0.94719 -0.00000 -0.00003 -0.00000 -0.00004 -0.94723 D37 -2.95179 0.00001 0.00258 0.00003 0.00261 -2.94918 D38 -0.83057 0.00002 0.00274 0.00005 0.00280 -0.82777 D39 1.18387 0.00001 0.00266 0.00007 0.00273 1.18660 D40 1.14117 -0.00001 0.00253 0.00001 0.00254 1.14371 D41 -3.02079 0.00000 0.00270 0.00003 0.00273 -3.01807 D42 -1.00636 -0.00000 0.00262 0.00004 0.00266 -1.00370 D43 -0.90632 -0.00001 0.00265 -0.00001 0.00264 -0.90369 D44 1.21490 0.00000 0.00282 0.00001 0.00283 1.21773 D45 -3.05385 -0.00000 0.00274 0.00002 0.00276 -3.05109 D46 3.07034 -0.00000 0.00154 0.00006 0.00160 3.07195 D47 -1.11926 0.00000 0.00162 0.00004 0.00166 -1.11761 D48 0.98746 -0.00000 0.00147 0.00005 0.00152 0.98898 D49 0.93171 0.00001 0.00137 0.00005 0.00142 0.93313 D50 3.02529 0.00001 0.00144 0.00003 0.00147 3.02677 D51 -1.15117 0.00000 0.00129 0.00004 0.00133 -1.14984 D52 -1.07221 0.00000 0.00138 0.00003 0.00142 -1.07079 D53 1.02137 0.00000 0.00146 0.00002 0.00147 1.02284 D54 3.12809 -0.00000 0.00131 0.00002 0.00133 3.12942 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008287 0.001800 NO RMS Displacement 0.001936 0.001200 NO Predicted change in Energy=-9.032834D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041928 0.015915 -0.002103 2 6 0 0.040481 -0.035124 1.551625 3 6 0 1.487660 0.094053 2.059706 4 1 0 1.537509 0.002762 3.149279 5 1 0 2.123679 -0.693385 1.632818 6 1 0 1.931045 1.059484 1.799344 7 6 0 -0.617294 -1.314676 2.118423 8 6 0 -0.816622 -1.321535 3.639827 9 1 0 -1.349565 -2.225636 3.956324 10 1 0 0.131530 -1.295409 4.187259 11 1 0 -1.410702 -0.457474 3.963311 12 1 0 -1.597772 -1.461360 1.652285 13 1 0 -0.009097 -2.183535 1.824896 14 1 0 -0.528031 0.829661 1.933578 15 6 0 -1.492565 0.096795 -0.511315 16 1 0 -1.513639 0.141646 -1.606523 17 1 0 -2.099417 -0.762450 -0.210878 18 1 0 -1.986439 1.002737 -0.135235 19 6 0 0.759184 1.184802 -0.603105 20 1 0 0.619687 1.226167 -1.689755 21 1 0 0.422087 2.145867 -0.191719 22 1 0 1.833265 1.097988 -0.414721 23 1 0 0.399054 -0.919509 -0.383322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556748 0.000000 3 C 2.568424 1.539207 0.000000 4 H 3.525053 2.189755 1.094526 0.000000 5 H 2.804626 2.186233 1.098550 1.768578 0.000000 6 H 2.868251 2.198582 1.093817 1.758937 1.771267 7 C 2.568686 1.546345 2.533535 2.727908 2.852148 8 C 3.956333 2.598089 3.132153 2.745238 3.614973 9 H 4.733245 3.537393 4.126495 3.735274 4.450831 10 H 4.393223 2.922871 2.880308 2.177022 3.294883 11 H 4.221629 2.846146 3.511182 3.092962 4.240130 12 H 2.709242 2.174432 3.479251 3.770229 3.799916 13 H 2.859472 2.166288 2.735475 2.987620 2.608865 14 H 2.155305 1.103153 2.149426 2.535378 3.072733 15 C 1.539541 2.573587 3.935975 4.752908 4.277723 16 H 2.180804 3.524264 4.738280 5.652119 4.941729 17 H 2.209683 2.866109 4.330851 5.010332 4.608528 18 H 2.184643 2.833912 4.208662 4.919979 4.784967 19 C 1.539246 2.578296 2.968328 4.010411 3.223163 20 H 2.179590 3.526028 4.011673 5.074975 4.121427 21 H 2.188141 2.818083 3.227120 4.123025 3.779643 22 H 2.203970 2.892150 2.692604 3.740199 2.736014 23 H 1.102185 2.157483 2.860203 3.824387 2.662759 6 7 8 9 10 6 H 0.000000 7 C 3.497496 0.000000 8 C 4.075083 1.534421 0.000000 9 H 5.119275 2.178060 1.096174 0.000000 10 H 3.806036 2.200270 1.095151 1.764170 0.000000 11 H 4.260421 2.183553 1.097349 1.769233 1.769398 12 H 4.339220 1.095508 2.140110 2.440148 3.073128 13 H 3.779150 1.100444 2.165437 2.518256 2.527707 14 H 2.473437 2.154140 2.760835 3.755164 3.167020 15 C 4.241110 3.110285 4.438528 5.037255 5.162607 16 H 4.930335 4.098723 5.490985 6.047827 6.191899 17 H 4.858503 2.815544 4.097080 4.479817 4.960320 18 H 4.369496 3.510546 4.584953 5.250605 5.333968 19 C 2.675952 3.943196 5.173718 6.071762 5.430744 20 H 3.731119 4.742175 6.079326 6.904426 6.413730 21 H 2.724245 4.288640 5.313946 6.281326 5.576939 22 H 2.216557 4.271184 5.414365 6.346883 5.459164 23 H 3.320759 2.729075 4.221993 4.857589 4.593809 11 12 13 14 15 11 H 0.000000 12 H 2.526584 0.000000 13 H 3.084899 1.753630 0.000000 14 H 2.560398 2.544061 3.059485 0.000000 15 C 4.509567 2.668347 3.585869 2.728538 0.000000 16 H 5.602909 3.632703 4.409619 3.738597 1.096329 17 H 4.241602 2.052193 3.245503 3.098832 1.093999 18 H 4.388823 3.068886 4.231349 2.537104 1.098216 19 C 5.315791 4.200499 4.222692 2.866672 2.502510 20 H 6.238131 4.827955 4.937023 3.821390 2.669421 21 H 5.234575 4.526839 4.795453 2.674325 2.822540 22 H 5.666565 4.753398 4.379335 3.340992 3.474603 23 H 4.730953 2.902518 2.576931 3.047476 2.151157 16 17 18 19 20 16 H 0.000000 17 H 1.763051 0.000000 18 H 1.769098 1.770415 0.000000 19 C 2.694577 3.480981 2.791146 0.000000 20 H 2.394618 3.679022 3.042754 1.096348 0.000000 21 H 3.124998 3.849241 2.666634 1.098416 1.768899 22 H 3.679232 4.355315 3.831100 1.093927 1.764912 23 H 2.506125 2.509335 3.073622 2.146187 2.521779 21 22 23 21 H 0.000000 22 H 1.771779 0.000000 23 H 3.071444 2.475529 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150827 -0.193324 -0.312162 2 6 0 0.246748 0.260806 0.201662 3 6 0 0.503291 1.755489 -0.061524 4 1 0 1.508874 2.049433 0.255316 5 1 0 0.414022 1.984938 -1.132130 6 1 0 -0.201336 2.395526 0.477261 7 6 0 1.384636 -0.595412 -0.401069 8 6 0 2.760599 -0.393814 0.247415 9 1 0 3.496361 -1.082567 -0.183713 10 1 0 3.145707 0.621756 0.107180 11 1 0 2.719671 -0.587292 1.326796 12 1 0 1.128731 -1.657416 -0.318612 13 1 0 1.453016 -0.382889 -1.478629 14 1 0 0.255091 0.105818 1.293841 15 6 0 -1.501748 -1.626182 0.128246 16 1 0 -2.494373 -1.909633 -0.240926 17 1 0 -0.793241 -2.372769 -0.242507 18 1 0 -1.524107 -1.701507 1.223648 19 6 0 -2.283453 0.751105 0.128849 20 1 0 -3.255617 0.360276 -0.193841 21 1 0 -2.313931 0.845475 1.222780 22 1 0 -2.179489 1.755754 -0.291327 23 1 0 -1.114848 -0.176913 -1.413637 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7328503 1.6393361 1.2362381 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2094051837 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000212 0.000032 -0.000150 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.393643397 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000833 0.000004130 -0.000010881 2 6 0.000001918 0.000004663 0.000008101 3 6 -0.000000720 -0.000002902 0.000000299 4 1 -0.000001662 -0.000000729 0.000002734 5 1 0.000000087 -0.000000148 0.000002419 6 1 -0.000000508 0.000000047 -0.000001643 7 6 -0.000000883 -0.000003573 0.000001787 8 6 -0.000002253 0.000001545 -0.000001852 9 1 -0.000001214 -0.000000062 0.000000357 10 1 0.000001078 0.000001632 -0.000000520 11 1 -0.000001023 -0.000000043 0.000000286 12 1 -0.000001474 0.000002372 -0.000008341 13 1 -0.000000710 -0.000000076 0.000000158 14 1 0.000000116 -0.000000909 -0.000000245 15 6 0.000001617 -0.000000497 0.000002616 16 1 -0.000000404 -0.000000084 -0.000001774 17 1 0.000000976 -0.000003422 0.000005374 18 1 0.000000795 -0.000000443 -0.000001560 19 6 0.000000178 -0.000001135 0.000002390 20 1 0.000001528 -0.000000149 -0.000000932 21 1 0.000000678 -0.000000847 -0.000001547 22 1 0.000001172 -0.000000089 0.000002136 23 1 -0.000000125 0.000000718 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010881 RMS 0.000002547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012394 RMS 0.000002883 Search for a local minimum. Step number 14 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -8.28D-08 DEPred=-9.03D-08 R= 9.17D-01 Trust test= 9.17D-01 RLast= 1.16D-02 DXMaxT set to 7.87D-01 ITU= 0 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00013 0.00235 0.00239 0.00283 0.00344 Eigenvalues --- 0.00408 0.03349 0.03382 0.03685 0.04441 Eigenvalues --- 0.04631 0.05001 0.05127 0.05200 0.05269 Eigenvalues --- 0.05298 0.05373 0.05439 0.05455 0.05499 Eigenvalues --- 0.05528 0.05630 0.08788 0.12398 0.13866 Eigenvalues --- 0.15649 0.15884 0.15997 0.16000 0.16001 Eigenvalues --- 0.16006 0.16009 0.16056 0.16082 0.16179 Eigenvalues --- 0.16515 0.16766 0.18283 0.21838 0.23314 Eigenvalues --- 0.26656 0.27551 0.28529 0.28876 0.30590 Eigenvalues --- 0.31437 0.31949 0.34025 0.34795 0.34808 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34814 Eigenvalues --- 0.34814 0.34820 0.34839 0.34880 0.34928 Eigenvalues --- 0.35490 0.36006 0.36308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.79819574D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23352 -0.26057 0.02705 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026020 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94183 0.00000 -0.00002 0.00004 0.00002 2.94184 R2 2.90931 -0.00000 -0.00000 -0.00000 -0.00000 2.90931 R3 2.90875 -0.00000 -0.00000 -0.00001 -0.00001 2.90874 R4 2.08283 -0.00000 0.00000 -0.00000 -0.00000 2.08282 R5 2.90868 -0.00000 0.00000 -0.00001 -0.00000 2.90868 R6 2.92217 -0.00000 0.00001 -0.00000 0.00001 2.92218 R7 2.08466 -0.00000 -0.00000 -0.00000 -0.00000 2.08465 R8 2.06836 0.00000 0.00001 0.00000 0.00001 2.06836 R9 2.07596 -0.00000 -0.00000 0.00000 -0.00000 2.07596 R10 2.06701 0.00000 0.00000 -0.00000 0.00000 2.06702 R11 2.89964 -0.00000 -0.00001 0.00001 -0.00001 2.89963 R12 2.07021 0.00000 0.00001 -0.00000 0.00000 2.07021 R13 2.07954 -0.00000 -0.00000 0.00000 -0.00000 2.07954 R14 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R15 2.06954 0.00000 0.00001 0.00000 0.00001 2.06954 R16 2.07369 -0.00000 -0.00000 -0.00000 -0.00000 2.07369 R17 2.07176 0.00000 -0.00000 0.00000 0.00000 2.07176 R18 2.06736 0.00000 0.00001 -0.00000 0.00001 2.06736 R19 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07532 R20 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R21 2.07571 -0.00000 -0.00000 -0.00000 -0.00000 2.07570 R22 2.06722 0.00000 0.00000 -0.00000 0.00000 2.06722 A1 1.96245 -0.00001 -0.00003 -0.00001 -0.00004 1.96240 A2 1.96822 0.00000 0.00003 0.00000 0.00003 1.96825 A3 1.87151 0.00000 -0.00000 -0.00001 -0.00001 1.87150 A4 1.89797 0.00001 -0.00001 0.00003 0.00002 1.89799 A5 1.88302 0.00000 0.00000 -0.00000 -0.00000 1.88302 A6 1.87676 -0.00000 0.00001 -0.00001 -0.00000 1.87676 A7 1.95678 0.00001 0.00003 0.00001 0.00004 1.95682 A8 1.95028 -0.00001 -0.00001 -0.00001 -0.00002 1.95026 A9 1.86772 0.00000 0.00001 -0.00000 0.00001 1.86773 A10 1.92665 0.00000 -0.00002 -0.00002 -0.00004 1.92661 A11 1.88017 -0.00000 -0.00001 0.00002 0.00001 1.88018 A12 1.87816 0.00000 0.00000 0.00001 0.00001 1.87816 A13 1.94381 -0.00000 -0.00001 0.00000 -0.00001 1.94379 A14 1.93469 0.00000 -0.00001 0.00001 0.00001 1.93470 A15 1.95694 -0.00000 0.00002 -0.00002 -0.00000 1.95694 A16 1.87620 -0.00000 -0.00001 0.00000 -0.00000 1.87620 A17 1.86723 0.00000 0.00001 0.00000 0.00001 1.86724 A18 1.88124 -0.00000 -0.00000 0.00000 0.00000 1.88124 A19 2.00687 -0.00000 -0.00003 -0.00000 -0.00003 2.00684 A20 1.91297 -0.00000 0.00002 -0.00003 -0.00000 1.91297 A21 1.89702 0.00000 -0.00001 -0.00000 -0.00001 1.89701 A22 1.88076 0.00001 0.00003 0.00002 0.00005 1.88081 A23 1.91000 0.00000 0.00001 0.00000 0.00001 1.91001 A24 1.84984 -0.00000 -0.00002 0.00001 -0.00001 1.84983 A25 1.93170 0.00000 0.00002 0.00000 0.00002 1.93173 A26 1.96390 -0.00000 -0.00002 -0.00001 -0.00003 1.96387 A27 1.93809 0.00000 -0.00001 0.00001 0.00000 1.93810 A28 1.87159 0.00000 0.00001 -0.00000 0.00001 1.87159 A29 1.87666 -0.00000 0.00001 -0.00000 0.00000 1.87666 A30 1.87819 0.00000 -0.00001 -0.00000 -0.00001 1.87818 A31 1.92909 0.00000 0.00001 0.00002 0.00003 1.92912 A32 1.97206 -0.00001 -0.00002 -0.00001 -0.00003 1.97203 A33 1.93244 0.00000 -0.00001 -0.00000 -0.00001 1.93243 A34 1.87110 0.00000 0.00002 -0.00000 0.00002 1.87112 A35 1.87518 -0.00000 0.00001 -0.00000 0.00000 1.87518 A36 1.88011 0.00000 -0.00001 0.00000 -0.00001 1.88010 A37 1.92776 0.00000 -0.00000 0.00000 0.00000 1.92776 A38 1.93743 0.00000 -0.00001 0.00000 -0.00000 1.93742 A39 1.96439 -0.00000 0.00001 -0.00001 -0.00000 1.96439 A40 1.87460 -0.00000 0.00000 -0.00000 -0.00000 1.87460 A41 1.87403 0.00000 0.00000 0.00000 0.00000 1.87404 A42 1.88206 -0.00000 -0.00000 0.00000 0.00000 1.88206 D1 -2.99410 -0.00001 0.00001 -0.00001 0.00001 -2.99410 D2 1.11551 -0.00001 0.00003 0.00001 0.00004 1.11556 D3 -0.93626 -0.00000 0.00003 0.00001 0.00004 -0.93622 D4 -0.84042 -0.00000 0.00001 0.00002 0.00002 -0.84040 D5 -3.01399 -0.00000 0.00002 0.00004 0.00006 -3.01393 D6 1.21742 0.00000 0.00002 0.00004 0.00006 1.21748 D7 1.22215 -0.00000 0.00003 0.00000 0.00004 1.22219 D8 -0.95142 -0.00000 0.00005 0.00003 0.00008 -0.95134 D9 -3.00320 0.00000 0.00005 0.00003 0.00008 -3.00312 D10 3.13134 0.00000 0.00032 -0.00002 0.00031 3.13165 D11 -1.05514 0.00000 0.00035 -0.00002 0.00033 -1.05481 D12 1.05554 0.00000 0.00032 -0.00002 0.00029 1.05584 D13 0.93892 0.00000 0.00031 -0.00003 0.00028 0.93920 D14 3.03563 0.00000 0.00033 -0.00003 0.00030 3.03593 D15 -1.13688 -0.00000 0.00030 -0.00004 0.00026 -1.13661 D16 -1.09170 -0.00000 0.00030 -0.00003 0.00027 -1.09143 D17 1.00501 -0.00000 0.00033 -0.00003 0.00030 1.00531 D18 3.11569 -0.00000 0.00029 -0.00004 0.00026 3.11595 D19 -3.07391 0.00000 -0.00014 -0.00002 -0.00016 -3.07407 D20 -0.99651 0.00000 -0.00014 -0.00002 -0.00016 -0.99667 D21 1.11493 0.00000 -0.00015 -0.00002 -0.00016 1.11477 D22 -0.88485 -0.00000 -0.00016 -0.00001 -0.00018 -0.88503 D23 1.19255 -0.00000 -0.00017 -0.00001 -0.00018 1.19237 D24 -2.97919 -0.00000 -0.00017 -0.00001 -0.00018 -2.97937 D25 1.14978 -0.00000 -0.00016 -0.00001 -0.00017 1.14961 D26 -3.05600 -0.00000 -0.00017 -0.00001 -0.00017 -3.05617 D27 -0.94456 -0.00000 -0.00017 -0.00001 -0.00017 -0.94473 D28 -3.08824 0.00000 -0.00006 -0.00001 -0.00007 -3.08831 D29 -1.00012 0.00000 -0.00008 -0.00000 -0.00009 -1.00021 D30 1.10320 0.00000 -0.00008 -0.00000 -0.00008 1.10311 D31 -0.90162 -0.00000 -0.00007 -0.00003 -0.00010 -0.90173 D32 1.18649 -0.00000 -0.00009 -0.00003 -0.00012 1.18637 D33 -2.99338 -0.00000 -0.00009 -0.00003 -0.00011 -2.99349 D34 1.14452 -0.00000 -0.00008 -0.00002 -0.00011 1.14442 D35 -3.05055 -0.00000 -0.00010 -0.00002 -0.00012 -3.05067 D36 -0.94723 -0.00000 -0.00010 -0.00002 -0.00012 -0.94735 D37 -2.94918 0.00000 0.00037 -0.00001 0.00036 -2.94883 D38 -0.82777 0.00000 0.00040 -0.00001 0.00039 -0.82738 D39 1.18660 0.00000 0.00039 -0.00002 0.00038 1.18697 D40 1.14371 -0.00000 0.00035 -0.00000 0.00035 1.14406 D41 -3.01807 0.00000 0.00039 -0.00000 0.00039 -3.01768 D42 -1.00370 -0.00000 0.00037 -0.00000 0.00037 -1.00333 D43 -0.90369 -0.00000 0.00037 -0.00002 0.00036 -0.90333 D44 1.21773 0.00000 0.00041 -0.00001 0.00039 1.21812 D45 -3.05109 -0.00000 0.00039 -0.00002 0.00038 -3.05071 D46 3.07195 -0.00000 0.00027 0.00003 0.00030 3.07225 D47 -1.11761 -0.00000 0.00028 0.00003 0.00031 -1.11729 D48 0.98898 -0.00000 0.00026 0.00003 0.00028 0.98926 D49 0.93313 0.00000 0.00024 0.00005 0.00030 0.93343 D50 3.02677 0.00000 0.00025 0.00005 0.00030 3.02707 D51 -1.14984 0.00000 0.00023 0.00005 0.00027 -1.14956 D52 -1.07079 -0.00000 0.00024 0.00003 0.00028 -1.07052 D53 1.02284 -0.00000 0.00025 0.00003 0.00028 1.02312 D54 3.12942 -0.00000 0.00023 0.00003 0.00025 3.12968 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-4.587781D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5567 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5395 -DE/DX = 0.0 ! ! R3 R(1,19) 1.5392 -DE/DX = 0.0 ! ! R4 R(1,23) 1.1022 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5463 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1032 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0945 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0938 -DE/DX = 0.0 ! ! R11 R(7,8) 1.5344 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0955 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1004 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0962 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0952 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0973 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0963 -DE/DX = 0.0 ! ! R18 R(15,17) 1.094 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0982 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0963 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0984 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.44 -DE/DX = 0.0 ! ! A2 A(2,1,19) 112.7705 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.2295 -DE/DX = 0.0 ! ! A4 A(15,1,19) 108.7454 -DE/DX = 0.0 ! ! A5 A(15,1,23) 107.8893 -DE/DX = 0.0 ! ! A6 A(19,1,23) 107.5303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1154 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.7428 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.0127 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.3891 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.7256 -DE/DX = 0.0 ! ! A12 A(7,2,14) 107.6104 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3719 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.8497 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.1245 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.4984 -DE/DX = 0.0 ! ! A17 A(4,3,6) 106.9843 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.7871 -DE/DX = 0.0 ! ! A19 A(2,7,8) 114.9854 -DE/DX = 0.0 ! ! A20 A(2,7,12) 109.6054 -DE/DX = 0.0 ! ! A21 A(2,7,13) 108.691 -DE/DX = 0.0 ! ! A22 A(8,7,12) 107.7598 -DE/DX = 0.0 ! ! A23 A(8,7,13) 109.4352 -DE/DX = 0.0 ! ! A24 A(12,7,13) 105.9881 -DE/DX = 0.0 ! ! A25 A(7,8,9) 110.6785 -DE/DX = 0.0 ! ! A26 A(7,8,10) 112.523 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.0446 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.234 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.5246 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.6121 -DE/DX = 0.0 ! ! A31 A(1,15,16) 110.5289 -DE/DX = 0.0 ! ! A32 A(1,15,17) 112.9907 -DE/DX = 0.0 ! ! A33 A(1,15,18) 110.7204 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.2061 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.4399 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7225 -DE/DX = 0.0 ! ! A37 A(1,19,20) 110.4523 -DE/DX = 0.0 ! ! A38 A(1,19,21) 111.0064 -DE/DX = 0.0 ! ! A39 A(1,19,22) 112.5513 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.4067 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.3741 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.8343 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -171.5493 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 63.9142 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) -53.6438 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -48.1526 -DE/DX = 0.0 ! ! D5 D(19,1,2,7) -172.6891 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 69.7529 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 70.024 -DE/DX = 0.0 ! ! D8 D(23,1,2,7) -54.5124 -DE/DX = 0.0 ! ! D9 D(23,1,2,14) -172.0705 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 179.4126 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) -60.4549 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) 60.4781 -DE/DX = 0.0 ! ! D13 D(19,1,15,16) 53.796 -DE/DX = 0.0 ! ! D14 D(19,1,15,17) 173.9285 -DE/DX = 0.0 ! ! D15 D(19,1,15,18) -65.1384 -DE/DX = 0.0 ! ! D16 D(23,1,15,16) -62.5496 -DE/DX = 0.0 ! ! D17 D(23,1,15,17) 57.5829 -DE/DX = 0.0 ! ! D18 D(23,1,15,18) 178.5159 -DE/DX = 0.0 ! ! D19 D(2,1,19,20) -176.1221 -DE/DX = 0.0 ! ! D20 D(2,1,19,21) -57.0956 -DE/DX = 0.0 ! ! D21 D(2,1,19,22) 63.881 -DE/DX = 0.0 ! ! D22 D(15,1,19,20) -50.6983 -DE/DX = 0.0 ! ! D23 D(15,1,19,21) 68.3282 -DE/DX = 0.0 ! ! D24 D(15,1,19,22) -170.6952 -DE/DX = 0.0 ! ! D25 D(23,1,19,20) 65.8777 -DE/DX = 0.0 ! ! D26 D(23,1,19,21) -175.0958 -DE/DX = 0.0 ! ! D27 D(23,1,19,22) -54.1192 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -176.9429 -DE/DX = 0.0 ! ! D29 D(1,2,3,5) -57.3029 -DE/DX = 0.0 ! ! D30 D(1,2,3,6) 63.2084 -DE/DX = 0.0 ! ! D31 D(7,2,3,4) -51.6592 -DE/DX = 0.0 ! ! D32 D(7,2,3,5) 67.9807 -DE/DX = 0.0 ! ! D33 D(7,2,3,6) -171.5079 -DE/DX = 0.0 ! ! D34 D(14,2,3,4) 65.5764 -DE/DX = 0.0 ! ! D35 D(14,2,3,5) -174.7836 -DE/DX = 0.0 ! ! D36 D(14,2,3,6) -54.2722 -DE/DX = 0.0 ! ! D37 D(1,2,7,8) -168.9757 -DE/DX = 0.0 ! ! D38 D(1,2,7,12) -47.4276 -DE/DX = 0.0 ! ! D39 D(1,2,7,13) 67.9871 -DE/DX = 0.0 ! ! D40 D(3,2,7,8) 65.5295 -DE/DX = 0.0 ! ! D41 D(3,2,7,12) -172.9224 -DE/DX = 0.0 ! ! D42 D(3,2,7,13) -57.5076 -DE/DX = 0.0 ! ! D43 D(14,2,7,8) -51.7774 -DE/DX = 0.0 ! ! D44 D(14,2,7,12) 69.7707 -DE/DX = 0.0 ! ! D45 D(14,2,7,13) -174.8145 -DE/DX = 0.0 ! ! D46 D(2,7,8,9) 176.0095 -DE/DX = 0.0 ! ! D47 D(2,7,8,10) -64.0341 -DE/DX = 0.0 ! ! D48 D(2,7,8,11) 56.6642 -DE/DX = 0.0 ! ! D49 D(12,7,8,9) 53.4644 -DE/DX = 0.0 ! ! D50 D(12,7,8,10) 173.4209 -DE/DX = 0.0 ! ! D51 D(12,7,8,11) -65.8809 -DE/DX = 0.0 ! ! D52 D(13,7,8,9) -61.3518 -DE/DX = 0.0 ! ! D53 D(13,7,8,10) 58.6046 -DE/DX = 0.0 ! ! D54 D(13,7,8,11) 179.3028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041928 0.015915 -0.002103 2 6 0 0.040481 -0.035124 1.551625 3 6 0 1.487660 0.094053 2.059706 4 1 0 1.537509 0.002762 3.149279 5 1 0 2.123679 -0.693385 1.632818 6 1 0 1.931045 1.059484 1.799344 7 6 0 -0.617294 -1.314676 2.118423 8 6 0 -0.816622 -1.321535 3.639827 9 1 0 -1.349565 -2.225636 3.956324 10 1 0 0.131530 -1.295409 4.187259 11 1 0 -1.410702 -0.457474 3.963311 12 1 0 -1.597772 -1.461360 1.652285 13 1 0 -0.009097 -2.183535 1.824896 14 1 0 -0.528031 0.829661 1.933578 15 6 0 -1.492565 0.096795 -0.511315 16 1 0 -1.513639 0.141646 -1.606523 17 1 0 -2.099417 -0.762450 -0.210878 18 1 0 -1.986439 1.002737 -0.135235 19 6 0 0.759184 1.184802 -0.603105 20 1 0 0.619687 1.226167 -1.689755 21 1 0 0.422087 2.145867 -0.191719 22 1 0 1.833265 1.097988 -0.414721 23 1 0 0.399054 -0.919509 -0.383322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556748 0.000000 3 C 2.568424 1.539207 0.000000 4 H 3.525053 2.189755 1.094526 0.000000 5 H 2.804626 2.186233 1.098550 1.768578 0.000000 6 H 2.868251 2.198582 1.093817 1.758937 1.771267 7 C 2.568686 1.546345 2.533535 2.727908 2.852148 8 C 3.956333 2.598089 3.132153 2.745238 3.614973 9 H 4.733245 3.537393 4.126495 3.735274 4.450831 10 H 4.393223 2.922871 2.880308 2.177022 3.294883 11 H 4.221629 2.846146 3.511182 3.092962 4.240130 12 H 2.709242 2.174432 3.479251 3.770229 3.799916 13 H 2.859472 2.166288 2.735475 2.987620 2.608865 14 H 2.155305 1.103153 2.149426 2.535378 3.072733 15 C 1.539541 2.573587 3.935975 4.752908 4.277723 16 H 2.180804 3.524264 4.738280 5.652119 4.941729 17 H 2.209683 2.866109 4.330851 5.010332 4.608528 18 H 2.184643 2.833912 4.208662 4.919979 4.784967 19 C 1.539246 2.578296 2.968328 4.010411 3.223163 20 H 2.179590 3.526028 4.011673 5.074975 4.121427 21 H 2.188141 2.818083 3.227120 4.123025 3.779643 22 H 2.203970 2.892150 2.692604 3.740199 2.736014 23 H 1.102185 2.157483 2.860203 3.824387 2.662759 6 7 8 9 10 6 H 0.000000 7 C 3.497496 0.000000 8 C 4.075083 1.534421 0.000000 9 H 5.119275 2.178060 1.096174 0.000000 10 H 3.806036 2.200270 1.095151 1.764170 0.000000 11 H 4.260421 2.183553 1.097349 1.769233 1.769398 12 H 4.339220 1.095508 2.140110 2.440148 3.073128 13 H 3.779150 1.100444 2.165437 2.518256 2.527707 14 H 2.473437 2.154140 2.760835 3.755164 3.167020 15 C 4.241110 3.110285 4.438528 5.037255 5.162607 16 H 4.930335 4.098723 5.490985 6.047827 6.191899 17 H 4.858503 2.815544 4.097080 4.479817 4.960320 18 H 4.369496 3.510546 4.584953 5.250605 5.333968 19 C 2.675952 3.943196 5.173718 6.071762 5.430744 20 H 3.731119 4.742175 6.079326 6.904426 6.413730 21 H 2.724245 4.288640 5.313946 6.281326 5.576939 22 H 2.216557 4.271184 5.414365 6.346883 5.459164 23 H 3.320759 2.729075 4.221993 4.857589 4.593809 11 12 13 14 15 11 H 0.000000 12 H 2.526584 0.000000 13 H 3.084899 1.753630 0.000000 14 H 2.560398 2.544061 3.059485 0.000000 15 C 4.509567 2.668347 3.585869 2.728538 0.000000 16 H 5.602909 3.632703 4.409619 3.738597 1.096329 17 H 4.241602 2.052193 3.245503 3.098832 1.093999 18 H 4.388823 3.068886 4.231349 2.537104 1.098216 19 C 5.315791 4.200499 4.222692 2.866672 2.502510 20 H 6.238131 4.827955 4.937023 3.821390 2.669421 21 H 5.234575 4.526839 4.795453 2.674325 2.822540 22 H 5.666565 4.753398 4.379335 3.340992 3.474603 23 H 4.730953 2.902518 2.576931 3.047476 2.151157 16 17 18 19 20 16 H 0.000000 17 H 1.763051 0.000000 18 H 1.769098 1.770415 0.000000 19 C 2.694577 3.480981 2.791146 0.000000 20 H 2.394618 3.679022 3.042754 1.096348 0.000000 21 H 3.124998 3.849241 2.666634 1.098416 1.768899 22 H 3.679232 4.355315 3.831100 1.093927 1.764912 23 H 2.506125 2.509335 3.073622 2.146187 2.521779 21 22 23 21 H 0.000000 22 H 1.771779 0.000000 23 H 3.071444 2.475529 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150827 -0.193324 -0.312162 2 6 0 0.246748 0.260806 0.201662 3 6 0 0.503291 1.755489 -0.061524 4 1 0 1.508874 2.049433 0.255316 5 1 0 0.414022 1.984938 -1.132130 6 1 0 -0.201336 2.395526 0.477261 7 6 0 1.384636 -0.595412 -0.401069 8 6 0 2.760599 -0.393814 0.247415 9 1 0 3.496361 -1.082567 -0.183713 10 1 0 3.145707 0.621756 0.107180 11 1 0 2.719671 -0.587292 1.326796 12 1 0 1.128731 -1.657416 -0.318612 13 1 0 1.453016 -0.382889 -1.478629 14 1 0 0.255091 0.105818 1.293841 15 6 0 -1.501748 -1.626182 0.128246 16 1 0 -2.494373 -1.909633 -0.240926 17 1 0 -0.793241 -2.372769 -0.242507 18 1 0 -1.524107 -1.701507 1.223648 19 6 0 -2.283453 0.751105 0.128849 20 1 0 -3.255617 0.360276 -0.193841 21 1 0 -2.313931 0.845475 1.222780 22 1 0 -2.179489 1.755754 -0.291327 23 1 0 -1.114848 -0.176913 -1.413637 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7328503 1.6393361 1.2362381 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18294 -10.18112 -10.17386 -10.16976 -10.16777 Alpha occ. eigenvalues -- -10.16748 -10.16663 -0.81398 -0.75665 -0.70990 Alpha occ. eigenvalues -- -0.67490 -0.63572 -0.58250 -0.54385 -0.46028 Alpha occ. eigenvalues -- -0.44564 -0.43878 -0.41500 -0.40327 -0.39277 Alpha occ. eigenvalues -- -0.37793 -0.36677 -0.35743 -0.35218 -0.34165 Alpha occ. eigenvalues -- -0.32805 -0.31081 -0.30030 -0.29856 Alpha virt. eigenvalues -- 0.08505 0.11203 0.11610 0.12762 0.14085 Alpha virt. eigenvalues -- 0.15190 0.16070 0.16866 0.17319 0.17685 Alpha virt. eigenvalues -- 0.18311 0.18931 0.19655 0.20356 0.22681 Alpha virt. eigenvalues -- 0.23525 0.24482 0.25316 0.26944 0.27490 Alpha virt. eigenvalues -- 0.28781 0.29608 0.49629 0.50694 0.51241 Alpha virt. eigenvalues -- 0.52381 0.53094 0.55100 0.59086 0.61836 Alpha virt. eigenvalues -- 0.62188 0.63560 0.66953 0.68794 0.69709 Alpha virt. eigenvalues -- 0.74031 0.75169 0.80910 0.81069 0.82787 Alpha virt. eigenvalues -- 0.85344 0.87283 0.88199 0.89128 0.89915 Alpha virt. eigenvalues -- 0.90980 0.91181 0.92063 0.93034 0.93763 Alpha virt. eigenvalues -- 0.94710 0.95385 0.97684 0.98057 0.99198 Alpha virt. eigenvalues -- 1.00934 1.02040 1.04720 1.06147 1.09181 Alpha virt. eigenvalues -- 1.27274 1.35413 1.40280 1.41917 1.45905 Alpha virt. eigenvalues -- 1.54802 1.57812 1.62546 1.69218 1.72606 Alpha virt. eigenvalues -- 1.76569 1.79847 1.81278 1.89511 1.90465 Alpha virt. eigenvalues -- 1.91346 1.95802 1.99281 2.00095 2.01749 Alpha virt. eigenvalues -- 2.02487 2.04204 2.09327 2.12286 2.15045 Alpha virt. eigenvalues -- 2.20638 2.25283 2.27051 2.30086 2.30887 Alpha virt. eigenvalues -- 2.34940 2.35846 2.40378 2.46542 2.49872 Alpha virt. eigenvalues -- 2.53829 2.55768 2.65986 2.76468 2.79887 Alpha virt. eigenvalues -- 2.80888 4.12536 4.21787 4.27941 4.29180 Alpha virt. eigenvalues -- 4.41332 4.48985 4.64272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867221 0.395002 -0.043973 0.004529 -0.005289 -0.006142 2 C 0.395002 4.879595 0.373552 -0.029446 -0.035319 -0.026174 3 C -0.043973 0.373552 5.132009 0.369377 0.370587 0.370333 4 H 0.004529 -0.029446 0.369377 0.577677 -0.032162 -0.030930 5 H -0.005289 -0.035319 0.370587 -0.032162 0.586361 -0.032155 6 H -0.006142 -0.026174 0.370333 -0.030930 -0.032155 0.573840 7 C -0.037151 0.390642 -0.050707 -0.006372 -0.005028 0.004892 8 C 0.003750 -0.037154 -0.005281 0.002048 -0.000149 0.000089 9 H -0.000111 0.003821 0.000152 -0.000131 -0.000018 0.000001 10 H 0.000007 -0.004525 0.001221 0.004475 0.000197 -0.000153 11 H 0.000071 -0.004807 -0.000345 0.000346 0.000055 -0.000029 12 H -0.005961 -0.038021 0.005653 0.000037 -0.000028 -0.000179 13 H -0.004616 -0.038450 -0.008251 -0.000065 0.005407 -0.000001 14 H -0.045587 0.366873 -0.048699 -0.002613 0.005992 -0.003830 15 C 0.377842 -0.041580 0.004593 -0.000132 0.000029 -0.000002 16 H -0.029266 0.004373 -0.000141 0.000002 0.000002 -0.000002 17 H -0.028762 -0.003929 -0.000010 -0.000001 -0.000002 -0.000001 18 H -0.034848 -0.006735 0.000050 -0.000001 0.000011 -0.000006 19 C 0.374564 -0.042172 -0.006427 0.000276 -0.001331 0.002652 20 H -0.029356 0.004503 0.000281 -0.000003 -0.000056 -0.000020 21 H -0.034967 -0.005463 -0.001355 -0.000055 0.000207 0.001070 22 H -0.026343 -0.005675 0.002542 -0.000014 0.001022 0.000860 23 H 0.371064 -0.046679 -0.004867 -0.000114 0.005072 -0.000059 7 8 9 10 11 12 1 C -0.037151 0.003750 -0.000111 0.000007 0.000071 -0.005961 2 C 0.390642 -0.037154 0.003821 -0.004525 -0.004807 -0.038021 3 C -0.050707 -0.005281 0.000152 0.001221 -0.000345 0.005653 4 H -0.006372 0.002048 -0.000131 0.004475 0.000346 0.000037 5 H -0.005028 -0.000149 -0.000018 0.000197 0.000055 -0.000028 6 H 0.004892 0.000089 0.000001 -0.000153 -0.000029 -0.000179 7 C 5.006124 0.366702 -0.027650 -0.033042 -0.036044 0.373021 8 C 0.366702 5.078306 0.370914 0.376883 0.376673 -0.038908 9 H -0.027650 0.370914 0.580269 -0.031327 -0.031193 -0.003630 10 H -0.033042 0.376883 -0.031327 0.573779 -0.033103 0.005066 11 H -0.036044 0.376673 -0.031193 -0.033103 0.580119 -0.003899 12 H 0.373021 -0.038908 -0.003630 0.005066 -0.003899 0.607598 13 H 0.368941 -0.039603 -0.002114 -0.004728 0.005341 -0.039063 14 H -0.048825 -0.005369 0.000012 -0.000193 0.005955 -0.002847 15 C -0.006883 0.000186 0.000001 -0.000006 -0.000010 0.001521 16 H 0.000225 0.000000 -0.000000 0.000000 -0.000000 -0.000173 17 H -0.000092 -0.000193 0.000007 0.000001 0.000019 0.005884 18 H -0.000157 -0.000037 0.000000 0.000001 0.000001 0.000312 19 C 0.004073 -0.000126 0.000001 0.000000 -0.000001 0.000109 20 H -0.000109 0.000001 -0.000000 0.000000 0.000000 -0.000004 21 H 0.000033 0.000001 0.000000 0.000000 -0.000001 -0.000003 22 H -0.000011 -0.000001 0.000000 0.000000 0.000000 -0.000001 23 H -0.006948 0.000030 0.000002 -0.000000 0.000012 -0.000196 13 14 15 16 17 18 1 C -0.004616 -0.045587 0.377842 -0.029266 -0.028762 -0.034848 2 C -0.038450 0.366873 -0.041580 0.004373 -0.003929 -0.006735 3 C -0.008251 -0.048699 0.004593 -0.000141 -0.000010 0.000050 4 H -0.000065 -0.002613 -0.000132 0.000002 -0.000001 -0.000001 5 H 0.005407 0.005992 0.000029 0.000002 -0.000002 0.000011 6 H -0.000001 -0.003830 -0.000002 -0.000002 -0.000001 -0.000006 7 C 0.368941 -0.048825 -0.006883 0.000225 -0.000092 -0.000157 8 C -0.039603 -0.005369 0.000186 0.000000 -0.000193 -0.000037 9 H -0.002114 0.000012 0.000001 -0.000000 0.000007 0.000000 10 H -0.004728 -0.000193 -0.000006 0.000000 0.000001 0.000001 11 H 0.005341 0.005955 -0.000010 -0.000000 0.000019 0.000001 12 H -0.039063 -0.002847 0.001521 -0.000173 0.005884 0.000312 13 H 0.618711 0.006605 -0.000166 -0.000024 0.000305 0.000049 14 H 0.006605 0.656194 -0.007369 -0.000022 -0.000006 0.006438 15 C -0.000166 -0.007369 5.123411 0.367896 0.368749 0.371326 16 H -0.000024 -0.000022 0.367896 0.583458 -0.029965 -0.031780 17 H 0.000305 -0.000006 0.368749 -0.029965 0.573104 -0.031897 18 H 0.000049 0.006438 0.371326 -0.031780 -0.031897 0.584226 19 C -0.000016 -0.004788 -0.056719 -0.005311 0.005284 -0.004956 20 H 0.000001 -0.000111 -0.005487 0.005153 0.000028 -0.000216 21 H 0.000009 0.004955 -0.004491 -0.000188 -0.000060 0.004468 22 H -0.000008 -0.000081 0.005165 0.000007 -0.000188 -0.000039 23 H 0.005773 0.007204 -0.046483 -0.003004 -0.003346 0.005910 19 20 21 22 23 1 C 0.374564 -0.029356 -0.034967 -0.026343 0.371064 2 C -0.042172 0.004503 -0.005463 -0.005675 -0.046679 3 C -0.006427 0.000281 -0.001355 0.002542 -0.004867 4 H 0.000276 -0.000003 -0.000055 -0.000014 -0.000114 5 H -0.001331 -0.000056 0.000207 0.001022 0.005072 6 H 0.002652 -0.000020 0.001070 0.000860 -0.000059 7 C 0.004073 -0.000109 0.000033 -0.000011 -0.006948 8 C -0.000126 0.000001 0.000001 -0.000001 0.000030 9 H 0.000001 -0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000001 0.000000 -0.000001 0.000000 0.000012 12 H 0.000109 -0.000004 -0.000003 -0.000001 -0.000196 13 H -0.000016 0.000001 0.000009 -0.000008 0.005773 14 H -0.004788 -0.000111 0.004955 -0.000081 0.007204 15 C -0.056719 -0.005487 -0.004491 0.005165 -0.046483 16 H -0.005311 0.005153 -0.000188 0.000007 -0.003004 17 H 0.005284 0.000028 -0.000060 -0.000188 -0.003346 18 H -0.004956 -0.000216 0.004468 -0.000039 0.005910 19 C 5.123756 0.368646 0.370773 0.370337 -0.047825 20 H 0.368646 0.584767 -0.032211 -0.030765 -0.002733 21 H 0.370773 -0.032211 0.586310 -0.032121 0.005956 22 H 0.370337 -0.030765 -0.032121 0.573354 -0.003815 23 H -0.047825 -0.002733 0.005956 -0.003815 0.649443 Mulliken charges: 1 1 C -0.061680 2 C -0.052233 3 C -0.460294 4 H 0.143274 5 H 0.136596 6 H 0.145946 7 C -0.255633 8 C -0.448764 9 H 0.140993 10 H 0.145446 11 H 0.140840 12 H 0.133712 13 H 0.125965 14 H 0.110112 15 C -0.451392 16 H 0.138761 17 H 0.145072 18 H 0.137881 19 C -0.450801 20 H 0.137689 21 H 0.137132 22 H 0.145774 23 H 0.115606 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053926 2 C 0.057878 3 C -0.034478 7 C 0.004044 8 C -0.021485 15 C -0.029679 19 C -0.030207 Electronic spatial extent (au): = 1070.7610 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0401 Z= -0.0403 Tot= 0.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6419 YY= -48.4910 ZZ= -47.8604 XY= -0.0549 XZ= 0.0391 YZ= 0.0442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3108 YY= -0.1599 ZZ= 0.4707 XY= -0.0549 XZ= 0.0391 YZ= 0.0442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8935 YYY= -0.2702 ZZZ= 0.5608 XYY= 1.0781 XXY= -0.7265 XXZ= -1.5477 XZZ= -0.2140 YZZ= 0.1870 YYZ= -0.4452 XYZ= -0.0434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -943.0610 YYYY= -431.7249 ZZZZ= -116.9004 XXXY= 5.3094 XXXZ= 0.9813 YYYX= -5.0453 YYYZ= 2.2294 ZZZX= -0.8534 ZZZY= -1.8710 XXYY= -226.6599 XXZZ= -177.3401 YYZZ= -91.6996 XXYZ= 2.0830 YYXZ= 0.5993 ZZXY= -0.6127 N-N= 3.322094051837D+02 E-N=-1.302120432455D+03 KE= 2.735396036782D+02 B after Tr= -0.000777 0.005399 -0.005674 Rot= 0.999999 -0.000338 0.001548 -0.000640 Ang= -0.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,8,B10,7,A9,2,D8,0 H,7,B11,2,A10,1,D9,0 H,7,B12,2,A11,1,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,15,B16,1,A15,2,D14,0 H,15,B17,1,A16,2,D15,0 C,1,B18,2,A17,3,D16,0 H,19,B19,1,A18,2,D17,0 H,19,B20,1,A19,2,D18,0 H,19,B21,1,A20,2,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.5567483 B2=1.53920732 B3=1.09452641 B4=1.0985503 B5=1.09381701 B6=1.54634548 B7=1.53442103 B8=1.09617424 B9=1.09515128 B10=1.09734862 B11=1.09550815 B12=1.10044352 B13=1.10315266 B14=1.53954093 B15=1.09632883 B16=1.093999 B17=1.09821577 B18=1.53924649 B19=1.09634797 B20=1.09841648 B21=1.09392666 B22=1.1021848 A1=112.1153537 A2=111.37188693 A3=110.84972563 A4=112.12453182 A5=111.74277792 A6=114.98540155 A7=110.67846372 A8=112.52295647 A9=111.04459059 A10=109.60538942 A11=108.69097365 A12=107.01273071 A13=112.44002062 A14=110.52886794 A15=112.99072273 A16=110.7204245 A17=112.77045425 A18=110.452345 A19=111.0063799 A20=112.55134984 A21=107.22953803 D1=-176.9428769 D2=-57.30291993 D3=63.20844279 D4=-124.53644317 D5=-168.97574364 D6=176.00951441 D7=-64.03405138 D8=56.66416711 D9=-47.42764784 D10=67.98713741 D11=117.90551141 D12=-171.54931654 D13=179.41257533 D14=-60.45493355 D15=60.4781399 D16=-48.15262607 D17=-176.12208342 D18=-57.09561419 D19=63.88102387 D20=70.02401384 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C7H16\BESSELMAN\06-Jun-2023\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H16 conformer 2\\0, 1\C,-0.0419277655,0.0159151512,-0.0021026408\C,0.0404812133,-0.0351235 039,1.5516248441\C,1.4876597095,0.0940533505,2.0597064315\H,1.53750855 6,0.0027617743,3.1492792804\H,2.1236790773,-0.6933847014,1.6328183314\ H,1.9310447808,1.0594841522,1.7993438048\C,-0.6172939441,-1.3146764921 ,2.118423172\C,-0.8166221745,-1.3215345293,3.6398268434\H,-1.349564568 5,-2.2256362668,3.9563239535\H,0.1315298302,-1.2954088502,4.1872586241 \H,-1.4107024717,-0.4574740295,3.9633110573\H,-1.5977719205,-1.4613597 085,1.6522847054\H,-0.0090972795,-2.1835345209,1.8248955194\H,-0.52803 06282,0.8296605907,1.9335784346\C,-1.4925647603,0.0967953184,-0.511314 7698\H,-1.5136387664,0.1416456623,-1.6065230804\H,-2.0994170134,-0.762 4495697,-0.2108777833\H,-1.9864392044,1.0027366525,-0.1352347048\C,0.7 591841458,1.1848017604,-0.6031047748\H,0.619687258,1.2261668202,-1.689 75487\H,0.4220874657,2.1458670353,-0.1917191552\H,1.8332653535,1.09798 83351,-0.4147208014\H,0.3990542209,-0.9195086509,-0.3833224215\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-276.3936434\RMSD=8.715e-09\RMSF=2.547 e-06\Dipole=-0.0082887,-0.0182203,-0.010002\Quadrupole=-0.0628578,0.19 57704,-0.1329126,-0.1162913,-0.0949683,0.2146554\PG=C01 [X(C7H16)]\\@ The archive entry for this job was punched. NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 10 minutes 40.3 seconds. Elapsed time: 0 days 0 hours 10 minutes 42.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 6 16:31:26 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" ----------------- C7H16 conformer 2 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0419277655,0.0159151512,-0.0021026408 C,0,0.0404812133,-0.0351235039,1.5516248441 C,0,1.4876597095,0.0940533505,2.0597064315 H,0,1.537508556,0.0027617743,3.1492792804 H,0,2.1236790773,-0.6933847014,1.6328183314 H,0,1.9310447808,1.0594841522,1.7993438048 C,0,-0.6172939441,-1.3146764921,2.118423172 C,0,-0.8166221745,-1.3215345293,3.6398268434 H,0,-1.3495645685,-2.2256362668,3.9563239535 H,0,0.1315298302,-1.2954088502,4.1872586241 H,0,-1.4107024717,-0.4574740295,3.9633110573 H,0,-1.5977719205,-1.4613597085,1.6522847054 H,0,-0.0090972795,-2.1835345209,1.8248955194 H,0,-0.5280306282,0.8296605907,1.9335784346 C,0,-1.4925647603,0.0967953184,-0.5113147698 H,0,-1.5136387664,0.1416456623,-1.6065230804 H,0,-2.0994170134,-0.7624495697,-0.2108777833 H,0,-1.9864392044,1.0027366525,-0.1352347048 C,0,0.7591841458,1.1848017604,-0.6031047748 H,0,0.619687258,1.2261668202,-1.68975487 H,0,0.4220874657,2.1458670353,-0.1917191552 H,0,1.8332653535,1.0979883351,-0.4147208014 H,0,0.3990542209,-0.9195086509,-0.3833224215 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5567 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5395 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.5392 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.1022 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5392 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5463 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1032 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0945 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0986 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0938 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.5344 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1004 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0973 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0963 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.094 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0963 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0984 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0939 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 112.44 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 112.7705 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 107.2295 calculate D2E/DX2 analytically ! ! A4 A(15,1,19) 108.7454 calculate D2E/DX2 analytically ! ! A5 A(15,1,23) 107.8893 calculate D2E/DX2 analytically ! ! A6 A(19,1,23) 107.5303 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.1154 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.7428 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 107.0127 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 110.3891 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.7256 calculate D2E/DX2 analytically ! ! A12 A(7,2,14) 107.6104 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.3719 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.8497 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 112.1245 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.4984 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 106.9843 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.7871 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 114.9854 calculate D2E/DX2 analytically ! ! A20 A(2,7,12) 109.6054 calculate D2E/DX2 analytically ! ! A21 A(2,7,13) 108.691 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 107.7598 calculate D2E/DX2 analytically ! ! A23 A(8,7,13) 109.4352 calculate D2E/DX2 analytically ! ! A24 A(12,7,13) 105.9881 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 110.6785 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 112.523 calculate D2E/DX2 analytically ! ! A27 A(7,8,11) 111.0446 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.234 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 107.5246 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.6121 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 110.5289 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 112.9907 calculate D2E/DX2 analytically ! ! A33 A(1,15,18) 110.7204 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.2061 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.4399 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.7225 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 110.4523 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 111.0064 calculate D2E/DX2 analytically ! ! A39 A(1,19,22) 112.5513 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 107.4067 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 107.3741 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 107.8343 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -171.5493 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) 63.9142 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) -53.6438 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -48.1526 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,7) -172.6891 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) 69.7529 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) 70.024 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,7) -54.5124 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,14) -172.0705 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 179.4126 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,17) -60.4549 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,18) 60.4781 calculate D2E/DX2 analytically ! ! D13 D(19,1,15,16) 53.796 calculate D2E/DX2 analytically ! ! D14 D(19,1,15,17) 173.9285 calculate D2E/DX2 analytically ! ! D15 D(19,1,15,18) -65.1384 calculate D2E/DX2 analytically ! ! D16 D(23,1,15,16) -62.5496 calculate D2E/DX2 analytically ! ! D17 D(23,1,15,17) 57.5829 calculate D2E/DX2 analytically ! ! D18 D(23,1,15,18) 178.5159 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,20) -176.1221 calculate D2E/DX2 analytically ! ! D20 D(2,1,19,21) -57.0956 calculate D2E/DX2 analytically ! ! D21 D(2,1,19,22) 63.881 calculate D2E/DX2 analytically ! ! D22 D(15,1,19,20) -50.6983 calculate D2E/DX2 analytically ! ! D23 D(15,1,19,21) 68.3282 calculate D2E/DX2 analytically ! ! D24 D(15,1,19,22) -170.6952 calculate D2E/DX2 analytically ! ! D25 D(23,1,19,20) 65.8777 calculate D2E/DX2 analytically ! ! D26 D(23,1,19,21) -175.0958 calculate D2E/DX2 analytically ! ! D27 D(23,1,19,22) -54.1192 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) -176.9429 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,5) -57.3029 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,6) 63.2084 calculate D2E/DX2 analytically ! ! D31 D(7,2,3,4) -51.6592 calculate D2E/DX2 analytically ! ! D32 D(7,2,3,5) 67.9807 calculate D2E/DX2 analytically ! ! D33 D(7,2,3,6) -171.5079 calculate D2E/DX2 analytically ! ! D34 D(14,2,3,4) 65.5764 calculate D2E/DX2 analytically ! ! D35 D(14,2,3,5) -174.7836 calculate D2E/DX2 analytically ! ! D36 D(14,2,3,6) -54.2722 calculate D2E/DX2 analytically ! ! D37 D(1,2,7,8) -168.9757 calculate D2E/DX2 analytically ! ! D38 D(1,2,7,12) -47.4276 calculate D2E/DX2 analytically ! ! D39 D(1,2,7,13) 67.9871 calculate D2E/DX2 analytically ! ! D40 D(3,2,7,8) 65.5295 calculate D2E/DX2 analytically ! ! D41 D(3,2,7,12) -172.9224 calculate D2E/DX2 analytically ! ! D42 D(3,2,7,13) -57.5076 calculate D2E/DX2 analytically ! ! D43 D(14,2,7,8) -51.7774 calculate D2E/DX2 analytically ! ! D44 D(14,2,7,12) 69.7707 calculate D2E/DX2 analytically ! ! D45 D(14,2,7,13) -174.8145 calculate D2E/DX2 analytically ! ! D46 D(2,7,8,9) 176.0095 calculate D2E/DX2 analytically ! ! D47 D(2,7,8,10) -64.0341 calculate D2E/DX2 analytically ! ! D48 D(2,7,8,11) 56.6642 calculate D2E/DX2 analytically ! ! D49 D(12,7,8,9) 53.4644 calculate D2E/DX2 analytically ! ! D50 D(12,7,8,10) 173.4209 calculate D2E/DX2 analytically ! ! D51 D(12,7,8,11) -65.8809 calculate D2E/DX2 analytically ! ! D52 D(13,7,8,9) -61.3518 calculate D2E/DX2 analytically ! ! D53 D(13,7,8,10) 58.6046 calculate D2E/DX2 analytically ! ! D54 D(13,7,8,11) 179.3028 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041928 0.015915 -0.002103 2 6 0 0.040481 -0.035124 1.551625 3 6 0 1.487660 0.094053 2.059706 4 1 0 1.537509 0.002762 3.149279 5 1 0 2.123679 -0.693385 1.632818 6 1 0 1.931045 1.059484 1.799344 7 6 0 -0.617294 -1.314676 2.118423 8 6 0 -0.816622 -1.321535 3.639827 9 1 0 -1.349565 -2.225636 3.956324 10 1 0 0.131530 -1.295409 4.187259 11 1 0 -1.410702 -0.457474 3.963311 12 1 0 -1.597772 -1.461360 1.652285 13 1 0 -0.009097 -2.183535 1.824896 14 1 0 -0.528031 0.829661 1.933578 15 6 0 -1.492565 0.096795 -0.511315 16 1 0 -1.513639 0.141646 -1.606523 17 1 0 -2.099417 -0.762450 -0.210878 18 1 0 -1.986439 1.002737 -0.135235 19 6 0 0.759184 1.184802 -0.603105 20 1 0 0.619687 1.226167 -1.689755 21 1 0 0.422087 2.145867 -0.191719 22 1 0 1.833265 1.097988 -0.414721 23 1 0 0.399054 -0.919509 -0.383322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556748 0.000000 3 C 2.568424 1.539207 0.000000 4 H 3.525053 2.189755 1.094526 0.000000 5 H 2.804626 2.186233 1.098550 1.768578 0.000000 6 H 2.868251 2.198582 1.093817 1.758937 1.771267 7 C 2.568686 1.546345 2.533535 2.727908 2.852148 8 C 3.956333 2.598089 3.132153 2.745238 3.614973 9 H 4.733245 3.537393 4.126495 3.735274 4.450831 10 H 4.393223 2.922871 2.880308 2.177022 3.294883 11 H 4.221629 2.846146 3.511182 3.092962 4.240130 12 H 2.709242 2.174432 3.479251 3.770229 3.799916 13 H 2.859472 2.166288 2.735475 2.987620 2.608865 14 H 2.155305 1.103153 2.149426 2.535378 3.072733 15 C 1.539541 2.573587 3.935975 4.752908 4.277723 16 H 2.180804 3.524264 4.738280 5.652119 4.941729 17 H 2.209683 2.866109 4.330851 5.010332 4.608528 18 H 2.184643 2.833912 4.208662 4.919979 4.784967 19 C 1.539246 2.578296 2.968328 4.010411 3.223163 20 H 2.179590 3.526028 4.011673 5.074975 4.121427 21 H 2.188141 2.818083 3.227120 4.123025 3.779643 22 H 2.203970 2.892150 2.692604 3.740199 2.736014 23 H 1.102185 2.157483 2.860203 3.824387 2.662759 6 7 8 9 10 6 H 0.000000 7 C 3.497496 0.000000 8 C 4.075083 1.534421 0.000000 9 H 5.119275 2.178060 1.096174 0.000000 10 H 3.806036 2.200270 1.095151 1.764170 0.000000 11 H 4.260421 2.183553 1.097349 1.769233 1.769398 12 H 4.339220 1.095508 2.140110 2.440148 3.073128 13 H 3.779150 1.100444 2.165437 2.518256 2.527707 14 H 2.473437 2.154140 2.760835 3.755164 3.167020 15 C 4.241110 3.110285 4.438528 5.037255 5.162607 16 H 4.930335 4.098723 5.490985 6.047827 6.191899 17 H 4.858503 2.815544 4.097080 4.479817 4.960320 18 H 4.369496 3.510546 4.584953 5.250605 5.333968 19 C 2.675952 3.943196 5.173718 6.071762 5.430744 20 H 3.731119 4.742175 6.079326 6.904426 6.413730 21 H 2.724245 4.288640 5.313946 6.281326 5.576939 22 H 2.216557 4.271184 5.414365 6.346883 5.459164 23 H 3.320759 2.729075 4.221993 4.857589 4.593809 11 12 13 14 15 11 H 0.000000 12 H 2.526584 0.000000 13 H 3.084899 1.753630 0.000000 14 H 2.560398 2.544061 3.059485 0.000000 15 C 4.509567 2.668347 3.585869 2.728538 0.000000 16 H 5.602909 3.632703 4.409619 3.738597 1.096329 17 H 4.241602 2.052193 3.245503 3.098832 1.093999 18 H 4.388823 3.068886 4.231349 2.537104 1.098216 19 C 5.315791 4.200499 4.222692 2.866672 2.502510 20 H 6.238131 4.827955 4.937023 3.821390 2.669421 21 H 5.234575 4.526839 4.795453 2.674325 2.822540 22 H 5.666565 4.753398 4.379335 3.340992 3.474603 23 H 4.730953 2.902518 2.576931 3.047476 2.151157 16 17 18 19 20 16 H 0.000000 17 H 1.763051 0.000000 18 H 1.769098 1.770415 0.000000 19 C 2.694577 3.480981 2.791146 0.000000 20 H 2.394618 3.679022 3.042754 1.096348 0.000000 21 H 3.124998 3.849241 2.666634 1.098416 1.768899 22 H 3.679232 4.355315 3.831100 1.093927 1.764912 23 H 2.506125 2.509335 3.073622 2.146187 2.521779 21 22 23 21 H 0.000000 22 H 1.771779 0.000000 23 H 3.071444 2.475529 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150827 -0.193324 -0.312162 2 6 0 0.246748 0.260806 0.201662 3 6 0 0.503291 1.755489 -0.061524 4 1 0 1.508874 2.049433 0.255316 5 1 0 0.414022 1.984938 -1.132130 6 1 0 -0.201336 2.395526 0.477261 7 6 0 1.384636 -0.595412 -0.401069 8 6 0 2.760599 -0.393814 0.247415 9 1 0 3.496361 -1.082567 -0.183713 10 1 0 3.145707 0.621756 0.107180 11 1 0 2.719671 -0.587292 1.326796 12 1 0 1.128731 -1.657416 -0.318612 13 1 0 1.453016 -0.382889 -1.478629 14 1 0 0.255091 0.105818 1.293841 15 6 0 -1.501748 -1.626182 0.128246 16 1 0 -2.494373 -1.909633 -0.240926 17 1 0 -0.793241 -2.372769 -0.242507 18 1 0 -1.524107 -1.701507 1.223648 19 6 0 -2.283453 0.751105 0.128849 20 1 0 -3.255617 0.360276 -0.193841 21 1 0 -2.313931 0.845475 1.222780 22 1 0 -2.179489 1.755754 -0.291327 23 1 0 -1.114848 -0.176913 -1.413637 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7328503 1.6393361 1.2362381 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2094051837 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 137 RedAO= T EigKep= 3.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-1704971/49541/Gau-678457.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46000066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.393643397 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 137 NOA= 29 NOB= 29 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46009419. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.35D-15 1.39D-09 XBig12= 4.54D+01 2.83D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.35D-15 1.39D-09 XBig12= 1.42D+00 2.87D-01. 69 vectors produced by pass 2 Test12= 4.35D-15 1.39D-09 XBig12= 7.49D-03 1.28D-02. 69 vectors produced by pass 3 Test12= 4.35D-15 1.39D-09 XBig12= 1.10D-05 6.61D-04. 69 vectors produced by pass 4 Test12= 4.35D-15 1.39D-09 XBig12= 6.66D-09 1.14D-05. 16 vectors produced by pass 5 Test12= 4.35D-15 1.39D-09 XBig12= 2.64D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 4.35D-15 1.39D-09 XBig12= 1.17D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 364 with 72 vectors. Isotropic polarizability for W= 0.000000 75.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18294 -10.18112 -10.17386 -10.16976 -10.16777 Alpha occ. eigenvalues -- -10.16748 -10.16663 -0.81398 -0.75665 -0.70990 Alpha occ. eigenvalues -- -0.67490 -0.63572 -0.58250 -0.54385 -0.46028 Alpha occ. eigenvalues -- -0.44564 -0.43878 -0.41500 -0.40327 -0.39277 Alpha occ. eigenvalues -- -0.37793 -0.36677 -0.35743 -0.35218 -0.34165 Alpha occ. eigenvalues -- -0.32805 -0.31081 -0.30030 -0.29856 Alpha virt. eigenvalues -- 0.08505 0.11203 0.11610 0.12762 0.14085 Alpha virt. eigenvalues -- 0.15190 0.16070 0.16866 0.17319 0.17685 Alpha virt. eigenvalues -- 0.18311 0.18931 0.19655 0.20356 0.22681 Alpha virt. eigenvalues -- 0.23525 0.24482 0.25316 0.26944 0.27490 Alpha virt. eigenvalues -- 0.28781 0.29608 0.49629 0.50694 0.51241 Alpha virt. eigenvalues -- 0.52381 0.53094 0.55100 0.59086 0.61836 Alpha virt. eigenvalues -- 0.62188 0.63560 0.66953 0.68794 0.69709 Alpha virt. eigenvalues -- 0.74031 0.75169 0.80910 0.81069 0.82787 Alpha virt. eigenvalues -- 0.85344 0.87283 0.88199 0.89128 0.89915 Alpha virt. eigenvalues -- 0.90980 0.91181 0.92063 0.93034 0.93763 Alpha virt. eigenvalues -- 0.94710 0.95385 0.97684 0.98057 0.99198 Alpha virt. eigenvalues -- 1.00934 1.02040 1.04720 1.06147 1.09181 Alpha virt. eigenvalues -- 1.27274 1.35413 1.40280 1.41917 1.45905 Alpha virt. eigenvalues -- 1.54802 1.57812 1.62546 1.69218 1.72606 Alpha virt. eigenvalues -- 1.76569 1.79847 1.81278 1.89511 1.90465 Alpha virt. eigenvalues -- 1.91346 1.95802 1.99281 2.00095 2.01749 Alpha virt. eigenvalues -- 2.02487 2.04204 2.09327 2.12286 2.15045 Alpha virt. eigenvalues -- 2.20638 2.25283 2.27051 2.30086 2.30887 Alpha virt. eigenvalues -- 2.34940 2.35846 2.40378 2.46542 2.49872 Alpha virt. eigenvalues -- 2.53829 2.55768 2.65986 2.76468 2.79887 Alpha virt. eigenvalues -- 2.80888 4.12536 4.21787 4.27941 4.29180 Alpha virt. eigenvalues -- 4.41332 4.48985 4.64272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867220 0.395002 -0.043973 0.004529 -0.005289 -0.006142 2 C 0.395002 4.879595 0.373552 -0.029446 -0.035319 -0.026174 3 C -0.043973 0.373552 5.132008 0.369377 0.370587 0.370333 4 H 0.004529 -0.029446 0.369377 0.577677 -0.032162 -0.030930 5 H -0.005289 -0.035319 0.370587 -0.032162 0.586361 -0.032155 6 H -0.006142 -0.026174 0.370333 -0.030930 -0.032155 0.573840 7 C -0.037151 0.390642 -0.050707 -0.006372 -0.005028 0.004892 8 C 0.003750 -0.037154 -0.005281 0.002048 -0.000149 0.000089 9 H -0.000111 0.003821 0.000152 -0.000131 -0.000018 0.000001 10 H 0.000007 -0.004525 0.001221 0.004475 0.000197 -0.000153 11 H 0.000071 -0.004807 -0.000345 0.000346 0.000055 -0.000029 12 H -0.005961 -0.038021 0.005653 0.000037 -0.000028 -0.000179 13 H -0.004616 -0.038450 -0.008251 -0.000065 0.005407 -0.000001 14 H -0.045587 0.366873 -0.048699 -0.002613 0.005992 -0.003830 15 C 0.377842 -0.041580 0.004593 -0.000132 0.000029 -0.000002 16 H -0.029266 0.004373 -0.000141 0.000002 0.000002 -0.000002 17 H -0.028762 -0.003929 -0.000010 -0.000001 -0.000002 -0.000001 18 H -0.034848 -0.006735 0.000050 -0.000001 0.000011 -0.000006 19 C 0.374564 -0.042172 -0.006427 0.000276 -0.001331 0.002652 20 H -0.029356 0.004503 0.000281 -0.000003 -0.000056 -0.000020 21 H -0.034967 -0.005463 -0.001355 -0.000055 0.000207 0.001070 22 H -0.026343 -0.005675 0.002542 -0.000014 0.001022 0.000860 23 H 0.371064 -0.046679 -0.004867 -0.000114 0.005072 -0.000059 7 8 9 10 11 12 1 C -0.037151 0.003750 -0.000111 0.000007 0.000071 -0.005961 2 C 0.390642 -0.037154 0.003821 -0.004525 -0.004807 -0.038021 3 C -0.050707 -0.005281 0.000152 0.001221 -0.000345 0.005653 4 H -0.006372 0.002048 -0.000131 0.004475 0.000346 0.000037 5 H -0.005028 -0.000149 -0.000018 0.000197 0.000055 -0.000028 6 H 0.004892 0.000089 0.000001 -0.000153 -0.000029 -0.000179 7 C 5.006125 0.366702 -0.027650 -0.033042 -0.036044 0.373021 8 C 0.366702 5.078307 0.370914 0.376883 0.376673 -0.038908 9 H -0.027650 0.370914 0.580269 -0.031327 -0.031193 -0.003630 10 H -0.033042 0.376883 -0.031327 0.573778 -0.033103 0.005066 11 H -0.036044 0.376673 -0.031193 -0.033103 0.580119 -0.003899 12 H 0.373021 -0.038908 -0.003630 0.005066 -0.003899 0.607597 13 H 0.368941 -0.039603 -0.002114 -0.004728 0.005341 -0.039062 14 H -0.048825 -0.005369 0.000012 -0.000193 0.005955 -0.002847 15 C -0.006883 0.000186 0.000001 -0.000006 -0.000010 0.001521 16 H 0.000225 0.000000 -0.000000 0.000000 -0.000000 -0.000173 17 H -0.000092 -0.000193 0.000007 0.000001 0.000019 0.005884 18 H -0.000157 -0.000037 0.000000 0.000001 0.000001 0.000312 19 C 0.004073 -0.000126 0.000001 0.000000 -0.000001 0.000109 20 H -0.000109 0.000001 -0.000000 0.000000 0.000000 -0.000004 21 H 0.000033 0.000001 0.000000 0.000000 -0.000001 -0.000003 22 H -0.000011 -0.000001 0.000000 0.000000 0.000000 -0.000001 23 H -0.006948 0.000030 0.000002 -0.000000 0.000012 -0.000196 13 14 15 16 17 18 1 C -0.004616 -0.045587 0.377842 -0.029266 -0.028762 -0.034848 2 C -0.038450 0.366873 -0.041580 0.004373 -0.003929 -0.006735 3 C -0.008251 -0.048699 0.004593 -0.000141 -0.000010 0.000050 4 H -0.000065 -0.002613 -0.000132 0.000002 -0.000001 -0.000001 5 H 0.005407 0.005992 0.000029 0.000002 -0.000002 0.000011 6 H -0.000001 -0.003830 -0.000002 -0.000002 -0.000001 -0.000006 7 C 0.368941 -0.048825 -0.006883 0.000225 -0.000092 -0.000157 8 C -0.039603 -0.005369 0.000186 0.000000 -0.000193 -0.000037 9 H -0.002114 0.000012 0.000001 -0.000000 0.000007 0.000000 10 H -0.004728 -0.000193 -0.000006 0.000000 0.000001 0.000001 11 H 0.005341 0.005955 -0.000010 -0.000000 0.000019 0.000001 12 H -0.039062 -0.002847 0.001521 -0.000173 0.005884 0.000312 13 H 0.618710 0.006605 -0.000166 -0.000024 0.000305 0.000049 14 H 0.006605 0.656195 -0.007369 -0.000022 -0.000006 0.006438 15 C -0.000166 -0.007369 5.123411 0.367896 0.368749 0.371326 16 H -0.000024 -0.000022 0.367896 0.583458 -0.029965 -0.031780 17 H 0.000305 -0.000006 0.368749 -0.029965 0.573104 -0.031897 18 H 0.000049 0.006438 0.371326 -0.031780 -0.031897 0.584226 19 C -0.000016 -0.004788 -0.056719 -0.005311 0.005284 -0.004956 20 H 0.000001 -0.000111 -0.005487 0.005153 0.000028 -0.000216 21 H 0.000009 0.004955 -0.004491 -0.000188 -0.000060 0.004468 22 H -0.000008 -0.000081 0.005165 0.000007 -0.000188 -0.000039 23 H 0.005773 0.007204 -0.046483 -0.003004 -0.003346 0.005910 19 20 21 22 23 1 C 0.374564 -0.029356 -0.034967 -0.026343 0.371064 2 C -0.042172 0.004503 -0.005463 -0.005675 -0.046679 3 C -0.006427 0.000281 -0.001355 0.002542 -0.004867 4 H 0.000276 -0.000003 -0.000055 -0.000014 -0.000114 5 H -0.001331 -0.000056 0.000207 0.001022 0.005072 6 H 0.002652 -0.000020 0.001070 0.000860 -0.000059 7 C 0.004073 -0.000109 0.000033 -0.000011 -0.006948 8 C -0.000126 0.000001 0.000001 -0.000001 0.000030 9 H 0.000001 -0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000001 0.000000 -0.000001 0.000000 0.000012 12 H 0.000109 -0.000004 -0.000003 -0.000001 -0.000196 13 H -0.000016 0.000001 0.000009 -0.000008 0.005773 14 H -0.004788 -0.000111 0.004955 -0.000081 0.007204 15 C -0.056719 -0.005487 -0.004491 0.005165 -0.046483 16 H -0.005311 0.005153 -0.000188 0.000007 -0.003004 17 H 0.005284 0.000028 -0.000060 -0.000188 -0.003346 18 H -0.004956 -0.000216 0.004468 -0.000039 0.005910 19 C 5.123756 0.368646 0.370773 0.370337 -0.047825 20 H 0.368646 0.584767 -0.032211 -0.030765 -0.002733 21 H 0.370773 -0.032211 0.586310 -0.032121 0.005956 22 H 0.370337 -0.030765 -0.032121 0.573354 -0.003815 23 H -0.047825 -0.002733 0.005956 -0.003815 0.649443 Mulliken charges: 1 1 C -0.061679 2 C -0.052234 3 C -0.460293 4 H 0.143274 5 H 0.136596 6 H 0.145946 7 C -0.255633 8 C -0.448765 9 H 0.140993 10 H 0.145446 11 H 0.140840 12 H 0.133712 13 H 0.125965 14 H 0.110112 15 C -0.451392 16 H 0.138761 17 H 0.145072 18 H 0.137881 19 C -0.450801 20 H 0.137689 21 H 0.137132 22 H 0.145774 23 H 0.115606 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053927 2 C 0.057878 3 C -0.034478 7 C 0.004044 8 C -0.021485 15 C -0.029679 19 C -0.030207 APT charges: 1 1 C 0.131154 2 C 0.111265 3 C 0.049207 4 H -0.025098 5 H -0.026519 6 H -0.023362 7 C 0.107498 8 C 0.082277 9 H -0.041445 10 H -0.024924 11 H -0.029186 12 H -0.045848 13 H -0.055044 14 H -0.075731 15 C 0.056691 16 H -0.037718 17 H -0.022160 18 H -0.025340 19 C 0.060251 20 H -0.038125 21 H -0.026771 22 H -0.023689 23 H -0.077383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053771 2 C 0.035534 3 C -0.025772 7 C 0.006606 8 C -0.013277 15 C -0.028527 19 C -0.028335 Electronic spatial extent (au): = 1070.7610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0401 Z= -0.0403 Tot= 0.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6419 YY= -48.4910 ZZ= -47.8604 XY= -0.0549 XZ= 0.0391 YZ= 0.0442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3108 YY= -0.1599 ZZ= 0.4707 XY= -0.0549 XZ= 0.0391 YZ= 0.0442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8935 YYY= -0.2702 ZZZ= 0.5608 XYY= 1.0781 XXY= -0.7265 XXZ= -1.5477 XZZ= -0.2140 YZZ= 0.1870 YYZ= -0.4452 XYZ= -0.0434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -943.0608 YYYY= -431.7249 ZZZZ= -116.9004 XXXY= 5.3094 XXXZ= 0.9813 YYYX= -5.0453 YYYZ= 2.2294 ZZZX= -0.8534 ZZZY= -1.8710 XXYY= -226.6599 XXZZ= -177.3401 YYZZ= -91.6996 XXYZ= 2.0830 YYXZ= 0.5993 ZZXY= -0.6127 N-N= 3.322094051837D+02 E-N=-1.302120435682D+03 KE= 2.735396047705D+02 Exact polarizability: 84.473 -0.195 74.726 -0.081 -0.022 66.250 Approx polarizability: 101.327 0.173 98.997 -0.115 -0.177 100.449 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4465 -3.4992 -0.0007 0.0005 0.0009 9.0604 Low frequencies --- 21.9456 66.2379 192.0618 Diagonal vibrational polarizability: 1.2937210 1.1080225 1.1365365 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 21.6274 66.2335 192.0614 Red. masses -- 1.8082 2.2239 1.4138 Frc consts -- 0.0005 0.0057 0.0307 IR Inten -- 0.0051 0.0075 0.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.01 -0.02 -0.00 0.00 0.02 0.00 2 6 0.01 -0.00 -0.01 -0.01 -0.05 0.07 -0.01 0.05 0.02 3 6 -0.04 0.02 0.08 0.02 -0.04 0.16 0.03 0.05 0.03 4 1 -0.02 0.02 0.02 -0.02 -0.05 0.31 0.01 0.02 0.11 5 1 -0.14 0.10 0.10 0.15 0.02 0.17 0.11 0.05 0.03 6 1 -0.01 -0.03 0.18 -0.05 -0.07 0.11 0.00 0.06 -0.02 7 6 0.02 0.09 -0.12 -0.02 -0.05 0.04 -0.05 0.00 0.02 8 6 -0.02 -0.09 0.01 0.06 0.10 -0.16 -0.02 -0.07 -0.03 9 1 0.02 0.05 -0.14 0.01 0.01 -0.10 -0.08 -0.12 -0.05 10 1 -0.02 -0.04 0.33 0.04 0.07 -0.43 0.04 -0.09 -0.06 11 1 -0.08 -0.40 -0.05 0.19 0.34 -0.11 0.01 -0.05 -0.03 12 1 -0.01 0.07 -0.37 0.04 -0.05 0.20 -0.09 0.02 0.04 13 1 0.10 0.32 -0.07 -0.16 -0.17 0.01 -0.07 -0.02 0.01 14 1 0.06 -0.08 -0.02 -0.03 -0.11 0.06 -0.02 0.05 0.02 15 6 0.01 0.01 0.14 -0.06 0.01 0.05 0.10 0.00 0.04 16 1 0.06 -0.07 0.06 -0.02 -0.01 -0.05 -0.07 0.08 0.44 17 1 0.08 -0.01 0.33 -0.02 -0.02 0.20 -0.10 -0.01 -0.32 18 1 -0.12 0.15 0.15 -0.20 0.09 0.06 0.56 -0.08 0.04 19 6 0.01 0.01 -0.11 -0.00 0.03 -0.15 -0.06 -0.03 -0.07 20 1 0.01 -0.02 -0.10 0.02 0.03 -0.20 -0.00 0.02 -0.32 21 1 -0.02 0.11 -0.12 -0.09 0.11 -0.16 -0.28 -0.19 -0.06 22 1 0.02 -0.03 -0.20 0.05 -0.00 -0.22 0.03 0.03 0.10 23 1 0.04 -0.14 0.00 0.09 -0.09 0.00 0.02 -0.01 0.00 4 5 6 A A A Frequencies -- 210.1761 218.6407 232.2611 Red. masses -- 1.1608 1.2494 1.2249 Frc consts -- 0.0302 0.0352 0.0389 IR Inten -- 0.0315 0.0351 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 -0.01 2 6 -0.01 -0.01 -0.05 0.00 -0.04 -0.06 -0.01 -0.05 0.00 3 6 0.04 -0.00 0.03 -0.03 -0.01 0.04 -0.03 -0.04 0.00 4 1 -0.10 0.02 0.47 0.06 -0.07 -0.19 -0.04 -0.01 -0.02 5 1 0.50 -0.02 -0.01 -0.31 0.12 0.10 -0.07 -0.04 0.01 6 1 -0.20 -0.01 -0.28 0.12 -0.07 0.31 -0.04 -0.06 0.03 7 6 -0.01 0.01 -0.05 0.02 0.00 -0.06 0.02 -0.03 0.02 8 6 -0.04 0.01 0.02 -0.03 0.04 0.05 0.01 0.06 0.00 9 1 -0.03 -0.06 0.14 -0.06 -0.21 0.39 0.13 0.34 -0.24 10 1 0.00 -0.02 -0.04 0.12 -0.06 -0.25 -0.20 0.18 0.28 11 1 -0.13 0.10 0.04 -0.21 0.42 0.11 0.12 -0.26 -0.05 12 1 -0.01 0.01 -0.09 0.03 -0.00 -0.09 0.06 -0.04 0.05 13 1 0.04 0.04 -0.04 0.08 0.02 -0.05 -0.00 -0.05 0.02 14 1 -0.03 -0.04 -0.06 0.02 -0.09 -0.06 -0.03 -0.04 0.00 15 6 0.03 -0.00 0.02 -0.01 -0.01 0.02 -0.04 -0.01 -0.01 16 1 0.01 -0.03 0.10 -0.09 0.05 0.21 -0.19 0.13 0.29 17 1 0.02 0.00 -0.01 -0.11 -0.04 -0.13 -0.23 -0.05 -0.31 18 1 0.11 0.02 0.03 0.20 -0.02 0.03 0.31 -0.11 -0.01 19 6 -0.00 -0.00 0.03 0.05 0.03 -0.00 0.05 0.06 -0.02 20 1 -0.04 -0.13 0.31 0.02 0.08 0.05 0.01 0.05 0.14 21 1 0.23 0.21 0.01 0.10 0.06 -0.00 0.17 0.23 -0.03 22 1 -0.16 -0.08 -0.19 0.09 0.02 -0.02 0.04 -0.00 -0.18 23 1 -0.07 -0.02 -0.03 -0.04 -0.04 -0.03 -0.01 -0.03 -0.01 7 8 9 A A A Frequencies -- 261.9650 337.4256 371.2474 Red. masses -- 1.4932 1.9350 2.2338 Frc consts -- 0.0604 0.1298 0.1814 IR Inten -- 0.0475 0.0202 0.1583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.01 0.03 -0.06 0.01 -0.03 0.15 2 6 0.01 -0.05 -0.05 -0.03 -0.01 -0.05 -0.01 -0.01 0.14 3 6 0.08 -0.06 -0.01 0.10 -0.01 0.04 0.10 -0.07 -0.05 4 1 0.04 -0.09 0.15 0.19 -0.15 -0.13 0.15 -0.13 -0.14 5 1 0.26 -0.06 -0.03 -0.11 0.13 0.09 0.10 -0.26 -0.09 6 1 0.03 -0.03 -0.12 0.28 -0.01 0.27 0.20 0.12 -0.15 7 6 0.04 0.00 -0.07 -0.09 -0.10 0.00 -0.08 0.09 -0.05 8 6 -0.02 0.10 0.04 -0.14 0.06 0.00 -0.11 0.05 -0.01 9 1 0.10 0.22 0.05 0.00 0.26 -0.07 -0.11 0.00 0.07 10 1 -0.13 0.15 0.14 -0.33 0.15 0.14 -0.05 0.03 -0.04 11 1 -0.09 0.03 0.02 -0.12 -0.08 -0.02 -0.18 0.12 -0.01 12 1 0.10 -0.02 -0.13 -0.06 -0.09 0.16 -0.03 0.06 -0.27 13 1 0.08 0.06 -0.05 -0.11 -0.25 -0.03 -0.12 0.33 -0.00 14 1 0.03 -0.08 -0.05 -0.06 -0.04 -0.05 0.09 0.02 0.14 15 6 -0.07 0.02 0.05 0.15 0.02 0.01 0.03 -0.11 -0.04 16 1 -0.09 0.04 0.09 0.25 -0.19 -0.07 0.05 -0.07 -0.14 17 1 -0.10 -0.03 0.07 0.32 0.10 0.18 0.07 -0.01 -0.17 18 1 -0.05 0.07 0.05 0.05 0.14 0.02 -0.00 -0.33 -0.06 19 6 -0.01 -0.01 0.03 -0.00 0.00 0.00 0.02 0.06 -0.04 20 1 0.02 0.21 -0.34 -0.02 -0.01 0.08 0.02 0.09 -0.08 21 1 -0.27 -0.39 0.06 0.08 0.02 0.00 -0.08 0.26 -0.06 22 1 0.20 0.12 0.40 -0.03 0.00 -0.02 0.16 -0.02 -0.21 23 1 -0.07 -0.02 -0.01 -0.04 0.03 -0.06 0.10 -0.01 0.15 10 11 12 A A A Frequencies -- 384.1303 421.0764 456.5175 Red. masses -- 2.0176 2.6005 2.1985 Frc consts -- 0.1754 0.2717 0.2700 IR Inten -- 0.0756 0.0471 0.1833 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 0.05 -0.11 -0.06 0.15 0.06 0.08 2 6 -0.02 0.01 0.00 -0.02 0.11 -0.03 0.14 -0.00 0.05 3 6 -0.15 0.03 -0.00 0.13 0.14 0.02 -0.03 0.02 -0.00 4 1 -0.26 0.18 0.22 0.20 -0.07 -0.02 -0.10 0.25 -0.01 5 1 0.06 -0.02 -0.03 0.11 0.26 0.04 -0.09 -0.04 -0.01 6 1 -0.35 -0.04 -0.18 0.27 0.22 0.12 -0.18 -0.12 -0.03 7 6 -0.07 -0.02 0.01 -0.07 0.07 0.04 -0.02 -0.10 -0.08 8 6 -0.08 -0.02 -0.02 -0.06 0.01 -0.01 -0.12 0.02 -0.00 9 1 -0.08 -0.03 -0.00 -0.09 0.03 -0.09 0.05 0.11 0.14 10 1 -0.10 -0.02 -0.03 -0.04 0.01 0.03 -0.26 0.07 0.02 11 1 -0.08 -0.01 -0.01 -0.01 -0.05 -0.02 -0.26 0.07 0.00 12 1 -0.10 -0.00 0.07 -0.15 0.09 0.12 -0.07 -0.08 -0.01 13 1 -0.10 -0.08 -0.00 -0.09 -0.02 0.03 -0.06 -0.13 -0.09 14 1 -0.03 0.02 0.01 -0.07 0.15 -0.02 0.27 -0.01 0.04 15 6 0.06 -0.04 0.00 -0.14 -0.08 0.02 -0.04 0.10 -0.01 16 1 0.10 -0.08 -0.07 -0.22 0.15 0.04 -0.10 0.34 -0.03 17 1 0.11 -0.03 0.08 -0.33 -0.27 0.03 -0.21 -0.03 -0.07 18 1 -0.02 0.00 0.00 -0.16 -0.03 0.02 -0.07 0.03 -0.02 19 6 0.20 0.07 0.01 0.12 -0.14 -0.00 0.01 -0.10 -0.02 20 1 0.14 0.36 -0.17 0.06 -0.10 0.14 0.12 -0.35 -0.04 21 1 0.11 -0.15 0.03 0.29 -0.15 0.01 -0.09 -0.04 -0.03 22 1 0.46 0.12 0.23 0.10 -0.13 0.01 -0.23 -0.10 -0.08 23 1 0.07 -0.05 -0.02 0.05 -0.17 -0.06 0.22 0.09 0.08 13 14 15 A A A Frequencies -- 491.6409 766.3044 802.8813 Red. masses -- 2.1960 1.5986 1.4414 Frc consts -- 0.3127 0.5531 0.5475 IR Inten -- 0.0141 2.0238 1.1531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 0.03 0.01 0.07 0.02 0.01 0.09 2 6 0.07 0.05 -0.11 -0.03 0.01 -0.10 -0.06 -0.01 -0.10 3 6 0.01 0.14 0.01 -0.03 -0.12 0.00 -0.02 -0.02 -0.03 4 1 -0.03 0.15 0.15 -0.01 -0.29 0.08 -0.02 -0.18 0.13 5 1 0.07 0.35 0.06 0.05 0.02 0.02 0.06 0.27 0.03 6 1 -0.05 -0.01 0.10 0.03 -0.11 0.06 0.02 -0.12 0.13 7 6 0.05 -0.09 -0.05 -0.02 0.13 -0.01 -0.03 -0.04 0.07 8 6 0.02 -0.01 0.02 -0.00 0.03 -0.00 -0.01 -0.01 0.03 9 1 0.12 0.06 0.07 -0.21 -0.16 -0.05 -0.05 0.07 -0.17 10 1 -0.07 0.03 0.08 0.35 -0.07 0.23 -0.18 0.02 -0.25 11 1 -0.06 -0.03 0.01 -0.16 -0.20 -0.05 0.37 0.12 0.07 12 1 -0.00 -0.06 0.20 0.06 0.14 0.47 -0.07 -0.05 -0.35 13 1 0.09 -0.34 -0.10 -0.12 -0.34 -0.10 0.23 0.30 0.14 14 1 0.21 0.09 -0.11 0.07 -0.02 -0.10 -0.09 0.15 -0.08 15 6 -0.02 -0.14 -0.00 0.01 0.05 0.00 0.02 0.06 0.00 16 1 0.03 -0.13 -0.17 0.02 0.16 -0.09 0.04 0.18 -0.13 17 1 0.05 -0.02 -0.10 -0.02 0.06 -0.07 -0.01 0.08 -0.09 18 1 -0.12 -0.37 -0.02 -0.05 -0.08 -0.01 -0.06 -0.12 -0.01 19 6 -0.06 0.08 -0.00 0.04 -0.02 0.01 0.05 -0.04 0.01 20 1 -0.04 0.14 -0.14 0.11 -0.11 -0.10 0.13 -0.12 -0.12 21 1 -0.24 0.22 -0.02 -0.11 0.06 -0.01 -0.12 0.07 -0.01 22 1 0.10 0.02 -0.11 0.02 -0.06 -0.08 0.05 -0.08 -0.10 23 1 -0.16 -0.08 0.13 -0.06 -0.01 0.07 -0.11 -0.03 0.08 16 17 18 A A A Frequencies -- 854.8834 930.0608 938.9373 Red. masses -- 2.3334 1.7676 1.2270 Frc consts -- 1.0047 0.9009 0.6373 IR Inten -- 0.5310 0.9823 0.7111 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.07 -0.14 -0.03 0.02 -0.03 -0.04 0.01 2 6 0.17 -0.01 -0.07 0.09 -0.05 0.01 0.03 -0.03 0.00 3 6 0.05 -0.09 -0.01 0.06 0.03 0.01 0.02 0.03 0.00 4 1 -0.06 0.22 0.03 -0.01 0.38 -0.07 0.00 0.11 -0.04 5 1 -0.11 0.06 0.03 -0.11 -0.06 -0.00 -0.02 -0.03 -0.01 6 1 -0.17 -0.44 0.11 -0.13 -0.15 -0.03 -0.02 0.01 -0.03 7 6 -0.02 0.09 0.11 0.02 0.03 0.04 0.01 0.01 0.02 8 6 -0.11 0.01 0.00 -0.07 0.01 -0.00 -0.03 0.01 0.00 9 1 -0.33 -0.06 -0.26 -0.24 -0.08 -0.14 -0.10 -0.03 -0.06 10 1 -0.02 -0.04 -0.15 0.06 -0.04 -0.04 0.02 -0.01 -0.02 11 1 0.20 -0.01 0.01 0.05 -0.05 -0.01 0.04 -0.02 -0.00 12 1 -0.10 0.11 0.02 0.11 0.01 0.05 0.02 0.01 0.02 13 1 0.13 0.14 0.12 0.07 0.02 0.04 0.04 -0.01 0.01 14 1 0.14 0.03 -0.07 0.12 -0.11 -0.00 0.05 -0.08 -0.01 15 6 -0.01 -0.12 0.01 -0.05 0.11 0.01 0.02 0.02 -0.07 16 1 -0.04 -0.08 0.06 0.06 -0.20 -0.06 -0.06 -0.01 0.16 17 1 -0.09 -0.25 0.12 0.22 0.49 -0.23 -0.05 -0.19 0.21 18 1 -0.03 0.00 0.02 0.09 -0.17 -0.01 0.07 0.45 -0.04 19 6 -0.08 0.10 0.02 0.05 -0.08 -0.05 -0.00 -0.06 0.06 20 1 -0.05 0.00 0.04 -0.04 0.05 0.05 -0.00 0.12 -0.16 21 1 -0.07 -0.01 0.03 0.18 -0.12 -0.04 -0.27 0.34 0.02 22 1 -0.26 0.17 0.12 0.15 -0.08 -0.00 0.35 -0.23 -0.27 23 1 0.05 0.02 -0.07 -0.16 -0.22 0.02 -0.17 0.32 0.01 19 20 21 A A A Frequencies -- 972.6327 978.8986 1002.3551 Red. masses -- 1.4992 1.1990 1.8215 Frc consts -- 0.8356 0.6769 1.0782 IR Inten -- 0.4519 1.8338 0.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 -0.03 0.00 0.01 -0.07 0.04 0.00 2 6 0.03 0.04 0.01 0.02 0.01 0.04 0.06 0.15 -0.02 3 6 0.00 -0.04 -0.01 0.01 -0.04 -0.08 -0.01 -0.12 0.05 4 1 -0.02 -0.02 0.05 -0.07 -0.06 0.20 -0.00 -0.09 -0.03 5 1 -0.00 0.04 0.01 0.03 0.43 0.03 -0.04 -0.28 0.02 6 1 -0.02 -0.12 0.05 -0.05 -0.36 0.22 -0.01 -0.06 -0.02 7 6 -0.00 0.01 -0.00 -0.03 -0.01 0.02 -0.06 0.05 -0.04 8 6 0.01 -0.01 -0.00 0.04 0.01 -0.03 0.06 -0.06 0.04 9 1 0.06 0.03 0.04 0.13 -0.01 0.17 0.32 0.20 0.08 10 1 -0.05 0.01 -0.01 0.07 0.02 0.14 -0.31 0.06 -0.14 11 1 -0.02 0.02 0.00 -0.22 -0.03 -0.04 0.19 0.19 0.09 12 1 -0.07 0.02 0.01 0.08 -0.05 -0.08 -0.51 0.18 0.10 13 1 -0.02 0.01 -0.00 -0.29 0.15 0.03 0.08 -0.11 -0.07 14 1 0.08 0.11 0.02 0.04 0.41 0.10 0.21 0.04 -0.04 15 6 0.08 0.08 -0.01 -0.04 0.00 -0.03 -0.04 -0.02 -0.01 16 1 0.04 0.44 -0.16 -0.03 -0.22 0.12 -0.01 -0.22 0.07 17 1 -0.14 -0.11 -0.05 0.09 0.08 0.05 0.07 0.08 0.01 18 1 -0.12 -0.01 -0.02 0.11 0.15 -0.01 0.06 0.03 -0.00 19 6 -0.12 -0.02 -0.01 0.01 -0.02 -0.01 0.04 -0.05 -0.02 20 1 -0.38 0.45 0.21 -0.01 0.02 0.02 0.00 0.02 -0.01 21 1 0.22 0.03 -0.00 0.04 -0.02 -0.01 0.07 -0.01 -0.02 22 1 0.30 -0.04 0.05 0.04 -0.02 -0.01 0.12 -0.07 -0.05 23 1 0.10 -0.27 0.00 0.10 0.12 0.02 -0.08 0.12 0.00 22 23 24 A A A Frequencies -- 1017.7337 1055.7424 1098.7578 Red. masses -- 1.3619 2.1083 2.0606 Frc consts -- 0.8311 1.3845 1.4657 IR Inten -- 8.5827 0.5597 0.3701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 -0.02 -0.05 -0.05 0.17 0.02 2 6 -0.00 -0.01 -0.03 0.02 0.07 0.01 -0.07 0.12 0.02 3 6 0.08 -0.00 0.02 -0.02 -0.05 0.02 0.03 -0.06 0.02 4 1 -0.01 0.42 -0.10 0.00 -0.09 -0.01 -0.03 0.15 -0.01 5 1 -0.17 -0.12 0.01 -0.00 -0.09 0.01 -0.12 -0.12 0.02 6 1 -0.17 -0.24 -0.03 0.03 0.02 0.01 -0.11 -0.19 0.00 7 6 -0.10 -0.00 0.01 0.20 0.04 0.10 0.07 -0.08 -0.04 8 6 0.09 0.01 0.00 -0.10 -0.08 -0.14 -0.04 0.05 -0.00 9 1 0.18 0.01 0.16 0.21 0.06 0.18 -0.25 -0.11 -0.12 10 1 0.08 0.03 0.14 -0.37 0.04 -0.02 0.21 -0.05 0.02 11 1 -0.10 0.01 -0.00 -0.49 0.06 -0.13 0.02 -0.12 -0.03 12 1 -0.09 -0.01 -0.07 0.10 0.06 0.07 0.29 -0.14 -0.10 13 1 -0.33 0.13 0.01 0.08 0.09 0.11 0.24 -0.05 -0.02 14 1 -0.32 -0.10 -0.04 -0.34 0.19 0.03 -0.14 0.21 0.03 15 6 0.04 -0.01 0.04 -0.00 0.01 0.02 0.02 -0.09 0.04 16 1 0.03 0.23 -0.13 0.02 0.05 -0.07 -0.03 0.14 -0.01 17 1 -0.09 -0.09 -0.05 -0.00 0.05 -0.07 -0.12 -0.22 0.05 18 1 -0.13 -0.17 0.02 -0.04 -0.12 0.01 -0.13 -0.13 0.04 19 6 0.02 -0.00 0.03 0.02 0.01 0.04 0.02 -0.09 -0.05 20 1 0.09 -0.07 -0.11 0.10 -0.08 -0.11 -0.10 0.15 0.06 21 1 -0.14 0.08 0.01 -0.18 0.10 0.02 0.25 -0.05 -0.05 22 1 0.00 -0.04 -0.08 -0.01 -0.04 -0.08 0.25 -0.10 -0.02 23 1 -0.31 -0.08 -0.05 -0.29 -0.09 -0.06 -0.01 0.33 0.02 25 26 27 A A A Frequencies -- 1179.7928 1185.2256 1202.8881 Red. masses -- 1.9889 1.9371 1.6845 Frc consts -- 1.6311 1.6032 1.4360 IR Inten -- 4.6201 3.6388 1.0161 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.09 0.01 0.14 -0.06 0.16 0.02 -0.04 2 6 0.10 0.13 -0.01 0.13 -0.10 -0.03 -0.09 -0.01 -0.01 3 6 -0.06 -0.03 0.07 -0.09 0.04 -0.02 0.04 0.00 -0.02 4 1 0.03 -0.21 -0.06 0.01 -0.32 0.02 -0.01 0.15 0.01 5 1 0.04 -0.28 0.01 0.20 0.11 -0.03 -0.08 0.06 0.00 6 1 0.05 0.17 -0.05 0.17 0.29 0.01 -0.08 -0.15 0.01 7 6 -0.04 -0.13 -0.02 -0.04 0.00 0.08 0.01 0.04 -0.03 8 6 0.00 0.09 0.02 0.02 0.01 -0.03 -0.00 -0.03 0.01 9 1 -0.23 -0.12 -0.06 0.05 -0.02 0.08 0.05 0.04 -0.02 10 1 0.36 -0.03 0.11 0.01 0.02 0.08 -0.10 -0.00 -0.07 11 1 0.04 -0.15 -0.02 -0.13 -0.01 -0.03 0.06 0.05 0.03 12 1 0.04 -0.16 -0.24 -0.11 0.01 -0.06 0.02 0.04 0.09 13 1 -0.08 0.14 0.03 -0.22 0.19 0.11 0.06 -0.11 -0.06 14 1 -0.03 0.32 0.01 0.15 -0.25 -0.05 -0.30 -0.11 -0.03 15 6 -0.05 0.03 0.01 -0.00 -0.03 0.08 -0.09 0.01 0.05 16 1 0.03 -0.18 -0.04 0.05 -0.00 -0.09 0.03 -0.28 -0.03 17 1 0.09 0.21 -0.08 -0.05 0.00 -0.08 0.14 0.30 -0.10 18 1 0.08 -0.09 0.00 -0.09 -0.32 0.06 0.12 -0.23 0.04 19 6 -0.02 0.01 0.07 -0.03 -0.07 -0.01 -0.06 -0.04 0.07 20 1 0.02 0.03 -0.09 -0.14 0.19 0.01 -0.14 0.23 -0.04 21 1 -0.23 0.19 0.05 0.13 0.08 -0.03 -0.10 0.27 0.04 22 1 0.01 -0.06 -0.09 0.27 -0.12 -0.06 0.24 -0.14 -0.09 23 1 -0.10 -0.24 -0.10 -0.12 0.30 -0.06 0.45 0.08 -0.03 28 29 30 A A A Frequencies -- 1213.5283 1296.5551 1325.3454 Red. masses -- 2.1621 1.3503 1.2288 Frc consts -- 1.8760 1.3374 1.2717 IR Inten -- 0.4410 7.7368 1.1947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 -0.15 -0.05 -0.02 -0.07 -0.03 -0.02 -0.04 2 6 0.03 -0.01 0.19 -0.07 0.02 0.02 -0.03 -0.03 -0.06 3 6 -0.01 -0.01 -0.09 0.02 -0.00 -0.01 0.01 0.00 0.06 4 1 -0.06 -0.11 0.17 -0.01 0.05 0.02 0.04 0.06 -0.11 5 1 0.07 0.35 -0.01 -0.04 0.03 0.00 -0.03 -0.16 0.02 6 1 0.07 -0.11 0.15 -0.03 -0.07 -0.00 -0.04 0.09 -0.10 7 6 0.03 0.03 -0.12 -0.05 -0.02 0.06 -0.00 0.04 0.00 8 6 -0.03 -0.01 0.08 0.02 0.03 -0.07 -0.01 -0.05 0.03 9 1 -0.10 0.06 -0.16 0.07 -0.06 0.14 0.06 0.06 -0.04 10 1 -0.05 -0.04 -0.18 0.09 0.04 0.18 -0.16 -0.01 -0.10 11 1 0.31 0.04 0.09 -0.20 -0.04 -0.08 0.09 0.09 0.06 12 1 0.00 0.05 0.17 -0.12 -0.01 -0.08 0.47 -0.08 0.03 13 1 -0.01 -0.21 -0.17 0.54 -0.02 0.10 -0.37 0.05 -0.02 14 1 0.04 0.06 0.19 0.54 -0.14 -0.01 0.41 0.43 -0.00 15 6 0.04 0.01 0.07 0.02 0.01 0.04 0.01 -0.01 0.04 16 1 0.06 0.18 -0.15 0.04 0.07 -0.08 0.01 0.12 -0.07 17 1 -0.09 -0.02 -0.13 -0.04 0.01 -0.09 -0.00 0.04 -0.08 18 1 -0.15 -0.24 0.04 -0.06 -0.09 0.02 -0.04 -0.04 0.03 19 6 0.04 0.01 0.05 0.02 0.01 0.05 0.01 0.00 0.02 20 1 0.13 -0.09 -0.14 0.09 -0.05 -0.09 0.03 -0.01 -0.04 21 1 -0.21 0.11 0.03 -0.13 0.06 0.03 -0.04 0.01 0.01 22 1 -0.04 -0.06 -0.12 -0.04 -0.04 -0.09 -0.02 -0.02 -0.05 23 1 -0.23 -0.02 -0.15 0.34 0.06 -0.05 0.21 0.20 -0.03 31 32 33 A A A Frequencies -- 1360.3719 1371.0010 1390.4464 Red. masses -- 1.2712 1.3412 1.4011 Frc consts -- 1.3861 1.4853 1.5960 IR Inten -- 5.2794 0.7539 0.6225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.09 0.07 0.00 0.07 0.06 -0.01 2 6 0.02 -0.04 -0.01 0.03 -0.08 -0.03 0.00 -0.11 0.02 3 6 0.01 0.00 0.02 -0.01 -0.01 0.03 -0.00 0.02 0.03 4 1 0.01 0.07 -0.06 0.00 0.11 -0.09 0.02 0.02 -0.04 5 1 0.01 -0.01 0.01 0.05 0.03 0.02 0.00 -0.09 0.00 6 1 -0.00 0.04 -0.04 0.04 0.14 -0.07 -0.00 0.06 -0.01 7 6 0.02 -0.01 -0.02 0.05 -0.00 -0.01 -0.09 0.05 -0.02 8 6 0.01 0.03 -0.00 0.01 0.03 0.01 0.02 -0.01 -0.03 9 1 -0.06 -0.03 -0.02 -0.10 -0.04 -0.06 0.09 0.01 0.05 10 1 0.07 0.01 0.02 0.02 0.01 -0.04 -0.01 0.02 0.09 11 1 -0.04 -0.05 -0.02 -0.06 -0.06 -0.01 -0.04 0.07 -0.01 12 1 -0.37 0.09 -0.01 -0.44 0.12 0.01 0.09 0.00 0.03 13 1 0.12 -0.06 -0.02 -0.07 -0.01 -0.02 0.53 -0.20 -0.02 14 1 -0.24 0.29 0.04 -0.24 0.35 0.03 0.01 0.59 0.13 15 6 0.00 0.03 0.05 0.03 0.01 -0.02 -0.01 -0.01 -0.02 16 1 0.07 0.04 -0.12 0.01 -0.04 0.06 -0.01 -0.04 0.02 17 1 -0.01 0.09 -0.10 -0.09 -0.13 0.03 0.02 -0.02 0.06 18 1 -0.00 -0.11 0.03 -0.08 -0.02 -0.02 0.05 0.01 -0.01 19 6 0.00 0.02 -0.04 0.01 -0.00 0.04 -0.02 -0.01 -0.01 20 1 -0.04 -0.01 0.11 0.09 -0.08 -0.10 -0.03 0.03 -0.01 21 1 0.01 -0.10 -0.02 -0.03 0.01 0.03 0.08 0.04 -0.01 22 1 -0.09 0.07 0.06 0.09 -0.08 -0.11 0.07 -0.00 0.03 23 1 -0.03 0.74 0.02 0.54 -0.34 0.02 -0.39 -0.22 -0.02 34 35 36 A A A Frequencies -- 1403.6793 1430.8372 1437.1373 Red. masses -- 1.4602 1.2445 1.2734 Frc consts -- 1.6952 1.5012 1.5496 IR Inten -- 0.6270 2.5195 3.9755 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.02 -0.01 0.04 -0.00 0.01 -0.01 -0.00 2 6 -0.12 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.03 0.01 3 6 0.03 -0.02 0.01 0.00 -0.00 0.00 -0.02 -0.11 0.01 4 1 -0.02 0.15 0.02 0.00 0.01 -0.01 -0.10 0.38 -0.13 5 1 -0.12 0.08 0.04 -0.01 0.03 0.01 0.12 0.41 0.10 6 1 -0.02 0.03 -0.10 0.01 0.03 -0.03 0.22 0.32 -0.15 7 6 0.11 -0.03 0.01 0.01 -0.01 0.00 -0.04 -0.00 -0.01 8 6 -0.01 0.03 0.01 0.03 0.01 0.01 0.08 0.00 0.03 9 1 -0.10 -0.05 -0.02 -0.09 -0.06 -0.07 -0.22 -0.16 -0.20 10 1 0.02 0.01 -0.06 -0.08 0.04 -0.06 -0.31 0.11 -0.13 11 1 -0.02 -0.11 -0.02 -0.12 -0.04 -0.01 -0.33 -0.03 0.00 12 1 -0.47 0.11 -0.02 -0.14 0.03 -0.00 0.18 -0.05 0.01 13 1 -0.30 0.09 0.01 -0.01 0.01 0.00 0.10 0.01 0.01 14 1 0.54 0.11 0.03 0.03 0.04 0.01 -0.02 -0.09 -0.01 15 6 -0.02 0.01 -0.00 -0.02 -0.09 0.02 -0.01 -0.01 -0.00 16 1 0.03 -0.12 -0.04 -0.04 0.30 -0.17 -0.01 0.02 -0.00 17 1 -0.02 -0.03 0.05 0.19 0.22 -0.17 0.03 0.04 -0.00 18 1 0.09 -0.05 -0.01 0.10 0.37 0.04 0.02 0.02 0.00 19 6 -0.03 0.00 -0.00 0.07 -0.07 -0.03 -0.02 0.02 0.00 20 1 0.01 -0.03 -0.05 -0.17 0.33 0.17 0.05 -0.11 -0.04 21 1 0.13 0.00 -0.00 -0.33 0.28 -0.05 0.09 -0.06 0.01 22 1 0.09 -0.00 0.01 -0.32 0.09 0.21 0.10 -0.01 -0.02 23 1 -0.41 -0.10 -0.04 0.00 -0.11 -0.00 -0.06 0.03 0.00 37 38 39 A A A Frequencies -- 1443.9899 1450.5910 1512.3284 Red. masses -- 1.2170 1.2158 1.0631 Frc consts -- 1.4951 1.5074 1.4326 IR Inten -- 3.1402 3.5156 0.4111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 2 6 0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.01 3 6 -0.01 -0.08 0.02 0.00 0.03 -0.01 0.02 0.00 0.00 4 1 -0.05 0.28 -0.15 0.01 -0.11 0.07 0.01 -0.12 0.14 5 1 0.08 0.35 0.09 -0.01 -0.15 -0.05 -0.28 0.06 0.04 6 1 0.11 0.24 -0.17 -0.03 -0.11 0.11 -0.06 0.08 -0.19 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.04 8 6 -0.09 -0.01 -0.05 0.01 0.01 0.01 -0.00 0.01 0.01 9 1 0.27 0.13 0.31 -0.03 -0.01 -0.03 0.09 0.07 0.04 10 1 0.33 -0.12 0.23 -0.01 0.01 -0.03 0.05 -0.04 -0.21 11 1 0.46 0.06 -0.00 -0.04 -0.02 -0.00 -0.06 -0.18 -0.03 12 1 -0.00 0.01 0.04 -0.08 0.02 -0.02 0.04 0.01 0.49 13 1 0.01 0.04 0.01 0.00 -0.02 -0.01 0.14 0.47 0.09 14 1 -0.04 -0.01 -0.01 -0.05 -0.01 0.01 -0.03 0.02 -0.00 15 6 -0.01 -0.03 0.01 -0.03 -0.09 0.03 0.02 -0.00 0.01 16 1 -0.01 0.11 -0.08 -0.03 0.33 -0.24 -0.00 -0.10 0.13 17 1 0.07 0.09 -0.06 0.20 0.26 -0.20 -0.05 0.05 -0.22 18 1 0.05 0.15 0.02 0.14 0.41 0.06 -0.26 0.12 0.01 19 6 -0.01 0.00 -0.00 -0.07 0.05 0.03 -0.01 -0.01 0.00 20 1 0.01 -0.03 -0.01 0.15 -0.27 -0.20 0.05 -0.02 -0.15 21 1 0.02 0.01 -0.00 0.31 -0.21 0.05 0.15 0.15 -0.01 22 1 0.03 0.00 0.01 0.28 -0.09 -0.19 -0.03 0.04 0.12 23 1 0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1519.0784 1523.4446 1528.2956 Red. masses -- 1.0517 1.0433 1.0466 Frc consts -- 1.4299 1.4266 1.4403 IR Inten -- 0.8331 5.4339 2.4303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.00 3 6 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.00 0.00 0.01 4 1 0.06 -0.10 -0.08 -0.08 0.18 0.06 0.04 -0.02 -0.12 5 1 -0.04 0.10 0.03 0.17 -0.20 -0.07 0.08 0.05 0.01 6 1 -0.11 -0.02 -0.13 0.19 -0.03 0.29 -0.08 -0.06 -0.02 7 6 -0.01 -0.02 -0.02 -0.00 -0.00 -0.02 0.01 -0.02 -0.00 8 6 -0.00 -0.00 0.01 0.00 0.02 -0.01 -0.00 -0.04 0.01 9 1 0.06 0.08 -0.03 -0.00 -0.15 0.24 0.01 0.26 -0.43 10 1 0.06 -0.04 -0.12 -0.14 0.05 -0.09 0.25 -0.09 0.19 11 1 -0.08 -0.06 -0.01 0.14 -0.23 -0.04 -0.23 0.46 0.08 12 1 0.02 0.01 0.29 0.06 0.00 0.18 -0.02 -0.01 0.06 13 1 0.09 0.27 0.05 0.02 0.16 0.02 0.02 0.09 0.02 14 1 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.02 -0.02 0.00 15 6 -0.03 0.00 -0.00 -0.00 0.01 0.02 0.00 0.01 0.02 16 1 0.03 0.11 -0.23 0.11 -0.15 -0.19 0.13 -0.19 -0.19 17 1 0.04 -0.09 0.29 -0.17 -0.10 -0.11 -0.21 -0.10 -0.19 18 1 0.39 -0.13 -0.00 0.09 0.11 0.02 0.04 0.17 0.02 19 6 0.03 0.03 0.01 0.00 0.01 -0.03 -0.00 0.00 -0.02 20 1 -0.10 0.13 0.19 -0.01 -0.26 0.34 0.01 -0.14 0.13 21 1 -0.21 -0.39 0.03 -0.26 0.04 -0.03 -0.08 0.07 -0.02 22 1 -0.03 -0.13 -0.35 0.30 0.05 0.16 0.15 0.04 0.13 23 1 -0.00 -0.02 0.00 0.02 -0.04 -0.00 -0.01 -0.04 0.00 43 44 45 A A A Frequencies -- 1530.1127 1536.0201 1539.5720 Red. masses -- 1.0582 1.0542 1.0592 Frc consts -- 1.4598 1.4655 1.4792 IR Inten -- 0.8796 2.3436 5.1096 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 -0.03 -0.01 0.01 0.00 -0.00 0.00 2 6 -0.03 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 3 6 -0.04 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 4 1 0.12 0.09 -0.50 0.01 0.03 -0.09 -0.02 -0.01 0.07 5 1 0.59 -0.01 -0.04 0.15 -0.03 -0.02 -0.04 -0.06 -0.01 6 1 -0.10 -0.26 0.23 0.01 -0.06 0.09 0.03 0.00 0.04 7 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.03 -0.04 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 9 1 0.02 0.03 0.00 0.01 -0.01 0.03 -0.28 -0.34 0.02 10 1 0.02 -0.02 -0.07 -0.02 0.00 -0.04 -0.28 0.18 0.55 11 1 -0.03 -0.06 -0.01 0.01 -0.05 -0.01 0.24 0.38 0.06 12 1 -0.05 0.02 0.17 0.04 -0.00 0.08 -0.03 0.02 0.26 13 1 0.04 0.16 0.03 0.02 0.07 0.01 -0.00 0.25 0.02 14 1 0.06 -0.01 0.01 -0.03 -0.02 -0.00 -0.01 0.02 0.00 15 6 0.01 -0.01 -0.01 -0.03 0.02 0.01 0.00 -0.00 -0.00 16 1 -0.08 0.02 0.21 0.12 0.02 -0.35 -0.00 -0.00 0.01 17 1 0.09 0.10 -0.07 -0.10 -0.18 0.22 0.00 0.01 -0.01 18 1 -0.22 0.00 -0.01 0.44 -0.07 0.01 -0.02 0.01 0.00 19 6 0.00 -0.00 0.01 -0.01 -0.03 0.01 0.00 0.00 0.01 20 1 -0.01 0.11 -0.08 0.10 0.04 -0.39 -0.02 0.11 -0.07 21 1 0.06 -0.05 0.01 0.34 0.35 -0.02 0.04 -0.07 0.01 22 1 -0.10 -0.03 -0.08 -0.19 0.10 0.24 -0.10 -0.03 -0.10 23 1 -0.06 0.00 -0.00 0.05 0.02 0.01 -0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1543.5475 1556.3826 2983.2752 Red. masses -- 1.0453 1.0471 1.0805 Frc consts -- 1.4673 1.4944 5.6660 IR Inten -- 15.7597 2.6457 4.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.00 0.02 -0.00 -0.00 0.03 2 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.07 3 6 -0.01 -0.00 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 4 1 -0.12 0.18 0.20 -0.18 0.29 0.27 -0.02 -0.00 -0.01 5 1 0.00 -0.18 -0.05 0.02 -0.21 -0.06 -0.00 0.01 -0.06 6 1 0.22 0.07 0.21 0.35 0.13 0.30 0.02 -0.01 -0.01 7 6 0.00 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 8 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 9 1 0.04 0.15 -0.18 0.09 0.15 -0.09 -0.01 0.01 0.01 10 1 0.17 -0.07 0.04 0.15 -0.07 -0.08 -0.00 -0.01 0.00 11 1 -0.10 0.16 0.03 -0.08 0.02 0.01 0.00 0.00 -0.02 12 1 -0.06 0.01 0.15 0.01 -0.01 -0.00 0.01 0.01 0.00 13 1 0.02 0.17 0.03 0.00 0.00 0.01 0.01 0.02 -0.10 14 1 0.04 0.03 -0.01 0.01 0.02 -0.01 0.01 -0.13 0.89 15 6 -0.01 -0.01 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.00 16 1 -0.18 0.32 0.22 0.07 -0.16 -0.06 0.02 0.00 0.01 17 1 0.32 0.14 0.33 -0.13 -0.05 -0.16 -0.01 0.01 0.01 18 1 0.02 -0.27 -0.03 -0.04 0.12 0.01 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.01 0.02 -0.00 0.02 -0.00 0.00 -0.00 20 1 0.03 -0.15 0.06 -0.06 0.31 -0.16 0.02 0.01 0.01 21 1 -0.04 0.14 -0.02 0.08 -0.20 0.03 -0.00 0.00 0.01 22 1 0.12 0.05 0.17 -0.30 -0.09 -0.28 -0.00 -0.01 0.01 23 1 0.04 0.04 -0.02 -0.03 0.00 0.02 0.01 0.01 -0.42 49 50 51 A A A Frequencies -- 2999.2538 3025.2195 3037.3132 Red. masses -- 1.0838 1.0692 1.0393 Frc consts -- 5.7441 5.7653 5.6491 IR Inten -- 25.2957 33.7837 19.6823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 -0.00 -0.01 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.05 0.01 0.02 -0.01 -0.00 -0.00 5 1 -0.01 0.01 -0.06 -0.01 0.03 -0.15 0.00 -0.00 0.02 6 1 0.00 -0.00 -0.00 -0.03 0.03 0.03 0.02 -0.02 -0.02 7 6 -0.00 -0.00 0.02 -0.00 -0.01 -0.07 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 9 1 -0.01 0.01 0.01 0.02 -0.03 -0.01 -0.01 0.01 0.01 10 1 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 11 1 0.00 -0.00 0.00 0.01 0.02 -0.11 0.00 0.00 -0.02 12 1 -0.01 -0.03 0.01 0.07 0.28 -0.04 -0.01 -0.03 0.00 13 1 0.01 0.04 -0.21 -0.06 -0.19 0.88 -0.00 -0.01 0.04 14 1 0.00 -0.05 0.38 0.00 -0.02 0.15 0.00 -0.00 0.01 15 6 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.02 0.02 16 1 -0.02 -0.00 -0.00 -0.02 -0.00 -0.01 0.30 0.08 0.12 17 1 0.01 -0.01 -0.00 0.02 -0.02 -0.01 -0.16 0.15 0.09 18 1 0.00 0.00 -0.10 -0.00 0.00 -0.02 0.01 0.02 -0.46 19 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.03 -0.01 -0.03 20 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.37 -0.16 -0.13 21 1 -0.00 -0.01 -0.10 -0.00 -0.00 -0.04 -0.01 0.05 0.59 22 1 0.01 0.02 -0.01 -0.00 -0.01 0.00 0.04 0.28 -0.13 23 1 -0.03 -0.01 0.88 -0.00 -0.00 0.14 0.00 -0.00 0.02 52 53 54 A A A Frequencies -- 3042.8952 3043.5769 3045.5062 Red. masses -- 1.0404 1.0400 1.0408 Frc consts -- 5.6760 5.6761 5.6874 IR Inten -- 52.5975 27.4666 14.6815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.03 -0.02 -0.00 -0.02 0.02 -0.00 -0.02 0.02 4 1 -0.27 -0.07 -0.09 0.18 0.05 0.06 0.18 0.04 0.06 5 1 0.05 -0.11 0.53 -0.03 0.07 -0.35 -0.04 0.09 -0.46 6 1 0.19 -0.16 -0.15 -0.11 0.09 0.08 -0.13 0.11 0.11 7 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 8 6 -0.01 -0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 -0.03 9 1 0.11 -0.10 -0.07 -0.20 0.19 0.12 0.28 -0.27 -0.18 10 1 0.05 0.14 -0.02 -0.09 -0.26 0.04 0.12 0.34 -0.05 11 1 -0.01 -0.03 0.17 0.02 0.06 -0.34 -0.03 -0.10 0.55 12 1 0.02 0.09 -0.01 0.00 0.00 0.00 0.01 0.04 -0.00 13 1 -0.01 -0.02 0.09 0.01 0.02 -0.10 0.00 0.01 -0.05 14 1 0.00 -0.01 0.09 0.00 0.00 -0.01 -0.00 0.00 -0.00 15 6 0.01 0.02 -0.02 0.01 0.02 -0.02 0.00 0.01 -0.01 16 1 -0.26 -0.07 -0.10 -0.27 -0.07 -0.11 -0.08 -0.02 -0.03 17 1 0.15 -0.15 -0.08 0.15 -0.14 -0.08 0.05 -0.05 -0.03 18 1 -0.01 -0.02 0.37 -0.01 -0.02 0.42 -0.00 -0.01 0.13 19 6 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.01 -0.00 -0.01 20 1 -0.18 -0.08 -0.06 -0.20 -0.08 -0.07 -0.08 -0.03 -0.03 21 1 -0.00 0.02 0.27 -0.00 0.03 0.34 -0.00 0.01 0.15 22 1 0.02 0.16 -0.07 0.02 0.15 -0.07 0.01 0.05 -0.02 23 1 0.00 0.00 0.08 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 55 56 57 A A A Frequencies -- 3081.9478 3096.2908 3104.1728 Red. masses -- 1.0931 1.1006 1.0997 Frc consts -- 6.1175 6.2170 6.2432 IR Inten -- 16.3922 1.0282 68.4949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.05 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 5 1 0.00 -0.01 0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 7 6 -0.02 -0.07 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 9 1 0.02 -0.01 -0.02 -0.01 0.01 0.00 0.10 -0.09 -0.06 10 1 -0.10 -0.28 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.01 -0.02 0.12 -0.00 -0.00 0.01 0.00 0.02 -0.11 12 1 0.22 0.85 -0.07 -0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.01 0.04 -0.24 -0.00 0.00 0.00 -0.00 0.00 -0.02 14 1 0.00 0.01 -0.05 0.00 -0.00 -0.01 0.00 -0.00 0.02 15 6 -0.01 0.01 0.01 0.03 0.01 0.05 -0.04 -0.01 -0.05 16 1 0.06 0.02 0.03 -0.46 -0.12 -0.17 0.54 0.15 0.19 17 1 0.09 -0.09 -0.05 0.04 -0.03 -0.01 -0.06 0.05 0.02 18 1 -0.00 0.01 -0.13 0.01 0.02 -0.39 -0.02 -0.03 0.45 19 6 0.00 0.00 0.00 -0.04 -0.01 -0.05 -0.03 -0.01 -0.04 20 1 -0.01 -0.00 -0.00 0.53 0.23 0.17 0.43 0.18 0.14 21 1 0.00 -0.00 -0.02 -0.02 0.03 0.46 -0.01 0.03 0.37 22 1 -0.00 -0.02 0.01 -0.02 -0.08 0.02 -0.02 -0.08 0.02 23 1 0.00 0.00 -0.03 -0.00 0.00 0.01 -0.00 -0.00 0.11 58 59 60 A A A Frequencies -- 3105.8450 3111.0132 3118.3196 Red. masses -- 1.1014 1.0963 1.0997 Frc consts -- 6.2596 6.2513 6.3002 IR Inten -- 50.4368 41.4008 15.6586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.03 -0.02 -0.07 0.02 -0.02 -0.04 4 1 -0.02 -0.00 -0.01 0.61 0.16 0.18 0.05 0.01 0.00 5 1 -0.00 0.00 -0.00 0.03 -0.10 0.46 0.02 -0.05 0.23 6 1 0.03 -0.02 -0.02 -0.23 0.19 0.15 -0.32 0.28 0.24 7 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 8 6 0.04 -0.02 -0.07 0.00 0.04 -0.01 -0.00 -0.06 0.01 9 1 -0.48 0.47 0.28 0.12 -0.10 -0.07 -0.19 0.16 0.12 10 1 -0.02 -0.08 -0.01 -0.12 -0.31 0.04 0.20 0.54 -0.08 11 1 -0.02 -0.12 0.62 -0.01 -0.02 0.16 0.01 0.02 -0.18 12 1 -0.01 -0.04 0.00 -0.04 -0.16 0.01 0.03 0.12 -0.01 13 1 -0.01 -0.02 0.12 -0.01 -0.01 0.08 0.00 0.01 -0.04 14 1 -0.00 -0.00 0.03 -0.00 -0.01 0.08 0.00 -0.01 0.03 15 6 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.01 0.01 16 1 0.10 0.03 0.04 -0.03 -0.01 -0.01 0.08 0.02 0.03 17 1 -0.02 0.02 0.01 -0.07 0.07 0.03 0.17 -0.17 -0.09 18 1 -0.00 -0.01 0.10 0.00 -0.00 0.05 -0.00 0.01 -0.07 19 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.03 -0.02 20 1 0.08 0.03 0.03 -0.01 -0.00 -0.01 -0.10 -0.04 -0.04 21 1 -0.00 0.00 0.06 -0.00 0.00 0.04 0.00 0.01 0.12 22 1 -0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.04 -0.32 0.14 23 1 -0.00 -0.00 0.03 0.00 0.00 0.02 -0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3124.9458 3127.9585 3134.3467 Red. masses -- 1.0997 1.0974 1.0994 Frc consts -- 6.3272 6.3260 6.3633 IR Inten -- 73.6245 62.0976 17.1844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.04 0.00 -0.01 0.00 -0.00 -0.01 0.07 -0.02 -0.02 4 1 0.40 0.11 0.13 0.02 0.00 0.00 -0.42 -0.12 -0.14 5 1 -0.00 -0.01 0.07 0.00 -0.01 0.04 0.02 -0.02 0.07 6 1 0.13 -0.12 -0.11 -0.07 0.06 0.05 -0.43 0.38 0.33 7 6 -0.00 -0.01 0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 8 6 -0.00 -0.04 0.01 -0.00 -0.03 0.01 0.00 0.02 -0.00 9 1 -0.10 0.08 0.06 -0.07 0.06 0.04 0.04 -0.03 -0.02 10 1 0.12 0.34 -0.05 0.09 0.23 -0.03 -0.05 -0.15 0.02 11 1 0.01 0.01 -0.12 0.00 0.01 -0.08 -0.00 -0.01 0.05 12 1 0.02 0.07 -0.01 0.07 0.26 -0.02 -0.01 -0.05 0.00 13 1 0.00 0.01 -0.03 0.00 0.01 -0.06 -0.00 -0.00 0.02 14 1 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 15 6 -0.02 0.01 0.01 0.06 -0.04 -0.03 -0.00 0.00 0.00 16 1 0.08 0.03 0.03 -0.24 -0.08 -0.11 0.01 0.01 0.01 17 1 0.13 -0.13 -0.07 -0.55 0.56 0.29 0.03 -0.03 -0.02 18 1 -0.00 0.01 -0.05 0.01 -0.02 0.21 -0.00 0.00 -0.01 19 6 -0.02 -0.06 0.03 -0.00 -0.01 0.00 -0.02 -0.04 0.02 20 1 0.21 0.08 0.08 0.01 0.01 0.01 0.15 0.06 0.06 21 1 -0.00 -0.03 -0.17 -0.00 -0.00 -0.02 -0.00 -0.02 -0.11 22 1 0.07 0.61 -0.26 0.01 0.08 -0.04 0.06 0.46 -0.19 23 1 0.00 0.00 -0.04 -0.00 -0.00 0.03 0.00 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 100.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 483.475373 1100.897608 1459.865416 X 1.000000 0.000492 -0.000409 Y -0.000493 0.999998 -0.002035 Z 0.000408 0.002036 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17915 0.07868 0.05933 Rotational constants (GHZ): 3.73285 1.63934 1.23624 Zero-point vibrational energy 572689.7 (Joules/Mol) 136.87613 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.12 95.30 276.33 302.40 314.58 (Kelvin) 334.17 376.91 485.48 534.14 552.68 605.83 656.83 707.36 1102.54 1155.17 1229.99 1338.15 1350.92 1399.40 1408.42 1442.17 1464.29 1518.98 1580.87 1697.46 1705.28 1730.69 1746.00 1865.45 1906.88 1957.27 1972.56 2000.54 2019.58 2058.66 2067.72 2077.58 2087.08 2175.90 2185.61 2191.90 2198.88 2201.49 2209.99 2215.10 2220.82 2239.29 4292.27 4315.26 4352.62 4370.02 4378.05 4379.03 4381.80 4434.24 4454.87 4466.21 4468.62 4476.05 4486.57 4496.10 4500.43 4509.63 Zero-point correction= 0.218126 (Hartree/Particle) Thermal correction to Energy= 0.227822 Thermal correction to Enthalpy= 0.228766 Thermal correction to Gibbs Free Energy= 0.183235 Sum of electronic and zero-point Energies= -276.175517 Sum of electronic and thermal Energies= -276.165821 Sum of electronic and thermal Enthalpies= -276.164877 Sum of electronic and thermal Free Energies= -276.210409 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 142.961 35.130 95.829 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.722 Rotational 0.889 2.981 28.143 Vibrational 141.183 29.168 27.965 Vibration 1 0.593 1.985 6.479 Vibration 2 0.598 1.970 4.262 Vibration 3 0.634 1.851 2.208 Vibration 4 0.642 1.825 2.042 Vibration 5 0.646 1.813 1.970 Vibration 6 0.653 1.792 1.861 Vibration 7 0.669 1.742 1.649 Vibration 8 0.718 1.601 1.224 Vibration 9 0.743 1.531 1.075 Vibration 10 0.753 1.504 1.023 Vibration 11 0.784 1.424 0.888 Vibration 12 0.815 1.346 0.776 Vibration 13 0.847 1.269 0.679 Q Log10(Q) Ln(Q) Total Bot 0.522295D-84 -84.282084 -194.066670 Total V=0 0.111897D+17 16.048818 36.953768 Vib (Bot) 0.420324D-97 -97.376416 -224.217483 Vib (Bot) 1 0.957722D+01 0.981239 2.259387 Vib (Bot) 2 0.311542D+01 0.493517 1.136364 Vib (Bot) 3 0.104128D+01 0.017567 0.040449 Vib (Bot) 4 0.944931D+00 -0.024600 -0.056643 Vib (Bot) 5 0.905211D+00 -0.043250 -0.099587 Vib (Bot) 6 0.847161D+00 -0.072034 -0.165865 Vib (Bot) 7 0.740722D+00 -0.130345 -0.300130 Vib (Bot) 8 0.551191D+00 -0.258698 -0.595673 Vib (Bot) 9 0.489979D+00 -0.309822 -0.713392 Vib (Bot) 10 0.469324D+00 -0.328528 -0.756463 Vib (Bot) 11 0.416657D+00 -0.380221 -0.875491 Vib (Bot) 12 0.373648D+00 -0.427538 -0.984442 Vib (Bot) 13 0.336766D+00 -0.472671 -1.088366 Vib (V=0) 0.900505D+03 2.954486 6.802956 Vib (V=0) 1 0.100903D+02 1.003902 2.311571 Vib (V=0) 2 0.365529D+01 0.562922 1.296175 Vib (V=0) 3 0.165510D+01 0.218825 0.503862 Vib (V=0) 4 0.156906D+01 0.195640 0.450479 Vib (V=0) 5 0.153412D+01 0.185860 0.427958 Vib (V=0) 6 0.148371D+01 0.171348 0.394544 Vib (V=0) 7 0.139368D+01 0.144164 0.331950 Vib (V=0) 8 0.124419D+01 0.094885 0.218481 Vib (V=0) 9 0.120006D+01 0.079202 0.182369 Vib (V=0) 10 0.118576D+01 0.073996 0.170383 Vib (V=0) 11 0.115085D+01 0.061018 0.140499 Vib (V=0) 12 0.112419D+01 0.050840 0.117062 Vib (V=0) 13 0.110284D+01 0.042511 0.097885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393794D+08 7.595269 17.488753 Rotational 0.315546D+06 5.499063 12.662060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000852 0.000004092 -0.000010888 2 6 0.000001963 0.000004689 0.000008034 3 6 -0.000000700 -0.000002909 0.000000269 4 1 -0.000001665 -0.000000730 0.000002758 5 1 0.000000074 -0.000000137 0.000002427 6 1 -0.000000517 0.000000039 -0.000001638 7 6 -0.000000893 -0.000003596 0.000001746 8 6 -0.000002252 0.000001515 -0.000001798 9 1 -0.000001213 -0.000000057 0.000000351 10 1 0.000001082 0.000001636 -0.000000524 11 1 -0.000001034 -0.000000025 0.000000285 12 1 -0.000001474 0.000002372 -0.000008335 13 1 -0.000000713 -0.000000069 0.000000166 14 1 0.000000097 -0.000000895 -0.000000224 15 6 0.000001649 -0.000000526 0.000002582 16 1 -0.000000411 -0.000000082 -0.000001750 17 1 0.000000970 -0.000003418 0.000005376 18 1 0.000000777 -0.000000419 -0.000001550 19 6 0.000000185 -0.000001182 0.000002396 20 1 0.000001528 -0.000000143 -0.000000927 21 1 0.000000675 -0.000000824 -0.000001542 22 1 0.000001159 -0.000000080 0.000002132 23 1 -0.000000140 0.000000748 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010888 RMS 0.000002544 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012398 RMS 0.000002883 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00014 0.00131 0.00228 0.00270 0.00303 Eigenvalues --- 0.00387 0.03411 0.03487 0.03683 0.04041 Eigenvalues --- 0.04218 0.04388 0.04513 0.04703 0.04736 Eigenvalues --- 0.04775 0.04802 0.04825 0.04836 0.04962 Eigenvalues --- 0.05199 0.05251 0.07579 0.10832 0.12245 Eigenvalues --- 0.12376 0.12445 0.12606 0.12717 0.13180 Eigenvalues --- 0.14214 0.14353 0.14926 0.15185 0.15438 Eigenvalues --- 0.16273 0.17796 0.18200 0.19644 0.22205 Eigenvalues --- 0.23617 0.27374 0.28669 0.28878 0.29462 Eigenvalues --- 0.30518 0.31070 0.32073 0.32487 0.32938 Eigenvalues --- 0.33242 0.33404 0.33446 0.33489 0.33643 Eigenvalues --- 0.33709 0.34048 0.34227 0.34537 0.34666 Eigenvalues --- 0.35048 0.35275 0.35589 Angle between quadratic step and forces= 81.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034798 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94183 0.00000 0.00000 0.00003 0.00003 2.94186 R2 2.90931 -0.00000 0.00000 -0.00001 -0.00001 2.90930 R3 2.90875 -0.00000 0.00000 -0.00002 -0.00002 2.90873 R4 2.08283 -0.00000 0.00000 -0.00000 -0.00000 2.08282 R5 2.90868 -0.00000 0.00000 -0.00001 -0.00001 2.90867 R6 2.92217 -0.00000 0.00000 0.00001 0.00001 2.92218 R7 2.08466 -0.00000 0.00000 -0.00000 -0.00000 2.08465 R8 2.06836 0.00000 0.00000 0.00001 0.00001 2.06836 R9 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 R10 2.06701 0.00000 0.00000 0.00000 0.00000 2.06702 R11 2.89964 -0.00000 0.00000 -0.00001 -0.00001 2.89962 R12 2.07021 0.00000 0.00000 0.00001 0.00001 2.07022 R13 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07953 R14 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R15 2.06954 0.00000 0.00000 0.00001 0.00001 2.06954 R16 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 R17 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 R18 2.06736 0.00000 0.00000 0.00001 0.00001 2.06736 R19 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07532 R20 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R21 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07570 R22 2.06722 0.00000 0.00000 0.00000 0.00000 2.06722 A1 1.96245 -0.00001 0.00000 -0.00006 -0.00006 1.96238 A2 1.96822 0.00000 0.00000 0.00004 0.00004 1.96826 A3 1.87151 0.00000 0.00000 -0.00001 -0.00001 1.87150 A4 1.89797 0.00001 0.00000 0.00003 0.00003 1.89799 A5 1.88302 0.00000 0.00000 0.00001 0.00001 1.88303 A6 1.87676 -0.00000 0.00000 0.00000 0.00000 1.87676 A7 1.95678 0.00001 0.00000 0.00005 0.00005 1.95683 A8 1.95028 -0.00001 0.00000 -0.00004 -0.00004 1.95024 A9 1.86772 0.00000 0.00000 -0.00000 -0.00000 1.86772 A10 1.92665 0.00000 0.00000 -0.00004 -0.00004 1.92662 A11 1.88017 -0.00000 0.00000 0.00001 0.00001 1.88018 A12 1.87816 0.00000 0.00000 0.00002 0.00002 1.87817 A13 1.94381 -0.00000 0.00000 -0.00002 -0.00002 1.94379 A14 1.93469 0.00000 0.00000 0.00001 0.00001 1.93470 A15 1.95694 -0.00000 0.00000 0.00000 0.00000 1.95694 A16 1.87620 -0.00000 0.00000 -0.00001 -0.00001 1.87619 A17 1.86723 0.00000 0.00000 0.00002 0.00002 1.86725 A18 1.88124 -0.00000 0.00000 0.00000 0.00000 1.88124 A19 2.00687 -0.00000 0.00000 -0.00004 -0.00004 2.00684 A20 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91298 A21 1.89702 0.00000 0.00000 -0.00001 -0.00001 1.89700 A22 1.88076 0.00001 0.00000 0.00005 0.00005 1.88082 A23 1.91000 0.00000 0.00000 0.00001 0.00001 1.91001 A24 1.84984 -0.00000 0.00000 -0.00001 -0.00001 1.84983 A25 1.93170 0.00000 0.00000 0.00003 0.00003 1.93173 A26 1.96390 -0.00000 0.00000 -0.00003 -0.00003 1.96386 A27 1.93809 0.00000 0.00000 0.00001 0.00001 1.93810 A28 1.87159 0.00000 0.00000 0.00001 0.00001 1.87159 A29 1.87666 -0.00000 0.00000 0.00000 0.00000 1.87666 A30 1.87819 0.00000 0.00000 -0.00001 -0.00001 1.87818 A31 1.92909 0.00000 0.00000 0.00003 0.00003 1.92913 A32 1.97206 -0.00001 0.00000 -0.00003 -0.00003 1.97203 A33 1.93244 0.00000 0.00000 -0.00001 -0.00001 1.93243 A34 1.87110 0.00000 0.00000 0.00002 0.00002 1.87112 A35 1.87518 -0.00000 0.00000 -0.00000 -0.00000 1.87518 A36 1.88011 0.00000 0.00000 -0.00001 -0.00001 1.88010 A37 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A38 1.93743 0.00000 0.00000 0.00001 0.00001 1.93743 A39 1.96439 -0.00000 0.00000 -0.00001 -0.00001 1.96439 A40 1.87460 -0.00000 0.00000 -0.00001 -0.00001 1.87459 A41 1.87403 0.00000 0.00000 0.00001 0.00001 1.87404 A42 1.88206 -0.00000 0.00000 0.00000 0.00000 1.88206 D1 -2.99410 -0.00001 0.00000 0.00014 0.00014 -2.99396 D2 1.11551 -0.00001 0.00000 0.00018 0.00018 1.11569 D3 -0.93626 -0.00000 0.00000 0.00018 0.00018 -0.93609 D4 -0.84042 -0.00000 0.00000 0.00016 0.00016 -0.84026 D5 -3.01399 -0.00000 0.00000 0.00020 0.00020 -3.01380 D6 1.21742 0.00000 0.00000 0.00020 0.00020 1.21761 D7 1.22215 -0.00000 0.00000 0.00018 0.00018 1.22233 D8 -0.95142 -0.00000 0.00000 0.00021 0.00021 -0.95121 D9 -3.00320 0.00000 0.00000 0.00021 0.00021 -3.00298 D10 3.13134 0.00000 0.00000 0.00036 0.00036 3.13170 D11 -1.05514 0.00000 0.00000 0.00039 0.00039 -1.05475 D12 1.05554 0.00000 0.00000 0.00035 0.00035 1.05589 D13 0.93892 0.00000 0.00000 0.00033 0.00033 0.93925 D14 3.03563 0.00000 0.00000 0.00036 0.00036 3.03598 D15 -1.13688 -0.00000 0.00000 0.00032 0.00032 -1.13656 D16 -1.09170 -0.00000 0.00000 0.00031 0.00031 -1.09139 D17 1.00501 -0.00000 0.00000 0.00034 0.00034 1.00535 D18 3.11569 -0.00000 0.00000 0.00030 0.00030 3.11599 D19 -3.07391 0.00000 0.00000 -0.00016 -0.00016 -3.07407 D20 -0.99651 0.00000 0.00000 -0.00017 -0.00017 -0.99667 D21 1.11493 0.00000 0.00000 -0.00016 -0.00016 1.11477 D22 -0.88485 -0.00000 0.00000 -0.00019 -0.00019 -0.88505 D23 1.19255 -0.00000 0.00000 -0.00020 -0.00020 1.19235 D24 -2.97919 -0.00000 0.00000 -0.00020 -0.00020 -2.97939 D25 1.14978 -0.00000 0.00000 -0.00017 -0.00017 1.14961 D26 -3.05600 -0.00000 0.00000 -0.00017 -0.00017 -3.05617 D27 -0.94456 -0.00000 0.00000 -0.00017 -0.00017 -0.94473 D28 -3.08824 0.00000 0.00000 -0.00006 -0.00006 -3.08829 D29 -1.00012 0.00000 0.00000 -0.00007 -0.00007 -1.00020 D30 1.10320 0.00000 0.00000 -0.00007 -0.00007 1.10313 D31 -0.90162 -0.00000 0.00000 -0.00010 -0.00010 -0.90172 D32 1.18649 -0.00000 0.00000 -0.00011 -0.00011 1.18637 D33 -2.99338 -0.00000 0.00000 -0.00011 -0.00011 -2.99348 D34 1.14452 -0.00000 0.00000 -0.00009 -0.00009 1.14443 D35 -3.05055 -0.00000 0.00000 -0.00011 -0.00011 -3.05066 D36 -0.94723 -0.00000 0.00000 -0.00010 -0.00010 -0.94733 D37 -2.94918 0.00000 0.00000 0.00046 0.00046 -2.94873 D38 -0.82777 0.00000 0.00000 0.00050 0.00050 -0.82726 D39 1.18660 0.00000 0.00000 0.00049 0.00049 1.18708 D40 1.14371 -0.00000 0.00000 0.00045 0.00045 1.14415 D41 -3.01807 0.00000 0.00000 0.00049 0.00049 -3.01757 D42 -1.00370 -0.00000 0.00000 0.00048 0.00048 -1.00322 D43 -0.90369 -0.00000 0.00000 0.00045 0.00045 -0.90324 D44 1.21773 0.00000 0.00000 0.00049 0.00049 1.21822 D45 -3.05109 -0.00000 0.00000 0.00048 0.00048 -3.05061 D46 3.07195 -0.00000 0.00000 0.00036 0.00036 3.07230 D47 -1.11761 -0.00000 0.00000 0.00036 0.00036 -1.11724 D48 0.98898 -0.00000 0.00000 0.00033 0.00033 0.98931 D49 0.93313 0.00000 0.00000 0.00034 0.00034 0.93347 D50 3.02677 0.00000 0.00000 0.00034 0.00034 3.02711 D51 -1.14984 0.00000 0.00000 0.00031 0.00031 -1.14953 D52 -1.07079 -0.00000 0.00000 0.00032 0.00032 -1.07048 D53 1.02284 -0.00000 0.00000 0.00032 0.00032 1.02316 D54 3.12942 -0.00000 0.00000 0.00029 0.00029 3.12971 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-4.830153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5567 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5395 -DE/DX = 0.0 ! ! R3 R(1,19) 1.5392 -DE/DX = 0.0 ! ! R4 R(1,23) 1.1022 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5463 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1032 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0945 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0938 -DE/DX = 0.0 ! ! R11 R(7,8) 1.5344 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0955 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1004 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0962 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0952 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0973 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0963 -DE/DX = 0.0 ! ! R18 R(15,17) 1.094 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0982 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0963 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0984 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.44 -DE/DX = 0.0 ! ! A2 A(2,1,19) 112.7705 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.2295 -DE/DX = 0.0 ! ! A4 A(15,1,19) 108.7454 -DE/DX = 0.0 ! ! A5 A(15,1,23) 107.8893 -DE/DX = 0.0 ! ! A6 A(19,1,23) 107.5303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1154 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.7428 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.0127 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.3891 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.7256 -DE/DX = 0.0 ! ! A12 A(7,2,14) 107.6104 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3719 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.8497 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.1245 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.4984 -DE/DX = 0.0 ! ! A17 A(4,3,6) 106.9843 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.7871 -DE/DX = 0.0 ! ! A19 A(2,7,8) 114.9854 -DE/DX = 0.0 ! ! A20 A(2,7,12) 109.6054 -DE/DX = 0.0 ! ! A21 A(2,7,13) 108.691 -DE/DX = 0.0 ! ! A22 A(8,7,12) 107.7598 -DE/DX = 0.0 ! ! A23 A(8,7,13) 109.4352 -DE/DX = 0.0 ! ! A24 A(12,7,13) 105.9881 -DE/DX = 0.0 ! ! A25 A(7,8,9) 110.6785 -DE/DX = 0.0 ! ! A26 A(7,8,10) 112.523 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.0446 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.234 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.5246 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.6121 -DE/DX = 0.0 ! ! A31 A(1,15,16) 110.5289 -DE/DX = 0.0 ! ! A32 A(1,15,17) 112.9907 -DE/DX = 0.0 ! ! A33 A(1,15,18) 110.7204 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.2061 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.4399 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7225 -DE/DX = 0.0 ! ! A37 A(1,19,20) 110.4523 -DE/DX = 0.0 ! ! A38 A(1,19,21) 111.0064 -DE/DX = 0.0 ! ! A39 A(1,19,22) 112.5513 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.4067 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.3741 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.8343 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -171.5493 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 63.9142 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) -53.6438 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -48.1526 -DE/DX = 0.0 ! ! D5 D(19,1,2,7) -172.6891 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 69.7529 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 70.024 -DE/DX = 0.0 ! ! D8 D(23,1,2,7) -54.5124 -DE/DX = 0.0 ! ! D9 D(23,1,2,14) -172.0705 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 179.4126 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) -60.4549 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) 60.4781 -DE/DX = 0.0 ! ! D13 D(19,1,15,16) 53.796 -DE/DX = 0.0 ! ! D14 D(19,1,15,17) 173.9285 -DE/DX = 0.0 ! ! D15 D(19,1,15,18) -65.1384 -DE/DX = 0.0 ! ! D16 D(23,1,15,16) -62.5496 -DE/DX = 0.0 ! ! D17 D(23,1,15,17) 57.5829 -DE/DX = 0.0 ! ! D18 D(23,1,15,18) 178.5159 -DE/DX = 0.0 ! ! D19 D(2,1,19,20) -176.1221 -DE/DX = 0.0 ! ! D20 D(2,1,19,21) -57.0956 -DE/DX = 0.0 ! ! D21 D(2,1,19,22) 63.881 -DE/DX = 0.0 ! ! D22 D(15,1,19,20) -50.6983 -DE/DX = 0.0 ! ! D23 D(15,1,19,21) 68.3282 -DE/DX = 0.0 ! ! D24 D(15,1,19,22) -170.6952 -DE/DX = 0.0 ! ! D25 D(23,1,19,20) 65.8777 -DE/DX = 0.0 ! ! D26 D(23,1,19,21) -175.0958 -DE/DX = 0.0 ! ! D27 D(23,1,19,22) -54.1192 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -176.9429 -DE/DX = 0.0 ! ! D29 D(1,2,3,5) -57.3029 -DE/DX = 0.0 ! ! D30 D(1,2,3,6) 63.2084 -DE/DX = 0.0 ! ! D31 D(7,2,3,4) -51.6592 -DE/DX = 0.0 ! ! D32 D(7,2,3,5) 67.9807 -DE/DX = 0.0 ! ! D33 D(7,2,3,6) -171.5079 -DE/DX = 0.0 ! ! D34 D(14,2,3,4) 65.5764 -DE/DX = 0.0 ! ! D35 D(14,2,3,5) -174.7836 -DE/DX = 0.0 ! ! D36 D(14,2,3,6) -54.2722 -DE/DX = 0.0 ! ! D37 D(1,2,7,8) -168.9757 -DE/DX = 0.0 ! ! D38 D(1,2,7,12) -47.4276 -DE/DX = 0.0 ! ! D39 D(1,2,7,13) 67.9871 -DE/DX = 0.0 ! ! D40 D(3,2,7,8) 65.5295 -DE/DX = 0.0 ! ! D41 D(3,2,7,12) -172.9224 -DE/DX = 0.0 ! ! D42 D(3,2,7,13) -57.5076 -DE/DX = 0.0 ! ! D43 D(14,2,7,8) -51.7774 -DE/DX = 0.0 ! ! D44 D(14,2,7,12) 69.7707 -DE/DX = 0.0 ! ! D45 D(14,2,7,13) -174.8145 -DE/DX = 0.0 ! ! D46 D(2,7,8,9) 176.0095 -DE/DX = 0.0 ! ! D47 D(2,7,8,10) -64.0341 -DE/DX = 0.0 ! ! D48 D(2,7,8,11) 56.6642 -DE/DX = 0.0 ! ! D49 D(12,7,8,9) 53.4644 -DE/DX = 0.0 ! ! D50 D(12,7,8,10) 173.4209 -DE/DX = 0.0 ! ! D51 D(12,7,8,11) -65.8809 -DE/DX = 0.0 ! ! D52 D(13,7,8,9) -61.3518 -DE/DX = 0.0 ! ! D53 D(13,7,8,10) 58.6046 -DE/DX = 0.0 ! ! D54 D(13,7,8,11) 179.3028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.223775D-01 0.568781D-01 0.189725D+00 x -0.828803D-02 -0.210661D-01 -0.702689D-01 y -0.182210D-01 -0.463132D-01 -0.154484D+00 z -0.100029D-01 -0.254248D-01 -0.848079D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.751494D+02 0.111360D+02 0.123905D+02 aniso 0.157985D+02 0.234110D+01 0.260482D+01 xx 0.735706D+02 0.109020D+02 0.121302D+02 yx 0.325122D+01 0.481781D+00 0.536053D+00 yy 0.707978D+02 0.104912D+02 0.116730D+02 zx 0.296099D+00 0.438773D-01 0.488201D-01 zy -0.665129D+01 -0.985620D+00 -0.109665D+01 zz 0.810799D+02 0.120148D+02 0.133683D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07651731 -0.03604344 0.00663256 6 -1.00290682 2.43941875 -1.28497149 6 1.06612464 3.65892134 -2.92580761 1 0.42475502 5.44857000 -3.74060555 1 2.76299746 4.05878376 -1.79871430 1 1.62656657 2.44445406 -4.50172746 6 -2.02083921 4.36258528 0.66549473 6 -3.42393976 6.63211388 -0.46959773 1 -4.20101965 7.83489186 1.02721762 1 -2.19548809 7.82113531 -1.63583687 1 -5.00687731 6.01120873 -1.65659767 1 -3.31400320 3.40935424 1.97119317 1 -0.43283166 5.04005685 1.82469182 1 -2.58331534 1.91781071 -2.54037034 6 -2.23340395 -1.47371728 1.32762568 1 -1.52057762 -3.21315498 2.19850437 1 -3.14333883 -0.37068776 2.82071494 1 -3.69823798 -2.01710663 -0.03838003 6 1.25412912 -1.84208002 -1.84497852 1 1.75976635 -3.61142113 -0.89308172 1 0.01105519 -2.32583691 -3.43535684 1 2.99377213 -1.04030104 -2.62228063 1 1.31304881 0.50879178 1.45936466 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.223775D-01 0.568781D-01 0.189725D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.223775D-01 0.568781D-01 0.189725D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.751494D+02 0.111360D+02 0.123905D+02 aniso 0.157985D+02 0.234110D+01 0.260482D+01 xx 0.720281D+02 0.106735D+02 0.118758D+02 yx -0.432407D+01 -0.640761D+00 -0.712943D+00 yy 0.829703D+02 0.122949D+02 0.136800D+02 zx -0.407743D+01 -0.604213D+00 -0.672278D+00 zy -0.117365D+01 -0.173917D+00 -0.193508D+00 zz 0.704499D+02 0.104396D+02 0.116156D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C7H16\BESSELMAN\06-Jun-2023\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C7H16 conformer 2\\0,1\C,-0.0419277655,0.0159151512,-0.0021026408\C ,0.0404812133,-0.0351235039,1.5516248441\C,1.4876597095,0.0940533505,2 .0597064315\H,1.537508556,0.0027617743,3.1492792804\H,2.1236790773,-0. 6933847014,1.6328183314\H,1.9310447808,1.0594841522,1.7993438048\C,-0. 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You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 6 minutes 44.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 45.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 6 16:38:12 2023.